BEGIN IONS TITLE=CCMSLIB00012079422 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=(-)-Epicatechin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079422 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079422 SCANS=1 108.021622 2.0 109.029587 100.0 121.029709 16.0 122.037491 4.0 123.045219 56.0 125.024513 80.0 135.045227 7.0 137.024475 39.0 138.032303 5.0 139.040024 9.0 145.029526 4.0 146.037308 3.0 147.045044 2.0 149.024612 21.0 150.032166 3.0 151.040085 48.0 159.045135 7.0 160.053055 6.0 161.024536 4.0 161.060959 21.0 162.032272 7.0 163.039948 5.0 164.011673 13.0 165.019592 18.0 166.027023 4.0 167.034912 9.0 173.060623 3.0 174.032364 2.0 174.068146 2.0 175.040054 9.0 175.076111 8.0 177.055618 3.0 179.035324 25.0 180.042892 2.0 185.06076 4.0 186.06868 2.0 187.040207 21.0 188.048004 17.0 199.076202 3.0 201.055466 2.0 202.063599 12.0 203.071274 77.0 205.050644 43.0 212.047668 3.0 217.086792 4.0 221.082397 29.0 227.071457 12.0 230.058304 5.0 231.029587 3.0 245.081955 69.0 247.061066 7.0 271.061035 5.0 289.071777 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079423 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=(-)-Epicatechin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079423 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079423 SCANS=2 105.034279 7.0 107.050003 3.0 108.021599 12.0 109.029327 100.0 117.034409 6.0 120.021393 2.0 121.029503 22.0 122.037376 21.0 123.045052 93.0 125.024399 16.0 131.049927 2.0 133.029175 3.0 133.065247 2.0 135.045044 9.0 137.024353 16.0 138.032043 3.0 145.029327 8.0 146.037018 4.0 147.045013 2.0 149.024155 5.0 149.060074 2.0 150.031998 8.0 151.039886 10.0 157.065552 2.0 158.037018 2.0 159.045029 14.0 160.052689 4.0 161.02417 2.0 161.06044 5.0 162.031937 3.0 163.039627 2.0 164.011246 6.0 173.060593 7.0 174.032013 2.0 175.039749 2.0 175.076096 4.0 185.060913 2.0 187.039948 6.0 188.047363 3.0 201.055603 3.0 203.070908 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079425 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=(E)-Cinnamic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC=C(C=C1)C=CC(=O)O INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079425 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079425 SCANS=4 100.088791 16.0 101.038544 100.0 101.314301 17.0 101.400757 4.0 101.875641 13.0 101.910942 12.0 103.248299 2.0 104.238007 3.0 105.778419 24.0 105.806534 3.0 106.114838 18.0 106.135193 3.0 107.719856 7.0 108.654381 4.0 108.729721 21.0 108.76313 8.0 110.536324 17.0 110.675117 6.0 111.62571 12.0 111.73262 12.0 111.75602 2.0 111.819283 5.0 113.157867 7.0 113.701988 6.0 114.184311 18.0 114.512039 5.0 114.940689 5.0 115.466331 6.0 116.234772 13.0 117.366982 51.0 117.933983 9.0 117.954102 3.0 118.599518 12.0 118.75573 8.0 119.392227 8.0 121.367233 51.0 121.411911 2.0 121.951088 2.0 124.083649 8.0 124.933311 8.0 125.992752 5.0 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7.0 1344.929565 9.0 1347.872437 15.0 1352.208008 19.0 1354.898315 10.0 1355.51001 11.0 1355.64978 3.0 1356.073486 5.0 1360.353027 3.0 1362.649414 9.0 1365.728516 14.0 1370.532471 39.0 1373.527588 5.0 1382.207153 48.0 1382.32666 2.0 1384.926147 7.0 1386.678223 2.0 1397.653564 11.0 1397.731201 11.0 1401.047607 21.0 1401.490356 14.0 1402.431763 8.0 1404.094849 4.0 1405.450073 3.0 1417.899536 11.0 1423.705322 10.0 1429.915039 18.0 1430.505981 7.0 1434.159912 11.0 1434.588745 2.0 1436.15625 12.0 1439.990234 5.0 1448.107666 21.0 1448.449341 9.0 1449.217896 12.0 1451.265381 10.0 1455.567383 23.0 1455.74292 14.0 1455.883911 3.0 1459.590454 2.0 1466.018555 7.0 1473.254272 20.0 1477.999512 6.0 1484.7323 8.0 1488.14917 8.0 1491.908447 7.0 1496.45105 7.0 1502.94104 9.0 1505.557617 16.0 1513.189453 4.0 1514.636475 6.0 1516.981689 10.0 1520.430542 26.0 1520.552124 2.0 1522.572388 16.0 1525.877075 14.0 1531.796509 5.0 1534.304443 10.0 1535.748535 12.0 1535.80896 2.0 1538.547729 33.0 1540.619019 5.0 1544.463013 4.0 1551.757446 5.0 1552.0802 5.0 1553.282104 3.0 1557.032349 11.0 1558.254028 21.0 1558.931885 8.0 1561.324463 3.0 1562.037598 5.0 1567.390015 3.0 1573.496094 57.0 1573.605225 4.0 1573.67688 2.0 1577.299561 2.0 1579.734253 10.0 1580.422729 6.0 1580.864136 7.0 1585.360107 4.0 1587.754639 2.0 1590.803833 20.0 1590.944092 6.0 1597.108643 15.0 1597.303833 13.0 1598.038696 9.0 1601.737793 5.0 1603.728271 11.0 1607.439087 23.0 1608.517944 4.0 1609.721191 7.0 1610.879028 12.0 1612.009521 9.0 1618.969116 18.0 1624.135254 4.0 1630.143188 21.0 1635.884399 11.0 1636.598267 11.0 1638.97998 13.0 1639.417358 11.0 1649.317261 36.0 1649.44104 2.0 1655.492554 14.0 1659.198242 11.0 1660.419434 36.0 1660.544434 3.0 1667.492065 3.0 1667.976562 4.0 1669.430908 6.0 1676.608887 33.0 1677.452637 19.0 1677.533691 10.0 1678.217041 10.0 1678.474243 5.0 1678.544556 5.0 1680.980347 10.0 1683.503906 6.0 1684.103149 19.0 1684.47937 2.0 1690.931519 7.0 1691.190918 18.0 1693.4198 9.0 1698.384521 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079426 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=2-3-Dihydroxybenzoic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079426 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079426 SCANS=7 108.022003 42.0 109.031174 100.0 153.019562 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079430 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=2-6-Dihydroxybenzoic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079430 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079430 SCANS=11 109.0308 100.0 135.009155 29.0 153.019608 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079431 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=2-6-Dihydroxybenzoic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079431 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079431 SCANS=12 107.013138 36.0 108.019768 2.0 109.028687 100.0 135.007843 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079432 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=2,4,6-Trihydroxybenzaldehyde 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=CC(=C(C(=C1)OC)C=O)OC INCHI=InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3 INCHIAUX=CRBZVDLXAIFERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079432 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079432 SCANS=5 107.013878 87.0 109.029671 8.0 111.008751 3.0 125.024681 13.0 151.003632 100.0 153.019119 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079433 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=2,4,6-Trihydroxybenzaldehyde 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=CC(=C(C(=C1)OC)C=O)OC INCHI=InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3 INCHIAUX=CRBZVDLXAIFERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079433 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079433 SCANS=6 107.013641 100.0 108.022339 2.0 109.029892 5.0 151.00412 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079437 PEPMASS=121.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=3-Hydroxybenzaldehyde 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC(=C1)O)C=O INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079437 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079437 SCANS=16 103.018806 3.0 120.022751 10.0 121.029762 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079438 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079438 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079438 SCANS=17 243.030075 4.0 254.022186 2.0 255.030609 14.0 271.026306 33.0 272.032776 2.0 300.029846 100.0 300.118958 2.0 315.051361 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079439 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079439 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079439 SCANS=18 65.00312 3.0 107.013832 6.0 108.021652 13.0 120.021622 3.0 135.00885 4.0 147.008896 2.0 148.016769 12.0 151.003647 2.0 163.003799 3.0 164.01178 4.0 171.045227 3.0 183.045334 3.0 187.040253 4.0 198.032227 3.0 199.040405 10.0 201.019547 5.0 203.03511 3.0 211.040283 4.0 213.019623 2.0 215.035217 9.0 226.027252 4.0 227.035263 13.0 229.014191 3.0 242.0224 2.0 243.030563 40.0 243.039276 2.0 243.066254 2.0 254.021973 2.0 255.030441 32.0 255.039413 2.0 271.026215 100.0 271.063477 4.0 299.019806 3.0 300.027771 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079440 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079440 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079440 SCANS=19 51.023701 6.0 63.023701 36.0 63.029461 2.0 65.00293 96.0 65.008636 6.0 65.039268 4.0 67.018669 4.0 68.997726 5.0 75.023849 2.0 77.039619 2.0 78.011177 2.0 79.018608 5.0 80.026688 4.0 83.013489 11.0 89.002769 2.0 89.039337 9.0 91.018661 24.0 91.054909 2.0 92.02639 3.0 93.034409 4.0 95.013802 8.0 96.021683 3.0 101.039413 13.0 103.018867 2.0 103.054962 3.0 107.013702 78.0 107.021011 5.0 108.021492 93.0 108.028893 6.0 109.029251 10.0 113.039452 5.0 114.047638 2.0 115.055199 24.0 115.063148 2.0 116.027161 2.0 117.034401 26.0 117.041656 2.0 119.013641 19.0 119.020973 2.0 119.04982 4.0 120.021507 23.0 120.029831 2.0 124.016434 2.0 125.039558 10.0 127.055023 19.0 127.063347 2.0 128.026077 2.0 129.034454 26.0 129.042679 2.0 130.041977 6.0 131.05011 10.0 132.021255 4.0 133.029266 27.0 133.037643 2.0 135.008667 17.0 136.016525 2.0 137.0242 2.0 139.055603 6.0 141.034485 24.0 141.043442 2.0 142.042267 6.0 143.050125 80.0 143.058945 6.0 144.021515 3.0 145.029404 100.0 145.037781 7.0 146.037216 5.0 147.008545 21.0 147.017593 2.0 147.045441 6.0 148.016541 39.0 148.025024 3.0 151.003372 7.0 153.034332 20.0 153.042297 2.0 154.042221 20.0 154.051376 2.0 155.050003 21.0 155.058273 2.0 156.021683 5.0 157.029449 33.0 157.038483 3.0 158.037277 13.0 159.045181 42.0 159.054626 3.0 160.0168 2.0 161.02446 4.0 163.003494 21.0 163.012924 2.0 164.011383 3.0 167.049957 5.0 169.029312 39.0 169.038025 4.0 170.037231 17.0 171.045074 71.0 171.053955 6.0 172.01683 7.0 173.024292 47.0 173.033478 4.0 174.031662 11.0 175.039795 15.0 175.049057 2.0 181.028885 8.0 182.03746 33.0 182.046066 2.0 183.04509 36.0 183.055023 3.0 184.016525 5.0 185.024277 24.0 185.03392 2.0 186.032013 18.0 186.042297 2.0 187.040085 66.0 187.049469 5.0 190.998077 2.0 197.024582 45.0 197.034775 4.0 198.032394 47.0 198.042343 4.0 199.040176 81.0 199.049881 7.0 200.011444 10.0 201.019333 63.0 201.029053 5.0 202.027069 10.0 203.034912 17.0 209.024307 3.0 210.032684 8.0 211.040146 14.0 213.019485 19.0 214.027039 24.0 214.037704 3.0 215.034943 62.0 215.045044 6.0 225.019165 10.0 226.027008 28.0 226.037201 3.0 227.03508 39.0 227.045914 3.0 229.014206 21.0 229.024689 2.0 241.013687 6.0 242.021973 42.0 242.032333 4.0 243.029907 39.0 243.040924 4.0 253.014526 2.0 254.021088 2.0 255.029877 10.0 270.016937 2.0 271.02478 28.0 271.036804 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079441 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079441 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079441 SCANS=20 51.023628 11.0 63.02367 35.0 63.029419 2.0 65.00293 100.0 65.008553 6.0 65.039337 3.0 67.018509 4.0 68.998062 8.0 75.023682 6.0 77.039513 2.0 79.018761 4.0 83.013428 3.0 88.031609 2.0 89.003113 3.0 89.039398 23.0 91.01857 15.0 93.034012 2.0 95.01368 6.0 99.023712 2.0 101.039413 13.0 103.018761 2.0 103.055008 3.0 104.02681 2.0 105.034081 3.0 107.013649 19.0 108.021423 23.0 108.02845 2.0 109.029068 5.0 113.039452 12.0 114.047363 2.0 115.01857 3.0 115.055344 13.0 116.026421 3.0 117.034409 29.0 117.042549 2.0 119.013611 16.0 119.021584 2.0 119.049896 2.0 120.021477 2.0 125.039528 8.0 127.055107 2.0 128.026871 4.0 129.034302 20.0 130.042267 6.0 131.05011 4.0 132.0215 9.0 133.029144 15.0 135.008743 4.0 141.034348 22.0 141.043091 2.0 142.042358 4.0 143.014145 2.0 143.050201 14.0 144.022186 5.0 145.029465 46.0 145.03772 4.0 146.037476 2.0 147.008804 4.0 148.016785 4.0 153.034103 3.0 154.042023 7.0 155.050003 3.0 156.021393 5.0 157.029327 12.0 158.037247 11.0 159.045074 8.0 163.003693 3.0 168.020905 2.0 169.029343 33.0 169.038437 3.0 170.036758 6.0 171.008209 3.0 171.045349 6.0 172.016846 3.0 173.024323 8.0 174.03215 3.0 182.036896 10.0 183.044815 2.0 185.02449 10.0 186.032272 7.0 187.039886 6.0 197.024307 22.0 197.034927 2.0 198.032776 7.0 199.040497 3.0 201.019424 4.0 213.019272 13.0 214.026535 3.0 225.018875 2.0 226.027145 2.0 241.013779 2.0 242.022156 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079443 PEPMASS=121.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=4-Hydroxybenzaldehyde 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C=O)O INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079443 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079443 SCANS=22 103.018608 2.0 120.021828 44.0 121.029541 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079444 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Apigenin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079444 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079444 SCANS=23 65.003403 2.0 107.014122 5.0 117.035103 18.0 149.025024 13.0 151.004318 17.0 159.045563 3.0 181.066284 2.0 183.045532 2.0 201.056305 4.0 225.056335 8.0 227.035568 3.0 269.047638 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079445 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Apigenin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079445 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079445 SCANS=24 63.023762 9.0 65.00309 19.0 79.018768 2.0 83.013702 6.0 93.0345 2.0 105.034393 2.0 107.013908 8.0 117.035149 100.0 117.060059 4.0 121.029503 5.0 149.024734 3.0 151.003937 3.0 159.045349 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079446 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Apigenin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079446 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079446 SCANS=25 51.023708 2.0 63.023788 11.0 65.00309 32.0 65.008919 2.0 79.0187 3.0 83.01371 2.0 89.03952 13.0 116.026642 4.0 117.03476 100.0 117.041321 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079447 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Apigenin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079447 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079447 SCANS=26 51.023689 4.0 55.018559 2.0 61.00816 3.0 62.016048 3.0 63.0238 29.0 63.029419 2.0 63.9949 3.0 65.003128 94.0 65.008797 8.0 67.018562 4.0 73.008087 2.0 79.018646 3.0 83.013901 2.0 88.031769 23.0 88.038651 2.0 89.00309 3.0 89.039627 59.0 89.046249 4.0 91.0187 7.0 116.026733 26.0 116.034798 2.0 117.034569 100.0 117.042236 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079448 PEPMASS=175.