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Merge pull request #203 from MassBank/release-2022.12
Release version 2022.12
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,63 @@ | ||
| ACCESSION: MSBNK-ACES_SU-AS000001 | ||
| RECORD_TITLE: 2,4-Dinitrophenol; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]- | ||
| DATE: 2020.05.07 | ||
| AUTHORS: ACESx, Jonathan W. Martin Group | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022 | ||
| COMMENT: CONFIDENCE Standard Compound (Level 1) | ||
| CH$NAME: 2,4-Dinitrophenol | ||
| CH$NAME: alpha-Dinitrophenol | ||
| CH$COMPOUND_CLASS: Benzene Derivatives; Phenols; Nitrophenols; Dinitrophenols | ||
| CH$FORMULA: C6H4N2O5 | ||
| CH$EXACT_MASS: 184.0120 | ||
| CH$SMILES: Oc1ccc(cc1N(=O)=O)N(=O)=O | ||
| CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | ||
| AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific) | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 30000 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 8.780350 | ||
| AC$CHROMATOGRAPHY: UOA_RTI 155.4452 | ||
| AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water | ||
| AC$CHROMATOGRAPHY: SOLVENT B MeOH | ||
| MS$FOCUSED_ION: BASE_PEAK 183.00467 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 183.0050 | ||
| MS$FOCUSED_ION: ION_TYPE [M-H]- | ||
| MS$DATA_PROCESSING: WHOLE MS-DIAL | ||
| PK$SPLASH: splash10-0ue9-2900000000-73b9466a5f8650988435 | ||
| PK$NUM_PEAK: 26 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 59.01379 854985 119 | ||
| 59.96718 769600 107 | ||
| 61.98832 132052 18 | ||
| 67.01904 187315 26 | ||
| 68.99815 123525 17 | ||
| 69.03477 102042 14 | ||
| 75.96223 491092 69 | ||
| 76.97005 2857613 399 | ||
| 77.96951 125837 18 | ||
| 79.01883 166142 23 | ||
| 94.98076 123666 17 | ||
| 95.01409 1228596 172 | ||
| 109.01685 338840 47 | ||
| 111.01996 171186 24 | ||
| 123.00861 3705633 517 | ||
| 124.01204 245561 34 | ||
| 125.01207 225296 31 | ||
| 136.93642 154577 22 | ||
| 137.01224 823606 115 | ||
| 153.00699 3508267 490 | ||
| 154.01036 211395 30 | ||
| 154.94737 5636490 787 | ||
| 155.94708 530592 74 | ||
| 156.94391 358677 50 | ||
| 168.96381 173110 24 | ||
| 183.00467 7154076 999 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,49 @@ | ||
| ACCESSION: MSBNK-ACES_SU-AS000002 | ||
| RECORD_TITLE: 2-Nitrophenol; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]- | ||
| DATE: 2020.05.07 | ||
| AUTHORS: ACESx, Martin Group | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022 | ||
| COMMENT: CONFIDENCE Standard Compound (Level 1) | ||
| CH$NAME: 2-Nitrophenol | ||
| CH$NAME: Mononitrophenol | ||
| CH$COMPOUND_CLASS: Benzene Derivatives; Phenols; Nitrophenols | ||
| CH$FORMULA: C6H5NO3 | ||
| CH$EXACT_MASS: 139.0269 | ||
| CH$SMILES: Oc1ccccc1[N+]([O-])=O | ||
| CH$IUPAC: InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H | ||
| AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific) | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 30000 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 11.453540 | ||
| AC$CHROMATOGRAPHY: UOA_RTI 316.4278809 | ||
| AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water | ||
| AC$CHROMATOGRAPHY: SOLVENT B MeOH | ||
| MS$FOCUSED_ION: BASE_PEAK 108.02158 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 138.4893 | ||
| MS$FOCUSED_ION: ION_TYPE [M-H]- | ||
| MS$DATA_PROCESSING: WHOLE MS-DIAL | ||
| PK$SPLASH: splash10-0a5i-4900000000-78176847964b268f585b | ||
| PK$NUM_PEAK: 12 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 59.00502 3032768 105 | ||
| 59.01377 3016134 104 | ||
| 65.00318 194238 7 | ||
| 68.99598 153373 5 | ||
| 80.02704 18971918 655 | ||
| 81.0301 1005640 35 | ||
| 91.01885 2309474 80 | ||
| 92.02216 289352 10 | ||
| 92.02689 289352 10 | ||
| 108.02158 28915464 999 | ||
| 109.02525 1920181 66 | ||
| 138.02025 23245180 803 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,53 @@ | ||
| ACCESSION: MSBNK-ACES_SU-AS000003 | ||
| RECORD_TITLE: 3,5-Dinitrosalicylic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]- | ||
| DATE: 2020.05.07 | ||
| AUTHORS: ACESx, Martin Group | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022 | ||
| COMMENT: CONFIDENCE Standard Compound (Level 1) | ||
| CH$NAME: 3,5-Dinitrosalicylic acid | ||
| CH$NAME: 2-hydroxy-3,5-dinitrobenzoic acid | ||
| CH$COMPOUND_CLASS: Nitrobenzoic Acids; Phenols; Hydroxybenzoic acid; Salicylates | ||
