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Merge pull request #241 from MassBank/release-2023.09
Release version 2023.09
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|---|---|---|
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@@ -20,18 +20,14 @@ jobs: | |
| with: | ||
| distribution: 'temurin' | ||
| java-version: '11' | ||
| - name: Set up Maven | ||
| uses: stCarolas/[email protected] | ||
| with: | ||
| maven-version: 3.6.3 | ||
| - name: Checkout massbank-web dev | ||
| uses: actions/checkout@v3 | ||
| with: | ||
| repository: MassBank/MassBank-web | ||
| path: .scripts/MassBank-web | ||
| fetch-depth: 1 | ||
| ref: dev | ||
| if: ${{ github.ref != 'ref/heads/main' }} | ||
| if: ${{ (github.ref != 'refs/heads/main') && (github.base_ref != 'main') }} | ||
|
|
||
| - name: Checkout massbank-web main | ||
| uses: actions/checkout@v3 | ||
|
|
@@ -40,10 +36,11 @@ jobs: | |
| path: .scripts/MassBank-web | ||
| fetch-depth: 1 | ||
| ref: main | ||
| if: ${{ github.ref == 'ref/heads/main' }} | ||
| if: ${{ (github.ref == 'refs/heads/main') || (github.base_ref == 'main') }} | ||
|
|
||
| - name: Build with Maven | ||
| run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package | ||
| working-directory: .scripts/MassBank-web/MassBank-Project | ||
| run: mvn -q -f MassBank-lib/pom.xml package | ||
|
|
||
| - name: Run the validating script | ||
| run: bash .scripts/run_validation.sh | ||
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| @@ -0,0 +1,73 @@ | ||
| ACCESSION: MSBNK-Antwerp_Univ-METOX_N100101_F638 | ||
| RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ | ||
| DATE: 2022.03.23 | ||
| AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium | ||
| COMMENT: CONFIDENCE Standard compound | ||
| COMMENT: INTERNAL_ID 1001 | ||
| CH$NAME: SPHINGOMYELIN | ||
| CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine | ||
| CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate | ||
| CH$COMPOUND_CLASS: N/A; Metabolomics Standard | ||
| CH$FORMULA: C41H83N2O6P | ||
| CH$EXACT_MASS: 730.5989 | ||
| CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC | ||
| CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 | ||
| CH$LINK: CAS 58909-84-5 | ||
| CH$LINK: CHEBI 83358 | ||
| CH$LINK: LIPIDMAPS LMSP03010001 | ||
| CH$LINK: PUBCHEM CID:6453725 | ||
| CH$LINK: INCHIKEY LKQLRGMMMAHREN-YJFXYUILSA-N | ||
| CH$LINK: CHEMSPIDER 4956085 | ||
| AC$INSTRUMENT: Agilent 6560 QTOF | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QTOF | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 5000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-1577 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME N/A | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min | ||
| AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid | ||
| AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid | ||
| MS$FOCUSED_ION: BASE_PEAK 388.3953 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 731.6062 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 90286 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 | ||
| PK$SPLASH: splash10-001i-0900000000-372ac35630b69f66c500 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 86.0963 C5H12N+ 2 86.0964 -1.5 | ||
| 104.1075 CH17N2OP+ 2 104.1073 2.27 | ||
| 125.0011 C2H6O4P+ 4 124.9998 9.87 | ||
| 184.0729 C9H12O4+ 5 184.073 -0.41 | ||
| 185.0762 C4H13N2O6+ 2 185.0768 -3.49 | ||
| 197.6303 C3H83NO4+ 2 197.6317 -7.05 | ||
| 265.286 C12H42O3P+ 6 265.2866 -2.43 | ||
| 507.29 C31H42NO3P+ 12 507.2897 0.65 | ||
| 679.3876 C39H56N2O6P+ 2 679.3871 0.86 | ||
| 713.6029 C41H82N2O5P+ 1 713.5956 10.3 | ||
| 714.6028 C41H83N2O5P+ 1 714.6034 -0.82 | ||
| 731.6098 C41H84N2O6P+ 1 731.6062 5.02 | ||
| PK$NUM_PEAK: 12 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 86.0963 595.9 27 | ||
| 104.1075 436.1 20 | ||
| 125.0011 227.2 10 | ||
| 184.0729 21294 999 | ||
| 185.0762 1218.7 57 | ||
| 197.6303 22.8 1 | ||
| 265.286 124 5 | ||
| 507.29 42.7 2 | ||
| 679.3876 25.2 1 | ||
| 713.6029 248.2 11 | ||
| 714.6028 104.2 4 | ||
| 731.6098 1170.5 54 | ||
| // |
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|---|---|---|
| @@ -0,0 +1,71 @@ | ||
| ACCESSION: MSBNK-Antwerp_Univ-METOX_N100102_EF88 | ||
| RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ | ||
| DATE: 2022.03.23 | ||
| AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium | ||
| COMMENT: CONFIDENCE Standard compound | ||
| COMMENT: INTERNAL_ID 1001 | ||
| CH$NAME: SPHINGOMYELIN | ||
| CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine | ||
| CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate | ||
| CH$COMPOUND_CLASS: N/A; Metabolomics Standard | ||
| CH$FORMULA: C41H83N2O6P | ||
| CH$EXACT_MASS: 730.5989 | ||
| CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC | ||
| CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 | ||
| CH$LINK: CAS 58909-84-5 | ||
| CH$LINK: CHEBI 83358 | ||
| CH$LINK: LIPIDMAPS LMSP03010001 | ||
| CH$LINK: PUBCHEM CID:6453725 | ||
| CH$LINK: INCHIKEY LKQLRGMMMAHREN-YJFXYUILSA-N | ||
| CH$LINK: CHEMSPIDER 4956085 | ||
| AC$INSTRUMENT: Agilent 6560 QTOF | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QTOF | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 5000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-734 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME N/A | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min | ||
| AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid | ||
| AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid | ||
| MS$FOCUSED_ION: BASE_PEAK 388.3953 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 731.6062 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 79559 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 | ||
| PK$SPLASH: splash10-001i-0900000600-8181df470785b6170d76 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 86.095 C5H12N+ 3 86.0964 -17.05 | ||
| 98.9821 H4O4P+ 1 98.9842 -20.68 | ||
| 124.9977 C4HN2O3+ 3 124.9982 -3.45 | ||
| 184.0726 C9H12O4+ 5 184.073 -2.31 | ||
| 185.0745 C9H14O2P+ 3 185.0726 10.57 | ||
| 287.1721 C14H25NO5+ 6 287.1727 -2.09 | ||
| 412.3131 C27H43NP+ 10 412.3128 0.93 | ||
| 546.486 C28H69NO6P+ 14 546.4857 0.54 | ||
| 705.4024 C41H58N2O6P+ 1 705.4027 -0.49 | ||
| 713.5957 C41H82N2O5P+ 1 713.5956 0.15 | ||
| 731.6078 C41H84N2O6P+ 1 731.6062 2.28 | ||
| PK$NUM_PEAK: 11 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 86.095 641.7 56 | ||
| 98.9821 182.9 16 | ||
| 124.9977 94.1 8 | ||
| 184.0726 11388 999 | ||
| 185.0745 236.3 20 | ||
| 287.1721 57.6 5 | ||
| 412.3131 164.5 14 | ||
| 546.486 63.1 5 | ||
| 705.4024 182.8 16 | ||
| 713.5957 277.5 24 | ||
| 731.6078 7588.6 665 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,79 @@ | ||
| ACCESSION: MSBNK-Antwerp_Univ-METOX_N100103_FB57 | ||
| RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ | ||
| DATE: 2022.03.23 | ||
| AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium | ||
| COMMENT: CONFIDENCE Standard compound | ||
| COMMENT: INTERNAL_ID 1001 | ||
| CH$NAME: SPHINGOMYELIN | ||
| CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine | ||
| CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate | ||
| CH$COMPOUND_CLASS: N/A; Metabolomics Standard | ||
| CH$FORMULA: C41H83N2O6P | ||
| CH$EXACT_MASS: 730.5989 | ||
| CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC | ||
| CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 | ||
| CH$LINK: CAS 58909-84-5 | ||
| CH$LINK: CHEBI 83358 | ||
| CH$LINK: LIPIDMAPS LMSP03010001 | ||
| CH$LINK: PUBCHEM CID:6453725 | ||
| CH$LINK: INCHIKEY LKQLRGMMMAHREN-YJFXYUILSA-N | ||
| CH$LINK: CHEMSPIDER 4956085 | ||
| AC$INSTRUMENT: Agilent 6560 QTOF | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QTOF | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 5000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-733 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME N/A | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min | ||
| AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid | ||
| AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid | ||
| MS$FOCUSED_ION: BASE_PEAK 388.3953 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 731.6062 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 68107 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 | ||
| PK$SPLASH: splash10-001i-1900000000-6c1e39124070d56d102f | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 71.0717 C4H9N+ 3 71.073 -17.79 | ||
| 80.9731 H2O3P+ 1 80.9736 -6.58 | ||
| 86.0971 CH15N2P+ 2 86.0967 3.93 | ||
| 101.2407 C3H34P+ 1 101.2393 13.69 | ||
| 104.1058 C5H14NO+ 3 104.107 -11.84 | ||
| 123.1142 C2H20O3P+ 4 123.1145 -1.9 | ||
| 124.9992 C2H6O4P+ 3 124.9998 -4.74 | ||
| 128.1059 C7H14NO+ 4 128.107 -8.17 | ||
| 137.1317 C10H17+ 4 137.1325 -5.86 | ||
| 166.0622 C9H10O3+ 6 166.0624 -1.76 | ||
| 184.0728 C9H12O4+ 5 184.073 -1.33 | ||
| 185.0761 C4H13N2O6+ 2 185.0768 -3.72 | ||
| 222.9699 C11N2O2P+ 3 222.9692 3.2 | ||
| 443.1716 C27H25NO5+ 11 443.1727 -2.5 | ||
| 719.6011 C40H84N2O6P+ 1 719.6062 -7.03 | ||
| PK$NUM_PEAK: 15 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 71.0717 78.4 5 | ||
| 80.9731 107.5 7 | ||
| 86.0971 2547.8 170 | ||
| 101.2407 69.2 4 | ||
| 104.1058 401.3 26 | ||
| 123.1142 58 3 | ||
| 124.9992 1116.3 74 | ||
| 128.1059 71.1 4 | ||
| 137.1317 102.2 6 | ||
| 166.0622 260.1 17 | ||
| 184.0728 14955.7 999 | ||
| 185.0761 260 17 | ||
| 222.9699 68.3 4 | ||
| 443.1716 114 7 | ||
| 719.6011 48.1 3 | ||
| // |
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