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Ascorbic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C(C1C(=C(C(=O)O1)O)O)O)O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079448 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079448 SCANS=27 100.136017 5.0 100.93071 14.0 100.979118 2.0 101.013931 7.0 102.968468 5.0 104.19899 7.0 104.533081 2.0 104.589149 2.0 105.255257 5.0 107.84404 3.0 111.009323 9.0 111.584251 7.0 112.949188 4.0 112.98307 4.0 113.021248 19.0 114.598969 4.0 114.922409 10.0 115.002548 100.0 115.05806 3.0 115.302422 3.0 115.371536 2.0 115.750954 2.0 116.216347 2.0 117.017593 14.0 117.74408 5.0 118.243271 2.0 118.716278 2.0 118.895432 8.0 118.954697 4.0 122.359093 11.0 124.988693 19.0 125.992577 9.0 126.998444 22.0 127.247032 2.0 128.072266 2.0 130.038696 2.0 130.875626 4.0 130.899323 9.0 130.964615 20.0 130.987259 10.0 132.51712 3.0 135.042374 3.0 138.803299 2.0 138.926788 3.0 142.99559 5.0 143.427185 2.0 143.474197 14.0 143.971359 3.0 144.959396 2.0 145.001801 14.0 146.929367 2.0 147.621826 4.0 148.433395 3.0 148.912674 3.0 148.925476 2.0 150.842926 5.0 151.340652 3.0 154.202942 2.0 154.777725 3.0 154.863602 2.0 156.334991 3.0 158.21814 2.0 160.170563 2.0 162.426926 3.0 163.838928 2.0 165.731522 2.0 168.479233 13.0 169.678635 2.0 170.306808 4.0 172.317703 2.0 174.826462 55.0 174.856583 21.0 175.310333 2.0 175.730011 3.0 175.841599 2.0 176.814697 2.0 177.373108 3.0 178.854431 2.0 179.324341 2.0 180.695816 3.0 183.469437 3.0 184.115158 2.0 188.644608 2.0 189.205215 2.0 189.302307 2.0 190.904434 2.0 191.114716 2.0 195.768936 3.0 200.804474 2.0 205.865524 2.0 206.33284 2.0 207.244339 2.0 207.65097 9.0 208.313629 4.0 209.063675 6.0 209.120117 3.0 212.463867 2.0 214.629593 4.0 215.696579 4.0 217.556885 2.0 218.252945 2.0 224.937134 2.0 233.298004 2.0 235.022461 2.0 235.256989 2.0 235.310349 2.0 241.977844 5.0 243.62326 2.0 244.068512 4.0 246.419174 2.0 249.189606 3.0 249.943863 11.0 254.436523 2.0 255.891907 2.0 260.230164 3.0 271.043213 2.0 273.067505 2.0 275.913239 2.0 281.731049 8.0 287.409363 11.0 291.08606 2.0 291.347168 7.0 292.119568 2.0 296.29953 2.0 296.864777 3.0 298.344666 7.0 299.847565 3.0 303.119659 5.0 303.302124 3.0 306.052582 4.0 307.384613 2.0 308.300873 2.0 312.231476 2.0 313.244324 2.0 313.997437 3.0 318.238434 9.0 318.435486 6.0 326.422455 4.0 327.232025 5.0 327.256012 2.0 328.208984 4.0 328.811615 2.0 329.275909 2.0 331.40802 3.0 336.28067 3.0 339.367157 2.0 347.397186 7.0 351.62085 3.0 354.012207 4.0 354.693115 2.0 364.880157 4.0 365.71051 3.0 367.455261 5.0 368.802917 3.0 371.791748 2.0 372.778992 2.0 376.217255 2.0 382.637604 3.0 386.9151 3.0 394.656799 5.0 395.810516 4.0 396.900604 2.0 397.684113 2.0 398.447388 3.0 401.110107 3.0 402.977722 2.0 405.788971 2.0 413.176514 3.0 413.275848 2.0 414.465424 3.0 418.537933 2.0 425.615967 8.0 426.872955 5.0 427.453461 2.0 433.774078 3.0 433.824554 4.0 436.865173 6.0 437.503815 2.0 437.605713 2.0 449.29538 2.0 449.798248 2.0 455.45108 5.0 460.025665 3.0 461.13031 3.0 465.226715 4.0 467.310242 2.0 472.14917 2.0 478.514496 9.0 478.675903 4.0 480.870697 3.0 483.051636 2.0 486.794342 2.0 489.639496 2.0 494.030182 2.0 497.75943 4.0 500.095062 2.0 500.803558 5.0 501.798065 2.0 510.733246 2.0 511.802429 2.0 526.457581 3.0 526.681458 2.0 530.795349 11.0 535.221863 3.0 535.90625 4.0 543.839905 2.0 545.500977 3.0 546.046021 2.0 559.814087 3.0 561.023621 2.0 563.221863 3.0 565.55542 3.0 565.784302 2.0 569.731018 9.0 574.038513 10.0 575.428528 2.0 577.898987 2.0 583.961853 6.0 585.311707 2.0 585.362061 3.0 585.599426 3.0 589.118652 2.0 591.615906 3.0 593.053162 5.0 595.79718 2.0 599.596924 2.0 599.906616 4.0 604.150818 3.0 607.412231 3.0 607.801392 2.0 610.6203 5.0 614.664795 3.0 614.812622 3.0 623.317688 2.0 625.554077 3.0 630.332214 2.0 632.140625 2.0 633.750305 2.0 637.4104 6.0 639.653381 2.0 640.898315 12.0 642.045288 2.0 642.818726 9.0 643.697693 3.0 647.947693 5.0 652.959351 3.0 656.21582 4.0 662.663208 3.0 668.103638 3.0 671.3078 4.0 680.073181 3.0 680.793335 4.0 690.004517 6.0 693.13269 15.0 693.184204 2.0 693.304382 6.0 696.392578 4.0 699.595215 2.0 699.706726 3.0 701.277588 3.0 703.302429 3.0 706.951843 6.0 738.329407 6.0 743.881287 8.0 746.130188 3.0 748.637878 3.0 749.161865 12.0 756.503052 7.0 767.961609 7.0 768.858704 4.0 769.212952 3.0 772.287598 2.0 776.691284 2.0 777.614136 3.0 780.425171 2.0 782.197266 11.0 783.390442 2.0 789.086365 14.0 789.358643 2.0 790.275208 3.0 793.09198 4.0 797.074524 2.0 797.525635 3.0 799.559204 2.0 815.182434 2.0 815.408875 5.0 817.0354 2.0 822.332703 5.0 827.829651 3.0 836.294128 7.0 846.840454 8.0 847.426575 4.0 850.082581 4.0 855.148926 10.0 857.9953 3.0 861.371338 3.0 876.250061 2.0 877.485718 5.0 891.820923 2.0 897.57135 2.0 902.111816 2.0 903.521057 2.0 905.055847 3.0 915.48938 2.0 920.760376 4.0 921.81543 4.0 924.778015 4.0 926.812683 3.0 933.515991 2.0 937.551941 6.0 941.6922 2.0 942.983826 2.0 944.543335 2.0 945.399963 5.0 950.741821 5.0 953.962891 5.0 967.977173 2.0 979.481873 6.0 979.787659 3.0 993.722046 3.0 995.402893 6.0 997.950439 4.0 999.530457 6.0 1007.360352 2.0 1010.629883 2.0 1013.02948 2.0 1019.025269 4.0 1024.694336 4.0 1026.241211 5.0 1032.002075 2.0 1033.751831 3.0 1034.168091 10.0 1035.565552 2.0 1044.578735 3.0 1057.519653 3.0 1068.070801 2.0 1071.313232 2.0 1082.378906 3.0 1086.984863 4.0 1088.460327 2.0 1089.844116 2.0 1091.44873 2.0 1096.182739 2.0 1103.728149 2.0 1106.684082 2.0 1113.537598 4.0 1116.501831 2.0 1126.645142 14.0 1126.98584 2.0 1127.905273 2.0 1138.885986 6.0 1139.973267 2.0 1145.94873 2.0 1147.846558 6.0 1149.589111 5.0 1158.735474 8.0 1159.80896 2.0 1166.026611 14.0 1180.946411 4.0 1186.530029 5.0 1192.366333 3.0 1195.818359 2.0 1198.514038 2.0 1205.918457 2.0 1217.849365 2.0 1222.075439 2.0 1224.836182 2.0 1239.983276 3.0 1245.069702 3.0 1257.491699 2.0 1265.334351 2.0 1270.616577 2.0 1270.731201 3.0 1272.778198 3.0 1281.736206 2.0 1283.154419 2.0 1284.528564 2.0 1286.921997 5.0 1290.027344 4.0 1301.240723 2.0 1304.089355 3.0 1304.368652 5.0 1304.916138 5.0 1305.356689 3.0 1310.991577 2.0 1325.244141 4.0 1326.116943 6.0 1328.940552 3.0 1329.144409 3.0 1331.90918 3.0 1333.395142 5.0 1346.107788 2.0 1352.969238 2.0 1359.369019 3.0 1361.203247 2.0 1366.113281 14.0 1369.669434 5.0 1370.970337 3.0 1378.200806 2.0 1380.536987 6.0 1389.233643 3.0 1401.433105 6.0 1401.817993 7.0 1403.562378 3.0 1404.529175 2.0 1408.117188 7.0 1412.01355 7.0 1418.531982 3.0 1422.501831 3.0 1428.264404 2.0 1432.551392 2.0 1438.914429 2.0 1456.776123 3.0 1463.843018 2.0 1464.187012 3.0 1467.693115 9.0 1471.048706 4.0 1480.460449 3.0 1482.077026 2.0 1482.258179 6.0 1483.66272 2.0 1488.368652 2.0 1489.89563 2.0 1493.268433 3.0 1495.34668 2.0 1505.412231 3.0 1507.369019 3.0 1509.184326 2.0 1510.772461 2.0 1516.966553 3.0 1517.876221 3.0 1525.47168 3.0 1527.223999 2.0 1529.852783 2.0 1534.460571 3.0 1540.052368 4.0 1542.715332 8.0 1542.786377 3.0 1544.105347 9.0 1549.574585 2.0 1550.783447 2.0 1552.519531 4.0 1563.979248 3.0 1567.390625 2.0 1576.205933 11.0 1582.234985 3.0 1582.888428 8.0 1593.53064 4.0 1595.390503 3.0 1597.802368 4.0 1599.130615 2.0 1607.441162 3.0 1617.266724 2.0 1623.43396 3.0 1623.56665 2.0 1623.635498 3.0 1626.81665 2.0 1636.519531 4.0 1642.575806 2.0 1643.650635 2.0 1646.045166 6.0 1663.625244 4.0 1666.91333 3.0 1669.813232 3.0 1679.407959 2.0 1679.633301 2.0 1684.258789 2.0 1687.817139 3.0 1692.899658 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079449 PEPMASS=175.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Ascorbic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C(C1C(=C(C(=O)O1)O)O)O)O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079449 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079449 SCANS=28 101.022263 3.0 102.171791 3.0 102.8564 5.0 103.43573 2.0 105.898911 2.0 107.10643 2.0 109.998421 8.0 110.468697 2.0 111.007797 11.0 111.520844 3.0 113.142212 2.0 113.374908 3.0 115.001747 100.0 115.042702 2.0 115.764992 2.0 115.784439 2.0 116.126808 2.0 116.540688 2.0 116.589157 7.0 117.90284 2.0 118.571747 2.0 118.78685 2.0 120.10247 2.0 125.6147 2.0 126.130623 2.0 126.344673 3.0 126.66098 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1559.338501 2.0 1568.035278 2.0 1569.353271 2.0 1573.192871 2.0 1574.310181 2.0 1574.637695 3.0 1581.796753 2.0 1582.157104 3.0 1582.319946 2.0 1583.002808 2.0 1590.713013 2.0 1592.347412 6.0 1594.376343 3.0 1608.639893 2.0 1610.423706 2.0 1611.890747 2.0 1617.042603 2.0 1620.283203 2.0 1622.924072 2.0 1625.504639 4.0 1633.571777 2.0 1642.711914 2.0 1644.987183 2.0 1645.461792 2.0 1659.412842 4.0 1671.90564 3.0 1673.823486 2.0 1674.336426 2.0 1678.97644 2.0 1679.122192 2.0 1681.069214 4.0 1684.680054 2.0 1687.401611 2.0 1690.645874 3.0 1695.680176 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079450 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Astragalin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079450 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079450 SCANS=29 151.003784 2.0 227.035263 4.0 255.030075 8.0 256.037231 2.0 284.033081 64.0 285.040283 27.0 327.051056 2.0 447.094635 100.0 448.097717 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079451 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Astragalin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079451 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079451 SCANS=30 227.034668 75.0 228.038849 3.0 229.049957 3.0 255.029877 100.0 256.036163 11.0 257.044342 2.0 284.032166 40.0 285.039581 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079452 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Avicularin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079452 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079452 SCANS=31 151.00354 3.0 178.998566 3.0 255.02977 2.0 271.024994 4.0 300.028809 100.0 300.067871 5.0 301.036621 97.0 301.075989 4.0 433.077881 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079453 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Avicularin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079453 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079453 SCANS=32 65.002907 2.0 107.013481 6.0 108.021309 4.0 109.029152 4.0 121.028923 5.0 135.007965 2.0 148.016037 2.0 151.003265 20.0 163.003586 7.0 164.011078 2.0 178.998276 7.0 199.039673 2.0 201.055435 2.0 211.03952 4.0 216.042694 2.0 226.026794 3.0 227.034607 6.0 229.050171 2.0 243.029526 19.0 243.039383 2.0 245.044662 5.0 254.021835 4.0 255.029633 50.0 255.063507 2.0 271.024841 100.0 271.033142 7.0 271.062408 4.0 272.032318 3.0 273.039642 3.0 283.024872 3.0 299.018951 3.0 300.027374 51.0 300.064117 2.0 301.034943 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079454 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Avicularin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079454 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079454 SCANS=33 63.023689 7.0 65.002907 11.0 83.013382 5.0 91.018532 4.0 93.034233 3.0 107.013481 13.0 108.021393 21.0 108.028618 2.0 109.02903 11.0 119.01368 3.0 120.021149 3.0 121.029068 5.0 131.049927 2.0 135.008331 5.0 143.050095 3.0 145.029617 3.0 147.008118 3.0 148.016464 11.0 151.003647 7.0 155.049789 3.0 157.029678 2.0 159.044876 4.0 163.003372 6.0 164.011093 4.0 169.028687 2.0 171.044785 7.0 173.023438 2.0 173.059937 2.0 174.031555 2.0 175.039749 3.0 182.036713 3.0 183.045074 8.0 185.023956 4.0 187.039871 8.0 197.023895 4.0 198.031876 5.0 199.039917 20.0 199.049622 2.0 201.019073 10.0 203.034653 6.0 211.039734 10.0 213.018707 5.0 214.026886 2.0 215.034683 14.0 225.01886 2.0 226.027115 7.0 227.034775 24.0 227.045349 2.0 229.014145 6.0 242.021957 5.0 243.029877 54.0 243.040527 5.0 245.045029 3.0 254.021835 2.0 255.029633 44.0 255.040207 4.0 271.024841 100.0 271.035126 8.0 271.060516 4.0 299.019165 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079455 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Avicularin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079455 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079455 SCANS=34 51.02364 7.0 53.002731 2.0 63.02356 58.0 63.029308 5.0 65.002838 100.0 65.008476 10.0 65.039169 13.0 67.018211 7.0 68.997841 5.0 77.039207 2.0 79.01841 8.0 80.02639 2.0 81.034081 3.0 83.013382 15.0 83.018433 2.0 89.002922 2.0 89.039352 13.0 91.018562 31.0 91.054977 2.0 92.026314 3.0 93.03389 19.0 93.041008 2.0 95.013 8.0 95.020027 2.0 96.021271 4.0 101.039383 11.0 103.054626 2.0 104.026009 2.0 105.035042 4.0 107.013527 75.0 107.020927 6.0 108.021301 100.0 108.028282 7.0 109.029137 62.0 109.037033 5.0 113.039398 3.0 114.047546 5.0 115.055183 19.0 115.062508 2.0 116.025627 2.0 117.034271 21.0 117.041809 2.0 119.013733 18.0 119.021019 2.0 119.050491 2.0 120.02121 17.0 120.029152 2.0 121.029488 14.0 124.016907 3.0 125.039879 6.0 127.055237 17.0 127.063309 2.0 128.026199 3.0 129.034317 23.0 129.042267 2.0 130.041824 5.0 131.050003 12.0 132.0215 5.0 133.029282 32.0 133.037766 4.0 135.008545 12.0 135.046997 3.0 136.015656 4.0 137.024521 4.0 139.05452 8.0 141.033905 18.0 141.041428 3.0 142.042206 6.0 143.049973 89.0 143.058929 8.0 144.022018 2.0 145.029037 84.0 145.036636 6.0 146.037109 11.0 147.008331 20.0 147.015945 2.0 147.0448 12.0 148.016068 36.0 148.024765 3.0 151.003464 8.0 153.034576 19.0 153.043839 2.0 154.041656 21.0 154.050354 2.0 155.049835 34.0 155.058685 3.0 156.020294 5.0 156.023727 3.0 157.029373 46.0 157.037277 4.0 158.037994 11.0 159.04483 53.0 159.054398 7.0 160.016205 3.0 161.023529 5.0 163.003296 15.0 164.011673 3.0 165.034256 3.0 167.049988 11.0 169.029221 35.0 169.037888 3.0 170.037094 21.0 170.046387 3.0 171.007172 2.0 171.044693 84.0 171.053879 8.0 172.015884 6.0 172.053787 3.0 173.023865 39.0 173.033875 3.0 174.032303 10.0 175.039841 16.0 175.048294 2.0 178.999054 2.0 181.029114 10.0 182.037231 43.0 182.046906 2.0 183.044556 51.0 183.055038 5.0 184.016937 5.0 185.024017 22.0 185.034653 4.0 186.032379 12.0 186.041901 2.0 187.039734 74.0 187.049561 8.0 189.018372 2.0 190.999466 2.0 195.045273 2.0 197.024399 48.0 197.034592 4.0 198.03212 60.0 198.042938 5.0 199.039764 90.0 199.049454 8.0 200.011093 11.0 200.016983 2.0 200.048203 3.0 201.019226 77.0 201.029434 6.0 201.051376 3.0 202.0271 12.0 203.035263 27.0 203.045059 4.0 209.023544 4.0 210.031219 13.0 210.042053 2.0 211.040176 21.0 211.050293 3.0 213.018555 28.0 213.030304 2.0 214.026962 23.0 214.036926 2.0 215.034698 79.0 215.044571 8.0 225.018967 22.0 225.029053 2.0 226.026047 44.0 226.034958 4.0 226.998718 3.0 227.034973 52.0 227.045364 6.0 229.013748 29.0 229.024033 2.0 231.028809 2.0 241.014328 4.0 242.022278 43.0 242.033386 6.0 243.029556 61.0 243.041153 6.0 243.061951 2.0 253.014069 3.0 254.022095 3.0 255.029892 22.0 255.040146 2.0 270.015564 4.0 271.024292 57.0 271.035675 6.0 271.059448 2.0 299.01825 2.0 574.10907 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079456 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Caffeic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079456 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079456 SCANS=35 107.049606 5.0 117.034218 2.0 134.036774 24.0 135.046616 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079457 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Caffeic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079457 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079457 SCANS=36 106.041702 10.0 107.049561 8.0 108.020988 12.0 109.028923 9.0 117.033913 8.0 132.020828 5.0 133.028671 5.0 134.036606 100.0 135.044495 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079458 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Catechin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079458 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079458 SCANS=37 108.0215 2.0 109.029091 100.0 121.029266 16.0 122.036789 4.0 123.044724 57.0 125.023972 79.0 135.044693 7.0 137.024109 41.0 138.031723 5.0 139.039566 9.0 145.028992 4.0 146.036713 3.0 147.044434 2.0 149.024277 21.0 150.031479 3.0 151.039581 48.0 159.044724 7.0 160.052536 6.0 161.023834 4.0 161.060669 21.0 162.031723 7.0 163.03949 5.0 164.011292 13.0 165.019104 18.0 166.026428 3.0 167.034607 9.0 173.060394 3.0 174.031677 2.0 174.067719 2.0 175.039536 9.0 175.075836 8.0 177.05513 3.0 179.034485 28.0 185.060242 3.0 186.067902 2.0 187.039948 20.0 188.047745 16.0 199.075897 3.0 201.055435 2.0 202.063187 13.0 203.070847 79.0 205.050217 43.0 212.047119 3.0 217.049973 2.0 217.086426 4.0 221.081757 33.0 227.07106 12.0 230.057907 5.0 231.029465 3.0 245.081482 70.0 247.060684 7.0 271.060608 5.0 289.071533 40.