| CH$FORMULA: C7H4N2O7 | ||
| CH$EXACT_MASS: 228.0018 | ||
| CH$SMILES: OC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] | ||
| CH$IUPAC: InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) | ||
| AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific) | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 30000 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 11.127040 | ||
| AC$CHROMATOGRAPHY: UOA_RTI 287.523782784 | ||
| AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water | ||
| AC$CHROMATOGRAPHY: SOLVENT B MeOH | ||
| MS$FOCUSED_ION: BASE_PEAK 183.00505 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 226.9946 | ||
| MS$FOCUSED_ION: ION_TYPE [M-H]- | ||
| MS$DATA_PROCESSING: WHOLE MS-DIAL | ||
| PK$SPLASH: splash10-001i-0900000000-cac7bc0dc4fa74c504c8 | ||
| PK$NUM_PEAK: 16 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 58.02972 131547 25 | ||
| 59.01377 47546 9 | ||
| 67.01891 29907 6 | ||
| 68.99619 63820 12 | ||
| 68.99834 63820 12 | ||
| 83.05057 32733 6 | ||
| 95.0139 199244 38 | ||
| 109.01714 46240 9 | ||
| 123.0089 816601 154 | ||
| 124.01244 44811 8 | ||
| 153.00732 1277600 241 | ||
| 154.00981 93617 18 | ||
| 182.15495 122759 23 | ||
| 183.00505 5296104 999 | ||
| 184.00879 361879 68 | ||
| 226.99513 122761 23 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,42 @@ | ||
| ACCESSION: MSBNK-ACES_SU-AS000004 | ||
| RECORD_TITLE: 4-Methyl-2-nitrophenol; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]- | ||
| DATE: 2020.05.07 | ||
| AUTHORS: ACESx, Martin Group | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022 | ||
| COMMENT: CONFIDENCE Standard Compound (Level 1) | ||
| CH$NAME: 4-Methyl-2-nitrophenol | ||
| CH$NAME: Nitrocresol | ||
| CH$COMPOUND_CLASS: Nitrophenols; Benzene Derivatives; Cresols | ||
| CH$FORMULA: C7H7NO3 | ||
| CH$EXACT_MASS: 153.0426 | ||
| CH$SMILES: Cc1cc(c(cc1)O)[N+](=O)[O-] | ||
| CH$IUPAC: InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3 | ||
| AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific) | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 30000 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 12.599960 | ||
| AC$CHROMATOGRAPHY: UOA_RTI 417.917118916 | ||
| AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water | ||
| AC$CHROMATOGRAPHY: SOLVENT B MeOH | ||
| MS$FOCUSED_ION: BASE_PEAK 122.03759 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 152.0353 | ||
| MS$FOCUSED_ION: ION_TYPE [M-H]- | ||
| MS$DATA_PROCESSING: WHOLE MS-DIAL | ||
| PK$SPLASH: splash10-00di-0900000000-518bd272d24946fff828 | ||
| PK$NUM_PEAK: 5 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 121.02934 9446388 37 | ||
| 122.0318 257219520 994 | ||
| 122.03759 258534656 999 | ||
| 123.04094 19857504 77 | ||
| 152.03542 185877920 718 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,53 @@ | ||
| ACCESSION: MSBNK-ACES_SU-AS000005 | ||
| RECORD_TITLE: 5-Nitrosalicylic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]- | ||
| DATE: 2020.05.07 | ||
| AUTHORS: ACESx, Martin Group | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022 | ||
| COMMENT: CONFIDENCE Standard Compound (Level 1) | ||
| CH$NAME: 5-Nitrosalicylic acid | ||
| CH$NAME: 2-hydroxy-5-nitrobenzoic acid | ||
| CH$COMPOUND_CLASS: Nitrobenzoic Acids; Phenols; Hydroxybenzoic acid | ||
| CH$FORMULA: C7H5NO5 | ||
| CH$EXACT_MASS: 183.0168 | ||
| CH$SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O | ||
| CH$IUPAC: InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11) | ||
| AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific) | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 30000 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 9.040550 | ||
| AC$CHROMATOGRAPHY: UOA_RTI 102.8128739 | ||
| AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water | ||
| AC$CHROMATOGRAPHY: SOLVENT B MeOH | ||
| MS$FOCUSED_ION: BASE_PEAK 138.02016 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 182.0094 | ||
| MS$FOCUSED_ION: ION_TYPE [M-H]- | ||
| MS$DATA_PROCESSING: WHOLE MS-DIAL | ||
| PK$SPLASH: splash10-000i-0900000000-cf0c96eb995f4f371c7d | ||
| PK$NUM_PEAK: 16 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 59.96715 1 1 | ||
| 92.02689 239384 2 | ||
| 95.01385 18746 1 | ||
| 108.02213 72494000 494 | ||
| 109.02513 4612332 31 | ||
| 110.02621 154944 1 | ||
| 136.01691 57953 1 | ||
| 136.9369 248013 2 | ||
| 138.00975 72719688 495 | ||