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079459 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Catechin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079459 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079459 SCANS=38 105.034462 7.0 107.050011 3.0 108.021637 11.0 109.029427 100.0 117.03447 5.0 120.021469 2.0 121.029739 21.0 122.037514 20.0 123.045052 92.0 125.024498 15.0 131.049973 2.0 133.029358 3.0 135.045151 9.0 137.02446 16.0 138.032104 3.0 145.029312 8.0 146.037125 4.0 147.044952 2.0 149.024277 5.0 149.060287 2.0 150.031982 8.0 151.039948 9.0 157.065643 2.0 158.037247 2.0 159.045258 13.0 160.052673 4.0 161.024261 2.0 161.060516 5.0 162.031815 3.0 163.039886 2.0 164.011337 5.0 173.060776 6.0 174.03183 2.0 175.039856 2.0 175.076172 4.0 185.060532 2.0 187.039963 5.0 188.047546 3.0 201.055664 3.0 203.071091 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079461 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Chlorogenic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079461 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079461 SCANS=40 109.02948 3.0 111.045151 4.0 127.040268 8.0 133.029388 3.0 135.045166 4.0 161.024399 2.0 171.029816 2.0 173.045563 3.0 191.056442 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079462 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Chlorogenic acid 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079462 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079462 SCANS=41 53.039452 2.0 55.018429 7.0 57.03418 8.0 59.013451 30.0 59.01881 3.0 65.03933 2.0 67.018501 7.0 69.034081 10.0 71.013641 9.0 73.029121 6.0 81.034157 9.0 83.050217 6.0 85.029167 100.0 85.035789 6.0 87.008339 15.0 93.034363 39.0 93.041283 3.0 97.02916 4.0 99.04464 4.0 108.021294 4.0 109.029266 9.0 111.044579 3.0 127.039528 8.0 132.021423 3.0 133.029358 7.0 134.036911 4.0 135.045029 3.0 137.024033 2.0 171.029175 2.0 191.055878 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079463 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Chlorogenic acid 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079463 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079463 SCANS=42 53.039719 5.0 55.018848 21.0 55.023609 2.0 56.99778 3.0 57.034489 14.0 58.00565 2.0 59.01368 47.0 59.01886 3.0 65.002991 2.0 65.039688 6.0 67.019028 15.0 69.034462 20.0 70.006279 2.0 71.014038 14.0 73.029533 5.0 75.023788 2.0 77.040062 3.0 79.01902 2.0 81.034569 11.0 83.050392 3.0 84.022011 2.0 85.029587 100.0 85.036102 7.0 87.00872 17.0 89.003616 3.0 89.039597 4.0 93.034637 63.0 93.041298 7.0 97.029091 3.0 104.026657 5.0 108.02179 10.0 109.029282 11.0 115.01844 2.0 132.021744 7.0 133.029495 3.0 134.03746 4.0 135.045502 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079465 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cryptochlorogenic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C(O)[C@@]1(O)C[C@@H](O)[C@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)C1 INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=GYFFKZTYYAFCTR-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079465 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079465 SCANS=44 59.013821 3.0 71.014008 2.0 85.029663 2.0 93.034897 13.0 111.045578 6.0 135.045776 47.0 135.05275 3.0 137.02478 6.0 155.035553 7.0 161.025024 4.0 173.046417 100.0 173.054443 5.0 173.076904 4.0 179.035828 73.0 179.043121 4.0 179.063553 3.0 191.0569 56.0 191.064774 3.0 191.086349 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079466 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cryptochlorogenic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C(O)[C@@]1(O)C[C@@H](O)[C@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)C1 INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=GYFFKZTYYAFCTR-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079466 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079466 SCANS=45 57.03392 3.0 59.013271 12.0 67.018463 11.0 69.034058 4.0 71.013298 5.0 79.054611 2.0 81.034027 2.0 83.04995 4.0 85.029007 25.0 85.035477 2.0 87.008278 4.0 93.034119 49.0 93.040947 3.0 97.028961 2.0 99.044868 2.0 107.049744 3.0 109.028816 3.0 111.008598 2.0 111.044701 8.0 127.039642 5.0 133.029205 5.0 134.03688 13.0 135.044952 100.0 135.051987 6.0 137.024033 4.0 161.023315 4.0 171.029648 2.0 173.045364 12.0 179.035034 4.0 191.05571 23.0 191.065887 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079467 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cryptochlorogenic acid 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C(O)[C@@]1(O)C[C@@H](O)[C@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)C1 INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=GYFFKZTYYAFCTR-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079467 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079467 SCANS=46 53.039299 2.0 55.01865 4.0 57.034069 7.0 59.013489 22.0 59.019379 2.0 65.039452 5.0 67.018623 19.0 69.034012 11.0 71.013519 6.0 71.050018 2.0 73.029022 3.0 79.054916 6.0 81.034286 6.0 83.050011 3.0 85.029221 52.0 85.035828 4.0 87.008553 8.0 89.039459 12.0 91.054871 4.0 93.03434 100.0 93.041161 6.0 97.028923 2.0 99.045097 2.0 104.027092 2.0 105.034439 2.0 106.042221 5.0 107.049767 8.0 108.021347 7.0 109.029251 6.0 111.044533 3.0 117.034737 5.0 127.039803 2.0 132.02153 7.0 133.02919 15.0 133.037308 2.0 134.037338 53.0 134.04538 4.0 135.044983 85.0 135.053619 7.0 161.023788 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079468 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cryptochlorogenic acid 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C(O)[C@@]1(O)C[C@@H](O)[C@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)C1 INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=GYFFKZTYYAFCTR-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079468 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079468 SCANS=47 51.023689 3.0 53.039268 5.0 55.018551 11.0 57.034222 10.0 59.013451 20.0 65.002678 5.0 65.0392 17.0 67.018539 19.0 67.024658 2.0 69.03437 12.0 71.013649 3.0 77.039589 4.0 79.054779 3.0 81.033951 9.0 85.029167 31.0 85.036003 2.0 87.008522 3.0 89.039421 16.0 93.03437 100.0 93.041077 6.0 104.026367 4.0 105.033722 2.0 106.04158 3.0 107.04953 4.0 108.021523 10.0 109.029091 6.0 117.034073 2.0 132.021454 12.0 133.029251 8.0 134.037094 37.0 134.045593 3.0 135.045303 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079469 PEPMASS=448.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cyanidin 3-Galactoside 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(C3=CC=C(O)C(O)=C3)=[O+]4)C4=C1.[Cl-] INCHI=InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1 INCHIAUX=YTMNONATNXDQJF-QSLGVYCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079469 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079469 SCANS=48 125.025047 6.0 126.028252 2.0 241.043839 2.0 283.024811 2.0 284.032806 50.0 284.043823 6.0 284.066315 2.0 285.036804 100.0 285.048431 10.0 286.043976 27.0 286.055908 2.0 299.05719 2.0 300.059662 4.0 322.064819 2.0 328.054779 3.0 448.096771 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079470 PEPMASS=448.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cyanidin 3-Galactoside 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(C3=CC=C(O)C(O)=C3)=[O+]4)C4=C1.[Cl-] INCHI=InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1 INCHIAUX=YTMNONATNXDQJF-QSLGVYCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079470 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079470 SCANS=49 57.03307 4.0 79.056557 2.0 89.940857 2.0 91.020187 2.0 93.600677 2.0 104.026649 3.0 105.034843 2.0 106.036903 2.0 107.013672 3.0 108.021439 16.0 109.029709 7.0 119.013573 3.0 120.020958 4.0 121.030502 3.0 122.03154 3.0 125.02317 9.0 126.028236 2.0 135.007538 2.0 143.048615 2.0 145.030014 2.0 147.008423 38.0 147.017502 3.0 147.04483 4.0 148.015289 19.0 148.024933 3.0 149.01947 8.0 149.023483 4.0 153.018723 2.0 155.049362 2.0 159.043854 2.0 163.001907 4.0 167.049515 7.0 168.052353 2.0 169.029388 3.0 170.037033 6.0 171.039276 6.0 171.045776 2.0 172.048706 2.0 172.053024 2.0 173.057297 3.0 175.039246 2.0 176.010056 2.0 177.019379 4.0 183.043808 10.0 184.049973 6.0 185.056793 6.0 186.027832 3.0 186.033127 3.0 187.037354 3.0 188.046875 6.0 189.054565 4.0 190.057175 3.0 195.045395 6.0 196.05188 7.0 197.02298 2.0 198.030884 3.0 199.039276 10.0 200.046448 6.0 201.05275 3.0 210.033173 2.0 211.039581 26.0 211.049515 4.0 212.046677 28.0 212.058044 3.0 213.01828 4.0 213.052124 8.0 213.064529 2.0 214.027222 4.0 214.057266 4.0 215.033966 3.0 216.043533 4.0 217.049805 3.0 218.053528 2.0 223.039917 5.0 224.042038 3.0 227.034348 29.0 227.044876 4.0 228.039337 11.0 228.049103 2.0 229.04451 4.0 229.050156 2.0 230.054718 2.0 238.024826 3.0 239.034058 16.0 239.040115 5.0 240.04184 35.0 240.04982 4.0 240.055222 2.0 241.013687 3.0 241.046158 25.0 241.056656 3.0 242.016174 2.0 243.027786 3.0 244.036972 4.0 252.076675 2.0 255.028992 37.0 255.039825 5.0 256.036285 42.0 256.048187 5.0 256.069672 2.0 257.042084 21.0 257.057587 2.0 258.049377 6.0 267.030029 5.0 268.034393 5.0 271.303497 2.0 283.024719 35.0 283.037262 3.0 284.031158 98.0 284.042511 14.0 284.068146 3.0 285.035858 100.0 285.046387 14.0 285.075867 3.0 286.042877 10.0 579.280151 3.0 828.760742 2.0 877.825439 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079471 PEPMASS=448.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cyanidin 3-Galactoside 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(C3=CC=C(O)C(O)=C3)=[O+]4)C4=C1.[Cl-] INCHI=InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1 INCHIAUX=YTMNONATNXDQJF-QSLGVYCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079471 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079471 SCANS=50 51.024521 2.0 57.03434 10.0 63.023689 2.0 75.0242 3.0 79.019157 3.0 83.013634 2.0 91.018311 2.0 92.027161 7.0 95.012039 2.0 95.015022 2.0 101.039436 2.0 101.434631 2.0 103.020218 2.0 103.05674 2.0 104.026817 10.0 105.031052 2.0 107.013779 3.0 108.022469 19.0 109.028679 10.0 116.026482 2.0 118.041481 5.0 119.014053 35.0 119.02124 4.0 120.01693 7.0 120.021843 15.0 120.030357 2.0 120.052689 2.0 121.029358 10.0 125.024727 5.0 127.054359 3.0 129.034073 3.0 130.040298 2.0 131.044662 2.0 133.030991 5.0 134.068832 2.0 135.005386 2.0 136.016129 3.0 137.023865 3.0 139.056229 3.0 141.034546 2.0 142.043045 2.0 143.049072 2.0 144.022293 2.0 144.052795 3.0 145.02887 2.0 146.033234 2.0 146.038376 6.0 147.00914 30.0 147.018814 4.0 147.04158 4.0 148.016464 21.0 148.025604 2.0 148.048325 4.0 149.018387 6.0 149.025757 3.0 154.044983 4.0 155.050751 8.0 156.02153 5.0 156.057648 2.0 157.030487 3.0 158.037537 9.0 159.046265 7.0 161.022934 3.0 163.003067 5.0 167.051163 10.0 168.053375 6.0 169.027496 2.0 170.037323 14.0 171.044678 15.0 171.054428 4.0 172.050583 6.0 173.018265 2.0 173.025986 2.0 173.056137 2.0 174.033066 5.0 175.039658 5.0 176.010437 3.0 181.030334 3.0 182.037186 8.0 182.047516 2.0 183.045502 63.0 183.054764 3.0 184.049103 15.0 185.025146 6.0 185.060455 7.0 186.027069 2.0 186.032303 7.0 187.039612 21.0 188.042496 2.0 188.048386 8.0 189.023224 2.0 189.049103 2.0 189.055344 2.0 194.032806 2.0 195.045197 15.0 195.05542 3.0 196.047684 4.0 196.052628 5.0 197.024475 3.0 198.032349 6.0 199.039993 26.0 199.048813 3.0 200.009476 3.0 200.042679 12.0 200.050156 5.0 201.01973 4.0 201.05571 3.0 210.032227 10.0 211.039963 100.0 211.050293 13.0 211.072586 2.0 212.043686 23.0 212.054886 3.0 213.020096 13.0 213.052475 7.0 213.060486 2.0 214.027405 9.0 214.059494 3.0 215.029846 2.0 215.035126 4.0 215.582825 2.0 217.049805 2.0 218.055954 2.0 223.040176 2.0 224.043533 4.0 226.026703 3.0 227.034851 67.0 227.046036 7.0 227.060516 2.0 227.070175 2.0 228.038483 29.0 228.048019 5.0 229.046585 4.0 238.027527 3.0 239.034714 32.0 239.045898 4.0 240.041733 14.0 242.052109 2.0 243.02533 2.0 248.791046 2.0 254.025238 2.0 255.029373 72.0 255.042526 6.0 255.063797 2.0 256.033905 22.0 256.043152 6.0 256.049744 2.0 257.041565 2.0 267.029053 3.0 283.025726 9.0 284.031525 7.0 285.036591 2.0 286.041382 2.0 295.022552 2.0 310.042755 2.0 592.432739 3.0 687.707764 2.0 805.29657 4.0 805.318542 2.0 879.861877 2.0 939.303955 2.0 941.164734 2.0 941.646118 3.0 980.466797 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079472 PEPMASS=448.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Cyanidin 3-Galactoside 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(C3=CC=C(O)C(O)=C3)=[O+]4)C4=C1.[Cl-] INCHI=InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1 INCHIAUX=YTMNONATNXDQJF-QSLGVYCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079472 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079472 SCANS=51 51.02507 4.0 52.605251 2.0 53.03894 3.0 54.04353 5.0 57.034531 16.0 60.307369 2.0 61.008072 4.0 62.016232 7.0 63.023781 5.0 65.002937 12.0 65.04068 2.0 67.019981 6.0 67.025391 2.0 68.997932 15.0 69.303749 2.0 75.024513 6.0 76.027946 2.0 76.0317 6.0 78.011421 3.0 79.018333 8.0 79.021042 2.0 79.055779 3.0 87.023666 2.0 91.018929 12.0 92.02211 11.0 92.025948 5.0 92.059502 5.0 92.573563 2.0 92.997147 2.0 93.031723 2.0 93.03511 2.0 94.005928 2.0 95.014297 2.0 96.017982 3.0 99.345352 3.0 101.039253 7.0 101.046059 2.0 104.027512 7.0 105.035408 5.0 106.006248 3.0 106.039108 3.0 107.013969 23.0 108.016312 3.0 108.021851 59.0 108.029152 6.0 109.029442 30.0 109.037819 2.0 110.84449 2.0 113.038879 2.0 115.055008 5.0 115.058372 2.0 116.026039 4.0 116.058144 2.0 117.033783 9.0 119.013649 84.0 119.021797 8.0 119.032959 2.0 119.049759 2.0 120.017052 5.0 120.022232 18.0 120.544693 2.0 121.028908 4.0 122.033661 3.0 124.012909 2.0 125.040443 4.0 127.055923 8.0 127.064133 3.0 128.057877 6.0 129.034912 12.0 129.040253 2.0 130.043381 5.0 131.011917 2.0 131.049973 16.0 131.057816 2.0 132.021194 3.0 132.05545 2.0 133.03038 7.0 133.038879 2.0 134.031754 5.0 134.036377 2.0 139.055389 11.0 139.064438 2.0 140.059204 7.0 141.029495 2.0 141.034149 12.0 142.041824 5.0 143.049744 19.0 143.059921 3.0 144.021469 3.0 144.053711 5.0 145.029633 16.0 146.037323 12.0 146.044724 2.0 147.009155 31.0 147.017944 6.0 147.042755 2.0 148.015259 15.0 151.471725 4.0 153.03566 6.0 154.036926 10.0 154.043137 18.0 155.049957 39.0 155.058426 3.0 155.064163 2.0 156.023315 3.0 156.057327 6.0 157.029526 12.0 157.03566 4.0 158.036713 15.0 159.040497 6.0 159.045502 18.0 159.055374 2.0 160.049957 7.0 161.023026 6.0 165.038635 6.0 166.036346 4.0 166.044373 3.0 167.051224 29.0 167.061264 4.0 168.052704 4.0 169.030136 10.0 170.037216 10.0 170.042587 2.0 171.045258 47.0 171.055466 5.0 172.015686 3.0 172.047577 10.0 172.051697 22.0 172.061661 2.0 173.022797 4.0 173.056717 3.0 174.03035 8.0 178.044113 2.0 181.029495 9.0 181.037964 2.0 182.037079 47.0 182.046875 3.0 183.045288 100.0 183.055084 7.0 183.07431 3.0 183.969955 2.0 184.017365 7.0 184.048431 15.0 185.024933 32.0 185.035217 2.0 185.054214 4.0 185.060394 5.0 186.025513 2.0 186.030685 9.0 186.038025 2.0 187.034714 6.0 187.040329 29.0 187.050217 5.0 188.042206 8.0 188.049713 4.0 189.052216 2.0 194.039261 2.0 195.046631 16.0 195.057785 3.0 196.050568 7.0 197.024612 13.0 197.034149 2.0 198.031036 27.0 198.041977 3.0 198.909485 3.0 199.041275 68.0 199.047226 6.0 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987.758118 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079477 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=D-Sorbitol 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C(C(C(C(CO)O)O)O)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079477 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079477 SCANS=56 101.024719 100.0 113.024353 16.0 115.039833 2.0 119.035042 3.0 121.050484 2.0 131.034683 2.0 163.060791 3.0 181.071426 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079478 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=D-Sorbitol 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C(C(C(C(CO)O)O)O)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079478 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079478 SCANS=57 100.715721 2.0 101.023949 100.0 101.17807 4.0 101.302299 2.0 101.356796 2.0 102.806602 2.0 103.204941 2.0 104.21994 7.0 104.797012 2.0 106.136192 3.0 106.147469 2.0 108.024689 15.0 108.893517 2.0 112.529907 2.0 113.023148 11.0 117.967987 2.0 118.387718 2.0 118.477852 2.0 119.614464 2.0 119.886177 3.0 123.712349 2.0 128.248245 2.0 129.591354 4.0 131.501205 2.0 133.437531 2.0 136.008133 2.0 136.877167 2.0 137.622559 2.0 138.913635 2.0 139.623505 2.0 141.011963 2.0 142.582123 3.0 143.587418 2.0 144.076401 2.0 145.195679 2.0 145.900253 2.0 147.176056 2.0 148.151764 2.0 149.191513 2.0 149.219299 4.0 150.535187 2.0 151.63385 2.0 151.710403 5.0 151.735001 2.0 153.33345 2.0 158.637817 2.0 159.157013 2.0 163.35199 4.0 163.712906 5.0 166.877701 4.0 169.563217 2.0 170.684067 2.0 175.15712 2.0 176.119354 2.0 177.435867 5.0 177.803024 2.0 181.153244 2.0 181.765976 2.0 185.98645 2.0 186.804703 3.0 192.681671 2.0 192.765457 8.0 192.88382 4.0 194.147385 2.0 194.302032 2.0 195.773636 3.0 198.484024 3.0 198.944016 2.0 201.141815 7.0 203.057037 2.0 205.623291 2.0 205.947342 2.0 210.574585 2.0 211.213181 5.0 212.227417 2.0 212.825775 2.0 213.406387 3.0 214.429443 2.0 219.608017 3.0 220.310928 3.0 223.67868 4.0 227.9935 2.0 231.387955 3.0 232.961517 3.0 233.730225 2.0 238.242188 7.0 238.539474 6.0 239.46463 4.0 239.631378 2.0 241.292465 2.0 241.475113 2.0 242.810394 2.0 243.575668 3.0 243.651947 3.0 246.019043 2.0 248.389984 2.0 250.449554 3.0 253.247986 2.0 256.206726 3.0 260.050354 8.0 261.019226 2.0 261.879791 2.0 266.309174 4.0 266.490601 2.0 267.229187 2.0 271.409332 2.0 272.086304 2.0 272.803284 5.0 274.280945 5.0 279.680054 3.0 280.706085 2.0 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2.0 455.608185 2.0 457.005066 2.0 468.52179 5.0 468.815277 2.0 470.382477 2.0 481.463348 4.0 483.749878 2.0 485.960205 3.0 487.382141 2.0 487.42218 3.0 490.301086 2.0 490.709778 2.0 493.996674 2.0 501.40799 3.0 504.874786 2.0 506.012634 2.0 506.172791 3.0 510.789917 3.0 512.293579 2.0 512.48053 2.0 519.848511 2.0 530.19397 2.0 533.75647 2.0 537.405396 3.0 537.736511 2.0 540.747131 4.0 542.551208 2.0 543.799133 2.0 544.436462 2.0 545.31665 3.0 550.778076 3.0 553.484924 2.0 555.754883 2.0 556.51239 3.0 557.105774 2.0 557.492004 2.0 559.001892 2.0 560.868591 3.0 561.999817 3.0 568.745789 2.0 572.441711 2.0 574.946045 2.0 576.591614 3.0 577.662537 3.0 580.114075 5.0 585.614929 2.0 589.939026 2.0 590.540588 4.0 594.170044 2.0 595.254028 2.0 596.063904 2.0 596.2995 2.0 600.365479 8.0 600.83551 3.0 605.102112 3.0 607.962524 2.0 618.405884 2.0 629.960083 2.0 630.88562 2.0 633.735046 2.0 633.839233 2.0 634.297668 3.0 635.25 2.0 651.062012 3.0 651.227539 2.0 651.991882 2.0 652.046936 2.0 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1428.304688 2.0 1429.301025 2.0 1434.918457 2.0 1437.904175 3.0 1442.580811 2.0 1447.610474 2.0 1447.67041 2.0 1448.14856 3.0 1451.165283 3.0 1452.830811 2.0 1461.965454 2.0 1463.349121 2.0 1465.171875 2.0 1466.50293 2.0 1466.557007 2.0 1466.889771 3.0 1470.288696 3.0 1473.610229 2.0 1491.722046 2.0 1501.949463 6.0 1502.712891 2.0 1516.709229 2.0 1523.894531 2.0 1525.335327 4.0 1535.26062 2.0 1541.988647 4.0 1548.110718 2.0 1555.134521 2.0 1556.889282 2.0 1567.579834 2.0 1578.855591 2.0 1583.633179 2.0 1594.778076 2.0 1601.071777 2.0 1602.35083 2.0 1606.643921 2.0 1620.205322 2.0 1623.366333 2.0 1624.622314 8.0 1629.704712 2.0 1630.604126 3.0 1666.569824 3.0 1668.973877 7.0 1680.654175 2.0 1681.116455 2.0 1686.747437 2.0 1694.520874 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079479 PEPMASS=300.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Ellagic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079479 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079479 SCANS=58 229.013824 2.0 257.008698 2.0 300.998962 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079480 PEPMASS=300.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Ellagic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079480 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079480 SCANS=59 101.039597 14.0 103.018707 2.0 105.03421 5.0 115.019058 3.0 116.026611 4.0 117.034576 38.0 119.013496 2.0 127.018822 6.0 129.034576 31.0 131.014145 2.0 132.021484 6.0 133.029404 19.0 141.034576 3.0 143.014236 7.0 144.021454 10.0 145.029663 100.0 151.003433 2.0 155.013611 5.0 156.021988 6.0 157.029602 23.0 159.008469 2.0 160.016464 10.0 161.024353 28.0 171.008865 13.0 172.016617 20.0 173.024506 55.0 175.003967 2.0 183.008865 4.0 184.016586 10.0 185.024597 35.0 188.011337 6.0 189.01944 23.0 199.00322 21.0 200.011627 42.0 201.019348 39.0 212.011246 5.0 213.019028 2.0 216.006546 23.0 217.014175 20.0 226.998795 17.0 228.006439 27.0 229.014206 25.0 240.007172 2.0 242.993164 5.0 244.001175 14.0 245.008957 28.0 254.993225 6.0 256.000458 4.0 257.00885 5.0 270.987976 4.0 271.996277 3.0 273.003235 2.0 282.988403 4.0 283.996338 58.0 298.982941 3.0 299.991302 63.0 300.998779 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079481 PEPMASS=595.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Eriocitrin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079481 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079481 SCANS=60 135.045151 3.0 151.003357 19.0 287.057678 100.0 288.059509 8.0 459.114532 4.0 595.166809 26.0 596.17041 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079482 PEPMASS=595.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Eriocitrin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079482 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079482 SCANS=61 107.013924 4.0 125.02446 4.0 135.045074 36.0 151.004456 100.0 152.007019 3.0 175.003342 6.0 193.014069 2.0 287.056091 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079483 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079483 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079483 SCANS=62 125.024208 2.0 135.045044 10.0 151.003998 52.0 151.032425 2.0 175.003464 6.0 287.057434 100.0 287.095032 4.0 288.059448 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079484 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079484 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079484 SCANS=63 65.003311 8.0 83.013847 4.0 107.01403 17.0 109.029633 4.0 125.024521 5.0 131.014206 2.0 135.045792 98.0 135.05304 5.0 135.072617 3.0 151.004364 100.0 151.032791 3.0 161.024887 2.0 164.01207 2.0 165.01976 2.0 175.004105 6.0 287.056183 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079485 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079485 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079485 SCANS=64 63.023918 4.0 65.003197 29.0 65.009018 2.0 83.013893 11.0 107.01387 23.0 107.021004 2.0 107.05024 2.0 108.021896 2.0 109.029694 4.0 125.024384 2.0 131.014236 2.0 134.037537 9.0 135.045517 100.0 135.052185 5.0 135.070511 3.0 151.003876 18.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079486 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079486 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079486 SCANS=65 57.03434 3.0 63.023869 7.0 65.003197 60.0 65.00898 4.0 68.998009 2.0 79.055428 4.0 83.013908 15.0 89.039711 4.0 91.055511 2.0 93.034782 2.0 103.019463 2.0 106.042397 2.0 107.013924 12.0 107.050491 7.0 108.021812 4.0 109.029472 4.0 117.034538 4.0 133.029602 3.0 134.037613 38.0 134.045914 3.0 135.045486 100.0 135.052872 7.0 151.003845 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079487 PEPMASS=177.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Esculetin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079487 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079487 SCANS=66 65.03981 2.0 77.040009 29.0 79.019157 5.0 81.034866 16.0 89.04023 61.0 89.06208 2.0 93.034912 15.0 105.035393 91.0 105.05899 3.0 107.014282 12.0 109.029961 3.0 121.030022 13.0 133.030624 100.0 133.057068 4.0 149.025101 20.0 177.020493 66.0 177.051163 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079488 PEPMASS=177.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Esculetin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079488 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079488 SCANS=67 51.023918 55.0 51.02919 3.0 53.003139 4.0 53.039551 17.0 63.02409 4.0 65.003212 13.0 65.039589 47.0 65.045471 3.0 67.018829 35.0 67.024582 3.0 68.998177 5.0 75.023987 12.0 77.039673 53.0 77.04599 3.0 79.018959 67.0 79.025398 4.0 81.034592 26.0 81.041107 2.0 82.006042 13.0 88.032059 3.0 89.039749 100.0 89.046387 6.0 91.01902 4.0 93.034637 38.0 93.041702 2.0 95.013573 4.0 103.019211 5.0 104.026756 9.0 105.034653 27.0 105.041603 2.0 107.01432 5.0 108.021927 4.0 109.029823 3.0 119.014053 2.0 120.021606 2.0 121.029739 7.0 133.029785 7.0 149.024353 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079489 PEPMASS=177.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Esculetin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079489 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079489 SCANS=68 50.015518 4.0 51.02356 100.0 51.028992 7.0 53.002861 9.0 53.039249 7.0 55.01841 2.0 62.015739 4.0 63.02346 8.0 64.031448 3.0 65.002769 46.0 65.008728 3.0 65.039169 51.0 65.045143 4.0 67.018478 38.0 67.024292 3.0 68.997658 9.0 73.008209 5.0 75.023308 12.0 75.029411 2.0 77.039299 6.0 78.010399 2.0 79.018532 23.0 79.024643 3.0 81.033997 3.0 82.005638 11.0 88.031448 3.0 89.039062 25.0 89.046219 3.0 91.01825 4.0 93.034248 6.0 103.017921 2.0 104.026382 2.0 119.013321 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079490 PEPMASS=177.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Esculetin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079490 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079490 SCANS=69 50.015671 16.0 51.023472 88.0 51.02887 9.0 51.039101 2.0 51.99464 3.0 53.002689 19.0 55.018261 6.0 61.00787 5.0 62.015518 18.0 62.021488 2.0 63.02372 16.0 63.029419 2.0 63.994888 8.0 64.031639 4.0 65.002701 100.0 65.008469 11.0 65.02182 2.0 65.039322 32.0 65.045738 3.0 67.018402 27.0 67.0242 2.0 68.998047 5.0 72.000366 3.0 73.00795 32.0 73.01535 2.0 73.520119 2.0 74.01532 4.0 75.023643 9.0 79.018257 4.0 82.005302 3.0 87.023758 2.0 89.039131 5.0 91.018242 3.0 93.033493 4.0 158.846573 3.0 296.332703 2.0 473.072662 2.0 755.015259 2.0 922.02832 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079491 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Ferulic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079491 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079491 SCANS=70 106.042419 2.0 133.030106 8.0 134.037888 100.0 178.027863 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079492 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Ferulic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079492 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079492 SCANS=71 104.02636 2.0 105.034187 6.0 106.042191 4.0 108.021393 4.0 115.018417 2.0 132.0215 15.0 133.029144 100.0 134.037033 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079493 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Fisetin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079493 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079493 SCANS=72 109.029579 2.0 121.029617 48.0 135.008789 100.0 149.024658 14.0 163.003601 30.0 211.039932 3.0 213.055527 3.0 229.050827 12.0 239.034454 2.0 241.050537 5.0 257.045471 6.0 285.040466 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079494 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Fisetin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079494 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079494 SCANS=73 107.01342 3.0 108.021309 8.0 109.029167 12.0 119.013092 2.0 121.029037 100.0 135.008606 39.0 143.050156 2.0 147.008057 2.0 148.016266 5.0 149.023865 7.0 155.049713 2.0 156.057632 2.0 157.06514 3.0 158.036865 2.0 159.044464 6.0 167.049515 4.0 171.044785 2.0 182.036835 5.0 183.044769 7.0 184.052567 2.0 185.060379 7.0 187.039688 2.0 195.044495 4.0 201.055542 2.0 210.031357 2.0 211.039795 11.0 227.034348 4.0 229.049988 4.0 239.034485 7.0 255.029327 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079495 PEPMASS=169.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Gallic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC=C(C=C1)COC(=O)C2=CC(=C3C(=C2)OC(O3)(C4=CC=CC=C4)C5=CC=CC=C5)O INCHI=InChI=1S/C27H20O5/c28-23-16-20(26(29)30-18-19-10-4-1-5-11-19)17-24-25(23)32-27(31-24,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,28H,18H2 INCHIAUX=FFMYRWYMARPJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079495 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079495 SCANS=74 107.013458 6.0 124.016273 10.0 125.025131 100.0 169.014008 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079496 PEPMASS=169.