| 138.02016 146614832 999 | ||
| 139.02034 10069902 69 | ||
| 139.02298 10069987 69 | ||
| 140.02376 799068 5 | ||
| 141.02774 20213 1 | ||
| 164.53304 8504 1 | ||
| 182.00996 3833775 26 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,69 @@ | ||
| ACCESSION: MSBNK-ACES_SU-AS000006 | ||
| RECORD_TITLE: Perfluorobutanoic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]- | ||
| DATE: 2020.05.07 | ||
| AUTHORS: ACESx, Martin Group | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022 | ||
| COMMENT: CONFIDENCE Standard Compound (Level 1) | ||
| CH$NAME: Perfluorobutanoic acid | ||
| CH$NAME: 2,2,3,3,4,4,4-heptafluorobutanoic acid | ||
| CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Caprylates; Carboxylic acid; Fluoroalkanoic acid; Water repellant; PFAS | ||
| CH$FORMULA: C4HF7O2 | ||
| CH$EXACT_MASS: 213.9865 | ||
| CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)F | ||
| CH$IUPAC: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) | ||
| AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific) | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 30000 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 9.688442 | ||
| AC$CHROMATOGRAPHY: UOA_RTI 160.1688737782 | ||
| AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water | ||
| AC$CHROMATOGRAPHY: SOLVENT B MeOH | ||
| MS$FOCUSED_ION: BASE_PEAK 168.98988 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 212.9793 | ||
| MS$FOCUSED_ION: ION_TYPE [M-H]- | ||
| MS$DATA_PROCESSING: WHOLE MS-DIAL | ||
| PK$SPLASH: splash10-014i-0900000000-c8f98dbce216698f2c7e | ||
| PK$NUM_PEAK: 32 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 57.03447 9229 15 | ||
| 59.01376 55229 91 | ||
| 78.95914 25609 42 | ||
| 78.96704 25608 42 | ||
| 81.95316 4662 8 | ||
| 90.97125 4370 7 | ||
| 95.95236 4146 7 | ||
| 98.92952 7968 13 | ||
| 108.02213 21232 35 | ||
| 126.90485 34372 56 | ||
| 128.99295 7072 12 | ||
| 132.86787 11566 19 | ||
| 134.86517 13280 22 | ||
| 136.94894 6733 11 | ||
| 138.02022 55156 90 | ||
| 141.09248 3955 6 | ||
| 149.09744 9077 15 | ||
| 153.1284 11858 19 | ||
| 157.06563 7092 12 | ||
| 161.00427 5444 9 | ||
| 168.98988 608968 999 | ||
| 169.99306 15059 25 | ||
| 171.99988 300984 494 | ||
| 176.90701 10640 17 | ||
| 176.92975 3787 6 | ||
| 182.00974 75590 124 | ||
| 185.06073 15928 26 | ||
| 194.93889 5699 9 | ||
| 197.11795 12555 21 | ||
| 201.11298 4395 7 | ||
| 211.04027 3772 6 | ||
| 212.97894 5036 8 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,55 @@ | ||
| ACCESSION: MSBNK-ACES_SU-AS000007 | ||
| RECORD_TITLE: Perfluoropentanoic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]- | ||
| DATE: 2020.05.07 | ||
| AUTHORS: ACESx, Martin Group | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022 | ||
| COMMENT: CONFIDENCE Standard Compound (Level 1) | ||
| CH$NAME: Perfluoropentanoic acid | ||
| CH$NAME: 2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid | ||
| CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Carboxylic acid; Valerates; Fluoroalkanoic acid; PFAS | ||
| CH$FORMULA: C5HF9O2 | ||
| CH$EXACT_MASS: 263.9833 | ||
| CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | ||
| CH$IUPAC: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) | ||
| AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific) | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 30000 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 12.234110 | ||
| AC$CHROMATOGRAPHY: UOA_RTI 385.529479381 | ||
| AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water | ||
| AC$CHROMATOGRAPHY: SOLVENT B MeOH | ||
| MS$FOCUSED_ION: BASE_PEAK 218.9854 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 262.9761 | ||
| MS$FOCUSED_ION: ION_TYPE [M-H]- | ||
| MS$DATA_PROCESSING: WHOLE MS-DIAL | ||
| PK$SPLASH: splash10-014i-2290000000-9e7ac182e57bf0a8e23e | ||
| PK$NUM_PEAK: 18 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 61.98822 108861 89 | ||
| 68.99587 265639 218 | ||
| 76.9702 98281 81 | ||
| 79.95732 88765 73 | ||
| 123.00867 29980 25 | ||
| 136.93668 86333 71 | ||
| 153.00717 73123 60 | ||
| 154.94754 116153 95 | ||
| 176.92926 29004 24 | ||
| 183.00481 145142 119 | ||
| 196.90401 25640 21 | ||
| 213.0549 176407 145 | ||
| 214.9137 37102 30 | ||
| 215.23181 71546 59 | ||
| 217.00378 42182 35 | ||
| 218.9854 1217092 999 | ||
| 255.23225 340296 279 | ||
| 256.2355 54727 45 | ||
| // |
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