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Gallic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC=C(C=C1)COC(=O)C2=CC(=C3C(=C2)OC(O3)(C4=CC=CC=C4)C5=CC=CC=C5)O INCHI=InChI=1S/C27H20O5/c28-23-16-20(26(29)30-18-19-10-4-1-5-11-19)17-24-25(23)32-27(31-24,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,28H,18H2 INCHIAUX=FFMYRWYMARPJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079496 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079496 SCANS=75 107.013474 5.0 108.021049 9.0 123.008377 63.0 124.016357 100.0 125.02401 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079497 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Glucose 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C1C(C(C(C(O1)O)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 INCHIAUX=WQZGKKKJIJFFOK-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079497 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079497 SCANS=76 100.401314 4.0 100.761169 2.0 100.774757 2.0 100.980209 6.0 101.023621 100.0 101.070152 2.0 102.075333 2.0 104.252403 2.0 104.992821 3.0 105.909271 2.0 106.302559 2.0 106.367813 3.0 106.699562 2.0 106.89743 3.0 106.932991 4.0 107.048973 7.0 113.02417 97.0 113.0737 2.0 113.271896 2.0 113.466118 2.0 113.479767 2.0 113.61055 3.0 114.330559 3.0 117.421158 2.0 118.197128 2.0 118.898773 6.0 119.033188 6.0 120.268082 2.0 123.871033 2.0 133.086227 2.0 133.151215 3.0 134.036804 3.0 134.502075 2.0 134.874176 3.0 134.912949 3.0 134.989182 8.0 135.044937 58.0 141.759583 2.0 149.364685 2.0 150.137253 4.0 150.740417 4.0 164.871506 3.0 173.543854 2.0 176.433548 3.0 189.990509 2.0 190.147415 2.0 207.427277 2.0 209.134171 2.0 210.498871 2.0 219.105545 3.0 220.677856 3.0 234.960846 2.0 250.615845 3.0 260.91153 2.0 265.838776 2.0 270.547577 2.0 272.340393 2.0 277.281036 5.0 278.90271 4.0 279.369446 3.0 280.536438 2.0 290.11264 2.0 290.472443 2.0 294.215515 2.0 295.769104 2.0 301.019073 3.0 303.260376 3.0 303.856537 2.0 314.248932 2.0 319.995728 2.0 320.7435 2.0 322.360474 5.0 327.874817 4.0 329.078064 2.0 333.621582 4.0 335.706757 3.0 342.820923 2.0 349.578857 4.0 359.081818 2.0 361.02417 3.0 365.360229 4.0 367.643677 2.0 369.96701 5.0 371.374725 2.0 373.74173 3.0 374.312683 2.0 392.453247 4.0 396.154358 2.0 408.158142 4.0 408.567596 3.0 441.187775 2.0 442.077362 3.0 453.56839 2.0 458.845062 2.0 465.751251 2.0 477.288391 2.0 481.535187 2.0 484.46051 2.0 487.629883 6.0 491.486603 3.0 508.161652 3.0 511.749329 6.0 516.524048 6.0 516.829651 2.0 526.578857 2.0 531.515686 3.0 557.154053 2.0 567.82312 2.0 568.106873 3.0 574.514038 2.0 585.493469 2.0 588.405273 2.0 597.626282 2.0 601.088501 2.0 611.215088 2.0 652.878906 2.0 660.183289 3.0 660.516296 2.0 666.184265 2.0 672.463806 3.0 681.168091 2.0 681.749146 2.0 700.335205 5.0 700.978394 2.0 704.248474 2.0 710.750305 3.0 715.27179 2.0 741.764038 2.0 749.662292 3.0 784.140076 2.0 784.729614 4.0 786.164062 3.0 788.86908 2.0 791.273499 2.0 814.620422 2.0 828.120056 2.0 835.732239 2.0 848.062256 5.0 854.175171 4.0 864.697754 3.0 869.847412 2.0 878.468445 2.0 882.530762 4.0 890.736389 3.0 897.786255 3.0 899.133728 2.0 918.187012 2.0 921.475891 2.0 933.984619 2.0 951.451294 2.0 952.088501 3.0 952.691101 3.0 958.186035 2.0 971.501892 3.0 978.029602 2.0 979.418152 4.0 988.019165 2.0 1001.23645 2.0 1009.867554 2.0 1031.235718 2.0 1036.475952 2.0 1040.861206 2.0 1042.162964 3.0 1044.356812 6.0 1091.688477 3.0 1105.706299 2.0 1125.954712 2.0 1126.274048 2.0 1131.376099 2.0 1136.798828 2.0 1149.319702 4.0 1157.03772 2.0 1161.229736 2.0 1168.51416 2.0 1178.331055 6.0 1199.838379 2.0 1219.244873 2.0 1269.990967 3.0 1291.488159 2.0 1323.896851 3.0 1342.666138 3.0 1344.941162 2.0 1360.650757 2.0 1367.476929 2.0 1368.212524 2.0 1374.17334 2.0 1388.041016 2.0 1417.363525 2.0 1426.272949 3.0 1428.604004 2.0 1436.175659 2.0 1459.883911 2.0 1469.34021 2.0 1482.342285 2.0 1484.388428 3.0 1485.059814 4.0 1505.816284 3.0 1512.266846 2.0 1525.057373 2.0 1531.644897 2.0 1554.748657 2.0 1599.25061 2.0 1630.417969 4.0 1633.80603 2.0 1639.183838 2.0 1651.170654 4.0 1655.335205 2.0 1658.026489 3.0 1690.160034 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079498 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Guaijaverin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079498 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079498 SCANS=77 271.024994 3.0 300.029266 100.0 300.067352 4.0 301.035706 18.0 433.078339 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079499 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Guaijaverin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079499 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079499 SCANS=78 107.014183 2.0 108.022034 3.0 109.029793 2.0 121.029648 2.0 135.009293 2.0 148.016693 2.0 151.004105 11.0 163.004242 4.0 178.999207 3.0 211.039871 2.0 216.042603 2.0 226.027802 3.0 227.035034 4.0 243.030457 21.0 243.040543 2.0 245.045685 2.0 254.022263 5.0 255.030548 47.0 255.038971 4.0 255.064575 2.0 271.025818 100.0 271.0354 5.0 271.063477 5.0 272.032776 3.0 299.020081 3.0 300.02832 64.0 300.064392 3.0 301.0354 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079500 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Guaijaverin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079500 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079500 SCANS=79 63.023739 4.0 65.002983 8.0 83.013771 3.0 91.01899 3.0 93.034393 2.0 107.013641 9.0 108.0215 17.0 109.029327 6.0 120.021561 3.0 121.029266 3.0 133.029907 2.0 135.008957 5.0 143.050217 3.0 145.029755 2.0 147.008316 2.0 148.016739 12.0 151.003677 4.0 155.050201 3.0 157.029358 2.0 159.045242 3.0 163.003494 4.0 164.011307 3.0 171.045471 6.0 173.0242 2.0 175.039459 2.0 182.037628 2.0 183.045273 6.0 185.024384 2.0 187.0401 6.0 197.025146 3.0 198.032013 4.0 199.040237 19.0 199.050247 2.0 201.019485 8.0 203.035324 4.0 211.040237 7.0 213.019592 3.0 214.027084 2.0 215.035202 13.0 226.027466 7.0 227.035187 22.0 227.046097 2.0 229.014496 6.0 242.022171 4.0 243.030243 54.0 243.040405 4.0 254.021851 2.0 255.030228 41.0 255.041122 4.0 271.02536 100.0 271.034088 8.0 271.060638 4.0 299.020111 4.0 300.02771 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079501 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Guaijaverin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079501 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079501 SCANS=80 51.023842 3.0 53.039261 2.0 63.02364 40.0 63.02924 3.0 65.00293 91.0 65.008858 8.0 65.039398 7.0 67.018471 2.0 68.997932 4.0 75.024277 3.0 77.038971 2.0 79.018867 5.0 80.02681 3.0 81.034729 3.0 83.01368 11.0 89.039093 8.0 91.018761 23.0 91.026077 3.0 93.034393 10.0 95.013351 6.0 96.022629 2.0 101.039726 8.0 103.054947 4.0 105.034973 2.0 107.013657 61.0 107.021278 4.0 108.021667 92.0 108.029083 8.0 109.029282 34.0 109.036819 2.0 113.040314 5.0 115.055061 20.0 117.034439 21.0 117.04258 3.0 119.013451 16.0 119.021721 3.0 119.049751 2.0 120.021591 14.0 121.028801 6.0 124.017754 2.0 125.039421 9.0 127.055481 19.0 127.063118 2.0 129.034576 23.0 129.042664 2.0 130.041718 5.0 131.0504 15.0 132.021576 6.0 133.029465 17.0 133.036819 2.0 135.008957 19.0 135.016632 2.0 136.017334 2.0 137.024033 2.0 139.055298 4.0 141.034363 16.0 141.043518 2.0 142.042603 7.0 143.050385 78.0 143.058868 8.0 144.021957 3.0 145.02948 78.0 145.038025 6.0 146.036667 6.0 147.008865 11.0 147.045288 9.0 148.016708 40.0 148.025726 3.0 151.003815 5.0 153.034241 18.0 154.042465 19.0 154.051163 2.0 155.050232 31.0 155.057404 2.0 156.02182 5.0 157.029617 37.0 157.038849 3.0 158.036804 13.0 159.045517 33.0 159.054428 4.0 160.016434 2.0 161.024353 4.0 163.003983 18.0 164.011536 4.0 167.050125 12.0 169.029587 28.0 169.038864 3.0 170.038055 13.0 171.04541 78.0 171.054993 7.0 172.017227 7.0 173.02449 47.0 173.032715 6.0 174.033035 12.0 175.040192 16.0 175.050034 2.0 177.019455 2.0 181.029312 10.0 182.037415 39.0 182.047455 3.0 183.045135 53.0 183.054993 6.0 184.016403 3.0 185.024673 28.0 185.033493 3.0 186.031601 13.0 187.040283 78.0 187.049774 8.0 189.019272 3.0 190.99968 5.0 197.024734 39.0 197.034012 4.0 198.032196 52.0 198.042343 5.0 199.040161 100.0 199.04985 10.0 200.011353 11.0 201.019485 67.0 201.029465 7.0 202.027161 9.0 203.035477 28.0 203.045761 3.0 209.023209 4.0 210.032394 11.0 211.040115 25.0 211.050293 2.0 213.019394 29.0 213.030594 3.0 214.026901 23.0 214.036743 3.0 215.03511 78.0 215.045273 8.0 225.019165 12.0 225.028748 2.0 226.027466 31.0 226.038055 3.0 226.998917 2.0 227.035477 61.0 227.046173 7.0 228.004913 2.0 229.014389 33.0 229.025055 3.0 237.017807 2.0 241.01387 3.0 242.02243 46.0 242.033524 4.0 243.030121 75.0 243.040421 7.0 253.013977 5.0 254.022415 4.0 255.029999 29.0 255.041122 4.0 269.010223 2.0 270.016571 4.0 271.025055 56.0 271.03656 7.0 299.019623 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079502 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Herbacetin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O INCHI=InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H INCHIAUX=ZDOTZEDNGNPOEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079502 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079502 SCANS=81 201.055573 2.0 211.039932 2.0 229.050659 3.0 239.034683 2.0 255.029724 3.0 301.035645 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079503 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Herbacetin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O INCHI=InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H INCHIAUX=ZDOTZEDNGNPOEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079503 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079503 SCANS=82 103.055382 5.0 105.034286 12.0 107.01368 18.0 107.049782 3.0 108.021469 17.0 108.992493 2.0 109.029266 7.0 110.000893 26.0 111.008743 94.0 115.055206 2.0 117.034508 65.0 119.050209 15.0 120.993462 2.0 121.029228 3.0 122.000587 3.0 123.00872 61.0 124.016441 49.0 124.987663 2.0 125.024399 9.0 127.055061 3.0 129.034286 8.0 130.042343 28.0 131.050156 49.0 132.021637 18.0 133.029694 100.0 134.036133 2.0 135.008667 4.0 135.044144 4.0 136.016174 6.0 136.987976 31.0 137.023407 5.0 137.995346 3.0 139.003616 45.0 139.054779 4.0 141.034317 27.0 143.049957 26.0 145.029343 13.0 145.065353 5.0 147.044907 7.0 149.060364 2.0 151.003464 11.0 152.01149 23.0 153.02597 2.0 154.042297 8.0 155.050186 51.0 156.022095 2.0 156.057785 12.0 157.029373 60.0 157.064194 12.0 158.037216 20.0 159.045151 42.0 161.02417 4.0 161.060577 2.0 163.003494 2.0 164.982651 4.0 165.990326 5.0 166.998535 3.0 167.050064 19.0 169.029099 3.0 171.045029 23.0 172.052719 3.0 173.024445 3.0 173.060974 6.0 174.032135 8.0 175.039917 3.0 177.055679 2.0 178.997437 3.0 181.029846 2.0 182.037247 16.0 183.045044 45.0 184.052536 3.0 185.024185 6.0 185.059555 2.0 186.032623 2.0 187.040054 14.0 195.044907 2.0 198.03215 5.0 199.039673 15.0 200.047791 6.0 201.055344 24.0 202.027328 2.0 203.034698 13.0 206.993317 3.0 210.032074 11.0 211.04007 48.0 212.047363 2.0 213.019135 6.0 215.034424 7.0 216.043335 2.0 217.050476 4.0 226.026733 7.0 227.034943 53.0 228.041626 3.0 229.014023 3.0 229.050537 8.0 238.026871 2.0 239.034637 10.0 243.029709 19.0 244.037003 2.0 245.045425 3.0 254.021805 3.0 255.029739 50.0 256.036621 2.0 271.024536 18.0 282.017151 2.0 283.023865 6.0 300.0242 2.0 301.035126 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079504 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoquercitrin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-LQSBFMDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079504 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079504 SCANS=83 151.003265 2.0 178.998184 2.0 255.029434 2.0 271.024506 4.0 300.027802 100.0 301.035187 72.0 302.038483 3.0 463.088226 72.0 464.091278 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079505 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoquercitrin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-LQSBFMDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079505 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079505 SCANS=84 107.013863 2.0 121.029488 2.0 151.003754 13.0 163.003815 3.0 178.998825 5.0 227.035065 3.0 243.030212 12.0 245.045425 2.0 254.022217 3.0 255.030075 39.0 256.034241 2.0 271.025299 83.0 272.031128 6.0 273.040405 2.0 283.024719 2.0 300.02832 100.0 301.034912 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079506 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoquercitroside 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C(C(O[C@@H]2O[C@@]([C@H](O)CO)([H])[C@H](O)[C@H]2O)=C(C3=CC=C(O)C(O)=C3)O4)=O)C4=C1 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079506 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079506 SCANS=85 151.003204 3.0 178.998627 3.0 255.029633 2.0 271.024475 3.0 300.028717 100.0 300.067749 4.0 301.03595 82.0 301.075134 4.0 302.03894 15.0 303.039764 2.0 463.089569 82.0 463.137665 3.0 464.092316 23.0 465.092896 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079507 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoquercitroside 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C(C(O[C@@H]2O[C@@]([C@H](O)CO)([H])[C@H](O)[C@H]2O)=C(C3=CC=C(O)C(O)=C3)O4)=O)C4=C1 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079507 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079507 SCANS=86 107.013939 2.0 121.029778 2.0 135.009094 2.0 151.004105 14.0 163.004135 3.0 178.999283 6.0 226.027374 2.0 227.035553 4.0 243.030426 9.0 244.035492 2.0 245.046204 2.0 254.022842 3.0 255.030792 31.0 255.039536 2.0 256.033813 5.0 271.026215 61.0 271.046295 2.0 271.063599 2.0 272.029572 11.0 273.036377 2.0 283.025513 2.0 300.029419 100.0 300.068726 4.0 301.034027 25.0 302.036621 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079508 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isorhamnetin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079508 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079508 SCANS=87 151.003494 5.0 300.027344 100.0 315.050781 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079509 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isorhamnetin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079509 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079509 SCANS=88 107.01384 100.0 108.021523 70.0 109.029022 3.0 119.013527 2.0 120.021347 17.0 122.000427 8.0 124.016151 9.0 135.008377 14.0 136.016098 21.0 137.023224 2.0 145.029297 2.0 146.037247 2.0 148.016296 59.0 149.995605 7.0 151.003494 83.0 152.011093 7.0 155.050217 2.0 158.036407 2.0 159.044724 3.0 161.024063 2.0 163.003311 45.0 164.011154 40.0 171.044754 5.0 172.052475 5.0 173.024353 2.0 174.031677 6.0 175.039597 3.0 176.0112 2.0 182.03627 2.0 183.044785 11.0 185.024094 2.0 187.039429 7.0 188.047226 3.0 189.019119 7.0 192.005203 2.0 198.031342 2.0 199.039536 13.0 200.047699 3.0 201.019302 4.0 202.02652 4.0 203.034363 3.0 211.039551 8.0 215.034561 15.0 216.042206 8.0 226.026886 4.0 227.034607 26.0 228.041321 2.0 229.014145 4.0 239.034225 2.0 243.029373 29.0 244.037216 3.0 255.029541 38.0 271.024414 46.0 272.032013 2.0 283.024323 23.0 299.019043 9.0 300.027161 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079510 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoscopoletin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079510 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079510 SCANS=89 104.027122 100.0 104.05072 3.0 120.021942 26.0 120.029503 2.0 148.017059 71.0 148.024307 4.0 148.045258 3.0 176.012115 82.0 176.020081 4.0 176.042694 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079511 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoscopoletin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079511 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079511 SCANS=90 92.026581 17.0 104.026703 100.0 104.03389 7.0 119.014122 2.0 120.021782 33.0 120.029716 3.0 148.016373 7.0 176.011017 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079512 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoscopoletin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079512 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079512 SCANS=91 50.01593 98.0 50.020771 4.0 50.026428 3.0 50.03154 3.0 50.18351 2.0 50.28706 2.0 51.02335 33.0 51.028069 3.0 53.002739 10.0 62.016609 2.0 63.02372 55.0 63.030571 3.0 63.994129 2.0 64.030853 4.0 65.003159 100.0 65.008743 10.0 65.017487 2.0 65.022232 2.0 65.998032 2.0 66.011124 13.0 66.377922 3.0 66.416901 2.0 68.99781 44.0 69.004433 8.0 69.071381 2.0 69.590347 3.0 72.439209 2.0 73.008347 13.0 78.010368 12.0 78.01796 3.0 79.019257 2.0 82.545624 6.0 84.198677 2.0 84.358414 2.0 87.485748 3.0 87.528061 3.0 91.018799 36.0 91.027893 2.0 92.026688 23.0 92.033127 2.0 92.516037 3.0 92.997337 8.0 93.004883 2.0 95.554993 2.0 97.56263 3.0 103.019814 7.0 103.028519 2.0 104.026741 36.0 104.033859 3.0 119.014702 42.0 119.022408 7.0 119.034401 2.0 120.020897 15.0 123.80719 2.0 126.704681 2.0 143.394333 2.0 157.757935 2.0 160.449265 4.0 175.537933 4.0 175.546356 2.0 177.377136 2.0 178.459564 2.0 181.080505 2.0 197.680542 3.0 199.784561 2.0 214.534271 2.0 222.906693 11.0 245.241882 2.0 248.538086 2.0 254.135544 2.0 262.8302 2.0 279.475891 3.0 293.546448 2.0 298.52417 3.0 323.442993 2.0 334.071808 3.0 334.517273 2.0 356.863098 6.0 363.221741 2.0 364.995178 2.0 368.365845 6.0 373.060425 4.0 383.192871 2.0 388.917969 2.0 394.204773 2.0 395.618622 2.0 410.298431 4.0 412.434906 2.0 430.237579 3.0 441.748749 3.0 448.597168 2.0 460.641052 2.0 477.754059 2.0 481.802917 3.0 484.342377 2.0 489.756714 2.0 497.624969 3.0 497.645325 2.0 499.328552 4.0 500.980225 2.0 504.777313 3.0 505.750854 3.0 523.433594 2.0 540.211914 3.0 558.990784 3.0 559.077515 2.0 563.624084 2.0 565.232361 4.0 566.936218 2.0 569.53009 2.0 569.540955 2.0 580.80719 2.0 581.221252 4.0 606.51532 4.0 606.532532 2.0 619.569641 4.0 620.259705 4.0 620.522461 6.0 620.541992 2.0 622.17334 2.0 639.730286 3.0 643.144592 2.0 651.876465 10.0 651.898499 4.0 651.920227 2.0 656.242371 4.0 665.718018 2.0 684.965637 2.0 689.627808 8.0 689.646179 2.0 696.202393 4.0 700.449585 4.0 729.027649 2.0 732.372803 2.0 740.93927 3.0 744.611145 6.0 777.230164 9.0 784.256836 12.0 820.679993 2.0 836.414612 2.0 850.09729 2.0 851.139954 3.0 854.869385 2.0 861.641785 4.0 873.386963 5.0 891.568787 2.0 891.981628 21.0 892.002686 7.0 921.931274 3.0 921.952576 2.0 937.738892 2.0 948.288757 3.0 979.315186 4.0 979.997437 3.0 985.604492 2.0 987.286682 2.0 993.916138 2.0 997.815063 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079513 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Isoscopoletin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079513 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079513 SCANS=92 50.015751 41.0 50.021111 4.0 50.75948 5.0 50.99799 3.0 51.02367 41.0 51.029659 2.0 51.041309 2.0 53.003109 11.0 61.00832 5.0 62.017159 9.0 63.02338 24.0 63.028881 4.0 63.152809 2.0 63.57177 2.0 63.894039 3.0 63.9953 7.0 64.032127 11.0 64.036484 3.0 65.003021 100.0 65.007988 5.0 65.011948 2.0 65.021347 2.0 66.011841 22.0 66.016457 5.0 68.997978 44.0 69.004349 4.0 69.011879 2.0 69.411423 2.0 73.00795 34.0 74.818947 2.0 75.024017 13.0 75.029808 4.0 75.29792 2.0 77.003647 10.0 79.018578 3.0 90.242882 2.0 91.018219 18.0 103.931732 2.0 122.401978 2.0 126.001633 2.0 134.764694 2.0 144.717316 2.0 155.199356 2.0 161.865845 2.0 178.235367 2.0 185.699188 2.0 185.950302 3.0 192.220749 2.0 220.994446 2.0 222.311264 2.0 225.537827 2.0 229.618195 2.0 234.800858 2.0 252.940353 2.0 259.646851 2.0 263.931854 4.0 300.427094 2.0 305.847015 2.0 310.179779 2.0 317.247986 2.0 329.261444 3.0 335.510925 2.0 356.787689 3.0 363.523895 7.0 392.421692 2.0 409.022705 2.0 449.318481 4.0 450.163483 2.0 461.399292 2.0 478.892944 2.0 482.647522 2.0 496.602722 3.0 496.619812 2.0 506.236664 2.0 515.728271 6.0 515.743347 3.0 534.748535 2.0 540.667358 2.0 549.32782 2.0 575.170288 2.0 626.902161 3.0 628.118347 2.0 656.656799 3.0 678.772339 2.0 681.34668 3.0 689.226196 2.0 724.458923 3.0 756.217163 3.0 756.685913 5.0 770.655945 2.0 797.235962 4.0 804.13324 3.0 812.25238 3.0 813.096252 2.0 834.167908 3.0 839.570679 2.0 883.69751 2.0 893.614929 3.0 902.695984 2.0 914.624878 3.0 914.641479 2.0 926.008362 2.0 927.792847 3.0 962.308716 3.0 983.864197 2.0 999.490967 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079514 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Kaempferide 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079514 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079514 SCANS=93 151.003448 6.0 284.032501 100.0 299.056671 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079515 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Kaempferide 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079515 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079515 SCANS=94 104.026527 8.0 107.01384 100.0 108.021553 28.0 119.013382 2.0 120.02166 18.0 122.000687 9.0 130.042206 2.0 132.021469 50.0 135.008438 7.0 136.016357 12.0 149.995697 4.0 151.003494 84.0 156.057755 4.0 163.003464 48.0 164.011383 40.0 167.049896 3.0 171.044464 2.0 183.044815 8.0 184.051804 2.0 199.039597 9.0 200.047714 6.0 211.040131 9.0 212.047073 2.0 227.034821 22.0 228.042786 2.0 239.033844 4.0 240.042603 2.0 255.02951 28.0 256.036865 2.0 283.02478 10.0 284.03244 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079516 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Kaempferol 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079516 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079516 SCANS=95 151.003815 3.0 185.06073 2.0 229.050735 2.0 257.04541 2.0 285.042908 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079517 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Kaempferol 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079517 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079517 SCANS=96 103.055138 2.0 105.034554 26.0 107.013786 35.0 108.021744 60.0 109.02951 28.0 115.055206 7.0 116.026489 2.0 117.0345 100.0 119.013733 10.0 119.050003 14.0 120.021652 12.0 121.029518 12.0 123.008614 5.0 124.01606 2.0 127.054901 2.0 128.063446 2.0 129.034256 10.0 129.070465 3.0 130.042252 17.0 131.050171 25.0 132.021393 10.0 133.029465 19.0 133.065079 4.0 135.008698 19.0 135.044693 8.0 136.016357 12.0 137.024338 14.0 139.054871 3.0 141.034424 8.0 141.070557 5.0 142.042206 6.0 143.050293 60.0 145.029541 51.0 145.064484 8.0 146.036774 3.0 147.044876 4.0 151.003433 10.0 151.040146 5.0 154.042374 19.0 155.050278 27.0 156.021545 3.0 156.057816 20.0 157.029495 20.0 157.065735 23.0 158.037216 25.0 159.045303 61.0 161.024445 35.0 161.059647 6.0 163.003433 14.0 163.0383 2.0 164.011276 10.0 165.020126 2.0 167.050049 23.0 168.058105 7.0 169.02916 5.0 169.065598 8.0 170.036896 5.0 171.04509 30.0 172.052216 2.0 173.024094 13.0 173.059998 4.0 174.031921 5.0 175.039734 3.0 182.037003 14.0 183.045212 36.0 184.052826 21.0 185.024475 5.0 185.060745 30.0 186.032196 5.0 187.040131 42.0 189.055176 2.0 190.998337 6.0 192.006683 2.0 195.044907 11.0 196.053024 3.0 197.024246 3.0 197.059555 2.0 198.031693 5.0 199.039764 5.0 200.047394 3.0 201.055405 9.0 210.032074 10.0 211.04007 44.0 212.047531 4.0 213.019363 6.0 213.055328 6.0 214.026917 11.0 215.034698 6.0 219.02977 3.0 223.039917 3.0 227.035126 44.0 228.042053 2.0 229.050598 11.0 238.026886 2.0 239.035004 33.0 240.042816 7.0 243.029556 4.0 255.029877 28.0 256.037476 2.0 257.045044 2.0 267.029419 11.0 268.037445 8.0 284.032227 2.0 285.040314 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079519 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Melezitose 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2 INCHIAUX=QWIZNVHXZXRPDR-WSCXOGSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079519 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079519 SCANS=98 101.02449 34.0 107.034531 2.0 113.024429 32.0 119.035088 30.0 125.024078 2.0 131.035095 15.0 143.03508 18.0 149.045685 3.0 161.045502 17.0 179.056137 31.0 233.06601 2.0 323.098694 100.0 324.101166 4.0 341.108887 9.0 503.161621 71.0 504.165558 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079520 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Melezitose 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2 INCHIAUX=QWIZNVHXZXRPDR-WSCXOGSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079520 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079520 SCANS=99 101.024422 100.0 113.024239 64.0 119.034653 16.0 125.023918 3.0 131.034729 17.0 143.034927 7.0 161.045258 3.0 173.046112 2.0 323.097748 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079521 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Narcissin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 INCHIAUX=UIDGLYUNOUKLBM-GEBJFKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079521 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079521 SCANS=100 314.043182 6.0 315.050995 38.0 316.054352 2.0 623.164062 100.0 624.166138 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079522 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Narcissin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 INCHIAUX=UIDGLYUNOUKLBM-GEBJFKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079522 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079522 SCANS=101 151.003601 2.0 243.029953 4.0 255.029877 2.0 271.025391 8.0 272.031738 2.0 285.04068 3.0 286.048096 2.0 287.055939 2.0 299.019928 26.0 300.027466 25.0 314.043732 66.0 315.051941 100.0 316.054901 5.0 623.161499 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079523 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Naringenin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079523 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079523 SCANS=102 107.013908 32.0 119.05014 76.0 151.003616 100.0 165.018814 5.0 177.018845 12.0 187.040146 2.0 227.071533 2.0 271.060242 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079524 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Naringenin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079524 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079524 SCANS=103 107.014069 13.0 117.034927 4.0 119.050392 100.0 143.050125 2.0 145.029861 2.0 151.003403 4.0 187.040192 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079525 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Naringin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079525 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079525 SCANS=104 151.003372 7.0 271.060822 19.0 313.071625 2.0 459.115479 17.0 579.173462 100.0 580.175293 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079526 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Naringin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079526 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079526 SCANS=105 107.013809 5.0 119.04995 16.0 125.0243 4.0 145.029144 4.0 151.003693 98.0 152.00676 3.0 164.011108 2.0 165.019012 2.0 175.003143 2.0 177.019043 5.0 193.013947 3.0 227.071106 2.0 235.024429 3.0 271.061493 100.0 272.064636 6.0 313.07193 3.0 339.071808 3.0 459.116852 5.0 579.17157 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079527 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Neochlorogenic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC=C(/C=C/C(O[C@@H]2C[C@](C(O)=O)(O)C[C@@H](O)[C@@H]2O)=O)C=C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NXLLHMKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079527 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079527 SCANS=106 135.045273 31.0 155.034897 2.0 161.024216 3.0 173.045349 3.0 179.035721 70.0 179.066055 3.0 191.057144 100.0 191.087936 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079528 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Neochlorogenic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC=C(/C=C/C(O[C@@H]2C[C@](C(O)=O)(O)C[C@@H](O)[C@@H]2O)=O)C=C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NXLLHMKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079528 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079528 SCANS=107 59.01339 6.0 71.013428 2.0 79.055038 3.0 83.049797 3.0 85.029198 20.0 87.008438 4.0 93.034317 9.0 107.049919 5.0 109.029213 2.0 111.0448 5.0 117.034401 2.0 127.039833 5.0 133.029266 3.0 134.037201 19.0 135.04541 100.0 135.072266 3.0 161.024185 3.0 173.045456 2.0 179.034836 5.0 191.056198 38.0 191.064056 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079529 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Neochlorogenic acid 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC=C(/C=C/C(O[C@@H]2C[C@](C(O)=O)(O)C[C@@H](O)[C@@H]2O)=O)C=C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NXLLHMKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079529 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079529 SCANS=108 51.02317 2.0 53.03936 2.0 55.018318 4.0 57.03405 8.0 59.013432 23.0 59.019169 2.0 65.002991 2.0 65.038986 3.0 67.018311 5.0 69.034264 7.0 71.013298 5.0 73.028969 3.0 77.039322 2.0 79.054916 13.0 81.034149 10.0 83.049988 7.0 85.029182 72.0 85.035583 5.0 87.008339 12.0 89.039284 22.0 89.045883 2.0 91.054802 4.0 93.034279 41.0 93.041199 3.0 97.029312 3.0 99.044601 3.0 105.034561 2.0 106.041962 6.0 107.049828 12.0 108.020958 8.0 109.02919 9.0 111.044838 3.0 117.034241 9.0 127.039619 5.0 132.021332 6.0 133.029388 10.0 134.037216 100.0 134.045258 8.0 135.044952 87.0 135.053207 6.0 191.055878 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079530 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Neochlorogenic acid 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC=C(/C=C/C(O[C@@H]2C[C@](C(O)=O)(O)C[C@@H](O)[C@@H]2O)=O)C=C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NXLLHMKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079530 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079530 SCANS=109 51.023628 7.0 53.03886 9.0 55.018471 26.0 56.997829 2.0 57.034031 27.0 57.03968 2.0 58.005241 3.0 59.013378 43.0 59.01907 4.0 63.023369 4.0 65.002968 10.0 65.00882 2.0 65.039162 16.0 67.018356 17.0 69.034172 11.0 70.005287 2.0 71.013382 10.0 71.049751 2.0 73.02906 5.0 75.02375 2.0 77.039352 6.0 79.018417 2.0 79.055054 13.0 81.03421 17.0 83.013092 2.0 83.049408 5.0 84.021362 2.0 85.02903 84.0 85.0355 6.0 87.008278 15.0 87.023109 2.0 88.031067 4.0 89.003349 3.0 89.039299 97.0 89.045692 5.0 91.018707 5.0 91.054657 3.0 93.034119 100.0 93.040749 7.0 97.028671 3.0 104.026443 7.0 106.04184 12.0 107.049858 9.0 108.021301 24.0 108.028259 2.0 109.029037 13.0 115.018272 2.0 117.034393 10.0 127.040138 2.0 132.021194 23.0 132.030167 3.0 133.028946 15.0 134.036987 91.0 134.044952 7.0 135.044876 33.0 135.053497 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079531 PEPMASS=595.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Neoeriocitrin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3 INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079531 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079531 SCANS=110 135.045319 3.0 151.00354 9.0 235.024704 2.0 287.056122 3.0 459.114563 29.0 460.118073 2.0 595.169434 100.0 596.170593 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079532 PEPMASS=595.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Neoeriocitrin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3 INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079532 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079532 SCANS=111 107.013588 4.0 109.029099 2.0 125.02401 3.0 135.044815 46.0 151.003845 100.0 152.006775 3.0 161.024094 3.0 175.00322 3.0 193.013901 4.0 205.013794 2.0 235.024536 7.0 287.056213 6.0 339.072113 4.0 459.11438 16.0 595.166443 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079533 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Nictoflorin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 INCHIAUX=RTATXGUCZHCSNG-QHWHWDPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079533 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079533 SCANS=112 284.032898 7.0 285.040314 27.0 286.04364 2.0 593.152466 100.0 594.155396 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079534 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Nictoflorin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 INCHIAUX=RTATXGUCZHCSNG-QHWHWDPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079534 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079534 SCANS=113 151.003662 2.0 227.035263 6.0 229.050858 4.0 255.03009 15.0 256.036865 3.0 257.045654 4.0 284.033295 90.0 285.041077 100.0 286.044281 6.0 593.151062 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079536 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=p-Coumaric acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1C=CC(=O)O)O INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079536 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079536 SCANS=168 104.02652 5.0 117.034416 46.0 119.049973 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079537 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Phloretin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079537 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079537 SCANS=114 119.048889 35.0 123.04406 55.0 125.022881 18.0 151.002548 4.0 167.035019 100.0 179.033783 4.0 187.074905 2.0 189.054077 5.0 229.085693 3.0 273.075287 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079538 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Phloretin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079538 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079538 SCANS=115 107.013657 16.0 119.050369 100.0 123.045128 41.0 124.016479 2.0 125.024696 10.0 143.05014 2.0 145.065735 2.0 147.045258 5.0 151.003433 16.0 161.060623 2.0 167.036026 4.0 171.045029 2.0 189.05603 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079539 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Phloridzin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079539 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079539 SCANS=116 123.045433 2.0 125.024933 5.0 167.035248 29.0 179.035355 3.0 273.077545 100.0 274.08075 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079540 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Phloridzin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079540 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079540 SCANS=117 119.050842 11.0 123.0457 41.0 125.024902 21.0 135.045715 2.0 149.024857 2.0 151.004242 3.0 167.035706 100.0 168.038956 2.0 179.035706 11.0 189.056473 3.0 273.07785 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079541 PEPMASS=575.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin A2 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O INCHI=InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079541 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079541 SCANS=120 125.024307 10.0 137.024414 3.0 161.02449 2.0 163.003555 3.0 165.018814 2.0 217.049957 2.0 241.050018 2.0 245.045471 2.0 245.081696 2.0 257.045105 2.0 285.040619 62.0 286.043884 4.0 287.055786 7.0 289.071808 48.0 290.074951 3.0 297.039917 4.0 307.061127 2.0 313.035736 2.0 327.050446 7.0 407.076935 16.0 408.081604 2.0 411.072266 9.0 423.072296 53.0 424.075378 5.0 435.071381 3.0 447.072968 5.0 449.087982 51.0 450.090454 6.0 452.074524 15.0 453.081543 7.0 471.108612 2.0 513.117981 2.0 531.130066 2.0 539.098328 22.0 540.101562 3.0 557.108093 5.0 575.11969 100.0 576.12207 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079542 PEPMASS=575.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin A2 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O INCHI=InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079542 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079542 SCANS=121 109.029472 12.0 121.029198 8.0 122.03688 2.0 123.045067 6.0 125.024529 71.0 126.02784 2.0 137.024353 22.0 147.00856 5.0 149.024277 9.0 151.039703 8.0 159.045029 2.0 161.024307 19.0 161.059326 3.0 162.031631 3.0 163.003525 28.0 163.038269 4.0 164.011047 9.0 165.019318 17.0 167.036667 2.0 175.039948 12.0 176.010971 5.0 177.019043 10.0 179.035019 6.0 187.039581 4.0 188.047394 2.0 189.018982 2.0 189.055664 2.0 197.060852 2.0 199.039856 7.0 201.019119 3.0 201.054382 2.0 203.034485 3.0 203.070847 8.0 204.005325 2.0 205.013596 3.0 205.049896 8.0 213.055695 4.0 215.034515 5.0 217.014145 2.0 217.050262 14.0 219.066116 2.0 221.082199 2.0 225.055283 2.0 227.034973 3.0 227.069565 2.0 229.050522 3.0 231.029373 2.0 241.050171 12.0 242.021484 2.0 243.029724 9.0 243.064026 4.0 245.0448 3.0 245.081604 19.0 247.060669 2.0 253.05072 2.0 255.029602 8.0 255.063965 3.0 256.037567 4.0 257.045166 12.0 258.051331 2.0 259.061646 2.0 267.029602 2.0 269.044708 5.0 271.06012 2.0 272.032959 2.0 273.039825 2.0 281.045074 4.0 283.023773 4.0 283.059998 6.0 284.031738 4.0 285.040649 100.0 286.044189 8.0 287.053406 6.0 289.071503 31.0 290.074921 2.0 297.040161 9.0 298.04718 2.0 299.056122 2.0 300.027679 2.0 301.034912 3.0 307.060822 15.0 309.040375 5.0 313.034515 2.0 319.06076 4.0 320.06842 2.0 321.075043 2.0 325.033875 2.0 326.041595 2.0 327.050476 6.0 347.055084 2.0 361.070892 2.0 363.086792 2.0 375.050232 3.0 387.050751 7.0 388.058075 7.0 389.065918 3.0 407.077057 17.0 408.081177 2.0 411.072174 8.0 415.045593 3.0 423.071747 16.0 424.075256 2.0 434.063477 2.0 447.074432 2.0 449.087433 5.0 452.074554 2.0 471.107819 8.0 539.097656 16.0 540.101746 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079543 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin B1 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079543 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079543 SCANS=122 125.024529 50.0 137.024612 4.0 161.024734 11.0 205.050461 2.0 245.045685 5.0 245.081604 6.0 273.040436 5.0 287.056488 12.0 289.072083 100.0 290.075317 5.0 299.056335 8.0 329.066376 2.0 339.08728 3.0 381.0979 4.0 407.077637 89.0 408.08075 7.0 425.088074 39.0 426.091583 3.0 451.104095 22.0 452.106873 2.0 559.124023 2.0 577.135864 20.0 578.138855 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079544 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin B1 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079544 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079544 SCANS=123 109.029701 12.0 121.029572 3.0 123.045349 8.0 125.02449 100.0 126.027779 2.0 135.045074 2.0 137.024796 17.0 139.040115 2.0 149.024368 4.0 151.040283 13.0 159.044846 2.0 161.024506 27.0 161.059189 6.0 162.031433 3.0 163.003647 2.0 163.039902 3.0 164.011475 4.0 165.019424 7.0 167.034943 2.0 175.040115 9.0 177.019287 5.0 179.035187 8.0 187.040146 7.0 188.047638 3.0 201.055573 2.0 202.063461 2.0 203.0345 2.0 203.071655 13.0 205.014145 5.0 205.050858 12.0 215.034958 2.0 217.050522 2.0 221.081924 3.0 227.071136 3.0 229.050568 4.0 231.029755 2.0 243.029938 3.0 245.045654 5.0 245.082077 30.0 246.085083 2.0 247.061096 2.0 255.029877 6.0 256.037659 6.0 257.045258 2.0 269.045441 2.0 271.060608 2.0 273.040436 3.0 281.045654 5.0 283.025513 3.0 285.041046 5.0 289.072174 39.0 290.075378 2.0 297.040497 2.0 297.075195 2.0 339.087402 8.0 407.077637 36.0 408.080658 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079545 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin B2 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079545 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079545 SCANS=124 125.024582 53.0 137.024261 4.0 161.024612 13.0 175.039566 2.0 205.050705 2.0 245.045273 5.0 245.081192 6.0 273.040375 6.0 287.056305 12.0 289.071777 100.0 290.075104 5.0 299.055786 8.0 329.066498 2.0 339.087158 3.0 381.097961 5.0 407.077393 100.0 408.08078 8.0 425.088135 47.0 426.091522 4.0 451.103851 22.0 452.106689 2.0 559.124817 2.0 577.135559 19.0 578.138 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079546 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin B2 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079546 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079546 SCANS=125 109.029633 13.0 121.029518 3.0 122.037003 2.0 123.045067 8.0 125.024368 100.0 126.02758 2.0 135.04509 2.0 137.024445 19.0 139.040115 2.0 149.024216 4.0 151.040115 13.0 159.044983 2.0 161.024597 25.0 161.058807 5.0 162.031235 3.0 163.003571 2.0 163.039658 3.0 164.011597 4.0 165.019226 7.0 167.034912 2.0 175.039993 10.0 177.019165 5.0 179.035095 8.0 187.039993 7.0 188.047775 3.0 201.055725 2.0 202.063004 2.0 203.035187 2.0 203.07132 13.0 205.014114 4.0 205.050583 13.0 215.034744 2.0 217.050507 3.0 221.08197 3.0 227.070862 2.0 229.050644 4.0 231.029709 2.0 243.029922 3.0 245.045547 5.0 245.082138 27.0 247.061127 3.0 255.030289 7.0 256.037354 7.0 257.045319 3.0 269.045197 2.0 271.060608 2.0 273.040192 4.0 281.045349 6.0 283.024963 3.0 285.040741 5.0 289.072266 34.0 290.07489 2.0 297.040619 2.0 297.075195 2.0 339.087189 8.0 407.07785 37.0 408.080261 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079547 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin B3 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-AVFWISQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079547 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079547 SCANS=126 125.023842 50.0 137.02388 4.0 161.024017 11.0 205.049683 2.0 245.044922 5.0 245.080887 5.0 273.039612 6.0 287.055634 11.0 289.071228 92.0 290.074615 5.0 299.055634 8.0 329.065826 2.0 339.086761 3.0 381.097321 4.0 407.076965 100.0 408.080414 8.0 425.087341 45.0 426.09082 4.0 451.103333 21.0 452.106323 2.0 559.124207 2.0 577.13501 18.0 578.137573 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079548 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin B3 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-AVFWISQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079548 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079548 SCANS=127 109.029442 12.0 121.029182 3.0 123.044861 8.0 125.024193 100.0 126.02742 2.0 137.024429 18.0 149.023926 4.0 151.039948 13.0 159.044846 2.0 161.024185 27.0 161.058487 5.0 162.030975 3.0 163.003403 2.0 163.039673 3.0 164.011093 4.0 165.019058 7.0 167.034683 2.0 175.039871 11.0 175.07402 2.0 177.018997 6.0 179.034714 7.0 187.039871 7.0 188.047287 3.0 201.055145 2.0 202.062866 2.0 203.034607 2.0 203.071289 12.0 205.014053 4.0 205.050415 12.0 215.034363 2.0 217.050186 3.0 221.081635 2.0 227.07103 2.0 229.050262 5.0 231.029724 2.0 243.029587 4.0 245.045425 5.0 245.081665 28.0 247.06076 2.0 255.029846 8.0 255.061264 2.0 256.037445 7.0 257.044952 3.0 269.045685 2.0 271.06076 2.0 273.040131 4.0 281.045349 6.0 283.024811 3.0 285.040619 5.0 289.071747 35.0 290.07486 2.0 297.040253 2.0 297.075226 2.0 339.087402 9.0 389.066589 2.0 407.077271 41.0 408.080597 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079549 PEPMASS=865.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin C1 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O INCHI=InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2 INCHIAUX=MOJZMWJRUKIQGL-XILRTYJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079549 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079549 SCANS=128 125.024551 9.0 161.024384 2.0 243.029907 2.0 245.045563 4.0 261.04007 2.0 287.056396 14.0 289.071838 7.0 299.055847 2.0 405.061249 2.0 407.077118 8.0 413.087921 8.0 423.072113 5.0 425.087677 10.0 449.087463 5.0 451.103455 6.0 533.108582 2.0 543.093506 3.0 561.102722 2.0 575.119385 23.0 576.122498 3.0 577.135315 27.0 578.138245 4.0 587.119019 4.0 695.140869 16.0 696.143494 3.0 713.151489 17.0 714.154053 3.0 739.166443 12.0 740.169067 2.0 847.18811 2.0 865.198669 100.0 866.202393 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079550 PEPMASS=865.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin C1 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O INCHI=InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2 INCHIAUX=MOJZMWJRUKIQGL-XILRTYJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079550 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079550 SCANS=129 125.024452 100.0 126.027718 2.0 137.024475 6.0 151.039963 4.0 161.024796 22.0 164.011475 2.0 165.019318 4.0 175.040024 4.0 177.019257 5.0 205.050095 2.0 217.050613 5.0 219.029907 3.0 243.030685 21.0 245.045929 14.0 245.080566 7.0 255.02977 3.0 261.040619 14.0 269.045746 3.0 273.040283 5.0 283.025116 2.0 285.040222 2.0 287.056305 47.0 288.059753 3.0 289.071869 62.0 290.074982 4.0 299.056091 7.0 315.086975 3.0 327.050629 2.0 329.066162 3.0 339.087341 3.0 341.066345 5.0 381.096985 5.0 383.077087 2.0 391.046814 2.0 395.077271 2.0 405.062134 9.0 407.077484 61.0 408.08078 6.0 413.087646 6.0 417.061371 2.0 423.072693 4.0 425.08783 13.0 435.071472 2.0 449.088013 8.0 451.103455 11.0 452.092834 2.0 525.08252 7.0 543.09375 6.0 559.124084 2.0 561.103394 2.0 569.108154 2.0 575.118652 2.0 577.134644 6.0 587.118835 2.0 695.140564 4.0 713.150146 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079551 PEPMASS=593.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O INCHI=InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 INCHIAUX=HGVVOUNEGQIPMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079551 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079551 SCANS=118 107.10183 2.0 112.525673 2.0 114.646004 2.0 114.705116 3.0 117.3722 3.0 123.046043 10.0 125.023972 100.0 125.072571 2.0 125.412239 2.0 125.468246 2.0 129.430664 2.0 130.82077 5.0 131.384323 5.0 131.668945 2.0 132.722427 2.0 136.404572 7.0 137.021072 11.0 141.022217 2.0 141.81337 2.0 144.451767 2.0 149.594345 2.0 150.954193 7.0 150.976135 4.0 151.041489 22.0 153.016296 9.0 154.900833 2.0 161.023117 6.0 163.00351 10.0 163.077393 2.0 163.111862 7.0 164.008041 11.0 165.01535 8.0 165.625885 2.0 167.032715 5.0 168.176666 2.0 169.695129 5.0 173.059448 6.0 175.007217 8.0 175.035522 3.0 175.26564 2.0 177.017654 16.0 181.507217 2.0 182.019882 2.0 185.720642 2.0 189.440155 4.0 190.025085 9.0 193.050446 14.0 193.29007 2.0 195.028015 15.0 195.435181 2.0 198.474884 2.0 199.381638 2.0 199.463837 2.0 200.878677 7.0 211.675797 2.0 223.777664 3.0 228.681168 2.0 228.931396 2.0 229.281265 6.0 230.578018 2.0 242.062317 5.0 242.114609 2.0 243.030533 10.0 244.023956 7.0 244.629166 2.0 244.683914 2.0 245.047745 22.0 245.211914 2.0 245.859024 2.0 246.807358 3.0 249.025833 2.0 253.234787 3.0 253.716675 2.0 256.733612 2.0 257.051849 5.0 257.079041 9.0 257.153015 4.0 260.209656 2.0 261.036072 2.0 264.921051 8.0 269.042236 16.0 271.017059 6.0 271.067413 2.0 272.880249 2.0 274.064697 2.0 279.941284 3.0 283.029877 2.0 283.057556 3.0 283.28009 7.0 284.739227 2.0 285.035095 50.0 286.042297 10.0 287.061066 17.0 287.477264 2.0 288.054474 11.0 288.935333 2.0 289.073059 47.0 289.40387 2.0 289.470276 3.0 290.073334 2.0 292.512543 3.0 293.072052 6.0 297.442352 4.0 299.946106 3.0 301.037384 9.0 302.039459 4.0 302.190674 4.0 304.049561 6.0 304.085205 2.0 304.603882 2.0 305.065948 30.0 306.065521 12.0 306.982819 2.0 307.001038 2.0 307.081177 6.0 307.263031 2.0 308.104065 4.0 312.06076 4.0 314.8797 2.0 316.022339 3.0 321.440826 2.0 321.916718 3.0 322.318787 8.0 322.991669 8.0 323.125366 8.0 325.00946 8.0 325.511383 2.0 326.051971 6.0 326.237152 3.0 326.960663 2.0 327.020386 4.0 327.050842 7.0 327.080383 2.0 328.05368 2.0 332.716125 2.0 332.974823 3.0 336.70282 2.0 341.099854 7.0 341.154602 8.0 344.759949 10.0 344.857727 2.0 347.065765 2.0 348.740021 3.0 349.643524 3.0 350.702576 2.0 354.015747 4.0 355.115936 6.0 360.839386 3.0 361.072845 5.0 361.906769 2.0 364.55072 10.0 365.858246 4.0 369.104858 3.0 369.139496 2.0 369.317535 3.0 375.984131 7.0 377.022125 2.0 380.188354 3.0 381.717804 3.0 385.732483 4.0 387.566437 5.0 388.865906 3.0 390.412567 2.0 393.097015 4.0 394.381836 3.0 395.06839 3.0 405.058014 5.0 406.483704 9.0 407.016357 6.0 407.0737 27.0 409.08905 7.0 411.071289 15.0 412.810822 3.0 413.424835 2.0 414.019104 3.0 416.062164 2.0 417.058014 8.0 419.947235 2.0 420.691833 4.0 422.252472 2.0 423.069031 50.0 423.41626 2.0 424.678375 2.0 424.78241 3.0 425.085968 7.0 435.067139 3.0 436.045044 2.0 440.062653 2.0 440.112152 6.0 440.377594 2.0 441.081177 16.0 441.580231 2.0 442.076965 2.0 444.061188 4.0 444.39032 2.0 446.040375 2.0 447.073517 12.0 448.066467 6.0 448.110382 4.0 449.086273 29.0 449.542572 2.0 449.728943 4.0 452.075653 4.0 454.08493 11.0 456.78125 2.0 457.307556 2.0 465.084167 4.0 467.098785 19.0 468.103577 9.0 470.078033 7.0 471.049438 3.0 471.096771 9.0 473.410828 4.0 480.859589 2.0 483.094208 2.0 493.16275 7.0 501.074005 6.0 502.408234 5.0 504.272339 2.0 507.574615 5.0 510.014832 6.0 513.07074 4.0 519.192261 2.0 521.135071 3.0 521.913574 2.0 523.670105 2.0 523.845154 2.0 531.496948 2.0 533.171326 2.0 533.213196 4.0 536.084778 2.0 539.101562 6.0 540.414917 3.0 544.309998 3.0 547.100891 2.0 547.193665 6.0 547.981628 3.0 548.670654 5.0 549.138672 2.0 550.01001 2.0 551.959351 3.0 554.683228 4.0 555.320312 5.0 555.439087 3.0 555.942505 4.0 557.099548 12.0 557.139648 8.0 557.386169 3.0 559.538269 4.0 560.085938 2.0 562.087341 2.0 569.06366 3.0 569.107849 2.0 571.000977 3.0 571.076172 6.0 572.239929 2.0 573.102356 3.0 573.421631 4.0 573.997009 4.0 574.104126 2.0 575.118042 62.0 576.11499 6.0 577.125427 5.0 578.12439 4.0 583.059937 8.0 585.010925 2.0 585.104614 6.0 589.036377 2.0 593.1297 52.0 593.250488 5.0 593.695129 2.0 593.738647 2.0 593.786011 2.0 593.906982 2.0 594.130676 15.0 594.79248 8.0 594.949707 2.0 595.017639 2.0 595.194702 2.0 597.053833 6.0 597.090576 3.0 597.640869 2.0 599.124573 5.0 601.139954 4.0 602.445557 3.0 604.360413 2.0 607.580078 3.0 608.879395 2.0 612.496338 2.0 613.074341 4.0 614.1073 3.0 615.110229 6.0 616.120789 6.0 621.374451 2.0 622.940979 3.0 626.443237 3.0 636.356873 4.0 650.680969 10.0 655.732544 5.0 659.382019 2.0 665.040527 4.0 667.08606 3.0 672.101074 2.0 684.56488 8.0 684.742188 3.0 691.104065 2.0 691.624268 3.0 692.553955 3.0 693.130554 3.0 694.018555 4.0 694.122131 5.0 694.350769 8.0 695.128601 8.0 696.129333 5.0 696.507996 2.0 697.144043 3.0 697.172974 4.0 698.148743 6.0 699.121094 3.0 706.049866 3.0 711.106018 2.0 712.197449 2.0 716.113647 2.0 718.515991 2.0 720.186157 7.0 724.395142 2.0 727.768616 3.0 733.05249 5.0 735.133423 4.0 738.159729 2.0 738.321045 3.0 740.221008 3.0 741.116455 3.0 748.08136 3.0 748.462463 2.0 749.110718 3.0 750.338623 2.0 750.983765 2.0 763.107422 2.0 773.129333 3.0 774.657593 2.0 775.099487 3.0 779.81311 7.0 791.704163 2.0 796.50531 3.0 803.161438 2.0 804.946167 3.0 810.182434 3.0 811.227173 2.0 815.866028 8.0 818.179993 2.0 828.124268 2.0 828.273682 3.0 828.795715 2.0 830.550354 2.0 832.1828 4.0 843.173279 4.0 846.020874 3.0 847.256348 6.0 852.08374 5.0 855.152832 4.0 856.163818 4.0 856.34613 2.0 861.145325 4.0 862.169006 3.0 865.319946 2.0 867.124084 2.0 867.349731 3.0 870.671509 3.0 871.185913 9.0 873.175049 5.0 875.345825 10.0 880.887939 2.0 882.65094 2.0 885.148071 2.0 885.839294 3.0 886.229492 10.0 886.900208 2.0 899.121216 6.0 900.854065 8.0 905.679932 5.0 912.989929 2.0 914.701416 2.0 915.323914 4.0 934.987854 8.0 940.93457 2.0 943.243896 4.0 943.677856 2.0 945.139771 2.0 946.061218 2.0 947.604187 5.0 952.116516 6.0 962.278442 2.0 965.03241 2.0 969.616394 5.0 971.774597 3.0 975.344666 3.0 975.4953 3.0 975.59021 2.0 998.11554 2.0 1016.195251 2.0 1024.512573 4.0 1030.694824 2.0 1033.995972 2.0 1040.648071 2.0 1042.653076 10.0 1043.200439 2.0 1045.462402 4.0 1051.18396 3.0 1060.265991 3.0 1060.84729 3.0 1061.059204 3.0 1073.143066 3.0 1087.23584 2.0 1088.210327 2.0 1088.516113 4.0 1103.030518 2.0 1109.460693 2.0 1123.318237 2.0 1136.350464 2.0 1143.996094 8.0 1149.71582 2.0 1153.120239 2.0 1156.494385 2.0 1157.762573 2.0 1201.838257 3.0 1208.53833 4.0 1211.51062 2.0 1211.666382 2.0 1214.210205 2.0 1219.717285 2.0 1229.669189 2.0 1267.522217 3.0 1267.694214 2.0 1273.335693 2.0 1283.329834 2.0 1309.829956 3.0 1320.081665 2.0 1320.422729 2.0 1330.007202 2.0 1338.586914 2.0 1345.5896 5.0 1355.422119 2.0 1362.890381 6.0 1365.051392 2.0 1365.831909 3.0 1372.486816 2.0 1382.857056 4.0 1389.160278 4.0 1405.462646 5.0 1413.308838 2.0 1414.600952 2.0 1455.262817 5.0 1459.002075 3.0 1466.502197 2.0 1492.677002 7.0 1498.403564 2.0 1508.286743 4.0 1512.743164 4.0 1531.598145 2.0 1534.253418 2.0 1541.233765 2.0 1550.303711 7.0 1558.13562 5.0 1562.783936 4.0 1580.089722 2.0 1585.609619 2.0 1594.19165 2.0 1594.582275 3.0 1594.914917 2.0 1601.182007 3.0 1606.453369 2.0 1608.103271 2.0 1613.490234 2.0 1618.945801 3.0 1620.384155 4.0 1625.312866 2.0 1632.793701 2.0 1644.063843 6.0 1650.340454 7.0 1666.856934 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079552 PEPMASS=593.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Procyanidin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O INCHI=InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 INCHIAUX=HGVVOUNEGQIPMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079552 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079552 SCANS=119 100.974342 2.0 104.882332 2.0 104.94532 3.0 105.900337 5.0 106.741989 2.0 107.014511 7.0 109.028313 18.0 109.147758 2.0 111.016434 4.0 116.44252 2.0 117.006638 2.0 120.084778 5.0 120.423988 2.0 121.029259 10.0 121.356819 2.0 122.036247 5.0 123.04734 5.0 123.88195 2.0 125.023483 100.0 125.065987 2.0 125.154671 2.0 125.180023 3.0 125.330711 2.0 126.027969 10.0 127.70327 2.0 128.022308 2.0 130.464462 3.0 131.114609 3.0 132.391174 4.0 133.027664 5.0 134.037384 7.0 136.012405 2.0 137.023163 15.0 138.029953 2.0 140.889679 4.0 142.020706 5.0 143.050644 6.0 147.878632 3.0 148.533417 2.0 149.023514 8.0 150.032883 2.0 150.527618 2.0 150.922974 2.0 151.003571 4.0 151.038956 36.0 152.607574 4.0 153.341537 2.0 155.962097 2.0 158.862656 5.0 159.520874 2.0 160.565598 8.0 161.023651 26.0 162.033524 5.0 162.220016 2.0 162.638596 2.0 162.999634 7.0 164.007629 13.0 164.419098 2.0 165.018448 5.0 166.889847 3.0 166.992813 3.0 167.031052 7.0 167.523651 3.0 171.798386 2.0 172.903641 3.0 174.062347 5.0 175.00354 2.0 175.038147 6.0 175.939819 3.0 176.042038 6.0 177.017059 13.0 177.057968 4.0 177.605637 2.0 178.748795 3.0 179.031906 7.0 179.647705 2.0 181.064865 2.0 182.647491 2.0 183.69014 2.0 183.724869 3.0 185.05986 5.0 189.059921 4.0 190.024567 3.0 191.029953 4.0 193.010086 3.0 193.047348 2.0 195.000366 2.0 197.041687 7.0 198.00209 2.0 199.690216 4.0 201.050156 3.0 201.180374 2.0 201.693451 2.0 202.064194 3.0 203.077332 3.0 205.012772 5.0 205.046204 4.0 206.017303 3.0 206.04895 4.0 210.282333 3.0 213.055771 6.0 215.031494 3.0 216.401596 5.0 217.047363 6.0 217.481689 2.0 218.015976 3.0 219.060745 2.0 220.290833 4.0 220.754089 2.0 221.044388 5.0 222.063293 5.0 222.115814 2.0 225.068024 6.0 227.016647 6.0 227.951416 2.0 229.050964 3.0 230.058212 4.0 231.030396 4.0 231.064743 3.0 233.045212 3.0 239.072281 2.0 239.876419 3.0 241.046753 5.0 241.067337 5.0 243.027832 27.0 243.379425 4.0 245.042557 8.0 245.082977 13.0 246.013885 5.0 246.080124 7.0 247.059708 7.0 252.617645 2.0 254.992477 2.0 255.055725 5.0 257.043457 5.0 258.183044 2.0 259.015503 2.0 259.063904 2.0 260.021698 6.0 260.062225 6.0 261.026398 3.0 261.07077 6.0 261.975342 2.0 265.046509 6.0 267.020721 2.0 267.065796 4.0 269.045898 15.0 271.066986 2.0 272.031982 5.0 273.029572 4.0 275.056152 5.0 276.03653 3.0 279.02771 5.0 281.039398 3.0 283.029724 5.0 283.807526 4.0 284.08136 3.0 285.039978 37.0 286.040619 6.0 286.454773 2.0 287.054382 2.0 287.652618 4.0 288.017639 4.0 289.069916 28.0 289.363647 2.0 289.878632 2.0 291.14621 5.0 293.602631 4.0 294.11438 5.0 295.056366 2.0 295.830048 2.0 297.039917 3.0 299.054321 9.0 299.540833 2.0 301.030487 4.0 303.902008 3.0 306.049255 5.0 306.924011 4.0 307.020386 6.0 307.061523 6.0 307.134705 3.0 307.239624 2.0 308.782227 2.0 309.035278 5.0 309.082428 3.0 311.034424 4.0 311.09729 4.0 312.504669 8.0 312.930725 5.0 315.045959 3.0 316.052185 2.0 319.052277 3.0 319.179382 3.0 322.023499 6.0 323.05661 3.0 324.027252 2.0 324.608795 2.0 327.016052 2.0 327.051147 5.0 328.043182 2.0 329.594788 2.0 331.258545 3.0 331.309723 6.0 336.021271 2.0 342.028473 2.0 349.284973 3.0 351.045319 5.0 351.668243 3.0 352.834564 2.0 353.065948 4.0 353.10199 4.0 357.060974 4.0 357.778564 2.0 363.083984 3.0 365.067352 2.0 366.642853 2.0 370.042755 4.0 371.184113 3.0 377.08252 2.0 379.069458 2.0 380.163635 2.0 381.098328 7.0 384.075745 5.0 387.048889 13.0 389.056152 2.0 389.084747 3.0 393.545319 7.0 399.054169 3.0 405.06134 5.0 405.15329 3.0 407.074249 22.0 407.193481 3.0 409.096161 4.0 409.467926 2.0 411.069427 2.0 412.077789 2.0 415.41333 2.0 421.089294 6.0 423.074219 10.0 426.270111 5.0 426.635834 3.0 427.081085 2.0 428.544403 2.0 429.071228 2.0 431.43988 2.0 433.259827 3.0 435.072327 5.0 436.795715 9.0 437.178711 4.0 437.394653 2.0 439.910522 5.0 441.042664 5.0 441.091339 6.0 443.089691 3.0 444.103851 2.0 449.091919 5.0 450.068329 6.0 452.067688 3.0 453.501709 2.0 458.143036 5.0 462.097443 3.0 463.394501 2.0 469.839691 2.0 471.106628 5.0 473.103973 2.0 479.603882 2.0 481.999542 2.0 483.029144 2.0 486.390198 3.0 486.872803 2.0 489.259338 2.0 491.91217 2.0 495.102692 3.0 496.043427 2.0 498.105621 4.0 510.873566 2.0 512.501831 4.0 513.079651 3.0 514.111145 3.0 515.089478 2.0 530.022583 2.0 530.082458 5.0 531.247559 4.0 534.98822 2.0 539.093628 6.0 540.102112 2.0 542.606812 2.0 542.736389 2.0 544.741394 2.0 564.049805 4.0 569.879272 4.0 575.504761 2.0 576.630676 7.0 593.507996 2.0 606.497314 8.0 616.502869 3.0 631.450012 2.0 633.133301 3.0 654.434204 3.0 661.603455 2.0 683.903625 2.0 694.300293 2.0 694.439331 2.0 695.379272 3.0 703.247925 2.0 707.01886 2.0 721.086731 3.0 738.697388 4.0 769.843994 2.0 770.916199 2.0 771.881348 2.0 772.319885 4.0 793.577576 3.0 802.649719 2.0 813.957825 2.0 819.965332 2.0 832.223511 6.0 833.873962 2.0 834.770569 2.0 840.416504 3.0 844.644348 2.0 855.128113 2.0 862.178101 2.0 868.093933 2.0 868.906677 2.0 869.076416 2.0 871.777832 2.0 898.761169 2.0 942.268677 4.0 954.977356 2.0 962.023132 7.0 975.295593 2.0 985.34314 2.0 987.300659 4.0 988.051941 2.0 995.734619 2.0 1005.229553 2.0 1006.644836 6.0 1019.869751 6.0 1028.590698 4.0 1035.450928 5.0 1052.726318 3.0 1061.207275 5.0 1067.375854 3.0 1093.47876 2.0 1100.543945 2.0 1100.736572 2.0 1123.870361 2.0 1150.103882 2.0 1150.267334 3.0 1164.237061 2.0 1169.260254 7.0 1174.28479 8.0 1182.794312 3.0 1211.621338 2.0 1211.713501 5.0 1217.828369 7.0 1228.717285 2.0 1241.242432 2.0 1252.985962 2.0 1271.621216 3.0 1274.268799 2.0 1296.880981 5.0 1322.846069 4.0 1344.203613 2.0 1347.18811 3.0 1356.56604 2.0 1380.091309 9.0 1393.151489 2.0 1398.336548 9.0 1405.440063 6.0 1409.237183 3.0 1423.300903 5.0 1426.92981 2.0 1429.766113 3.0 1480.110107 3.0 1488.605225 2.0 1505.253174 4.0 1517.623657 2.0 1521.953857 5.0 1531.041504 2.0 1535.935059 4.0 1536.88501 2.0 1554.624512 2.0 1580.726196 3.0 1585.857422 2.0 1589.588013 2.0 1590.602173 3.0 1600.764404 2.0 1626.165771 2.0 1629.251709 2.0 1630.213379 2.0 1663.195068 4.0 1668.760132 2.0 1673.706665 2.0 1674.225708 2.0 1675.187378 2.0 1695.966064 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079553 PEPMASS=625.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercetin 3-O-sophoroside 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O INCHI=InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 INCHIAUX=RDUAJIJVNHKTQC-IROKYFGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079553 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079553 SCANS=131 150.994919 2.0 178.989685 2.0 255.020966 4.0 271.016052 11.0 299.010864 2.0 300.019592 100.0 301.024963 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079554 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercetin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079554 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079554 SCANS=130 107.01368 90.0 108.021568 11.0 109.02948 13.0 117.034409 2.0 119.013687 2.0 120.021347 2.0 121.02932 100.0 124.01635 4.0 125.024773 2.0 133.029465 4.0 135.008499 2.0 135.045197 3.0 136.016129 2.0 137.024246 2.0 145.029419 3.0 147.008438 2.0 148.016083 2.0 149.024323 9.0 151.003494 63.0 158.036972 2.0 159.045166 6.0 161.024307 8.0 162.032059 2.0 163.003403 4.0 163.039642 2.0 164.011246 6.0 175.03981 2.0 177.05545 2.0 178.998474 2.0 183.044861 3.0 187.039795 3.0 199.039673 3.0 201.055405 2.0 211.039825 3.0 227.034836 4.0 243.029541 3.0 245.045609 2.0 255.029617 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079555 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercetin-3-galactoside 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079555 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079555 SCANS=134 107.01535 2.0 121.031059 2.0 151.005356 13.0 163.005447 3.0 179.000626 5.0 227.036819 3.0 243.032089 11.0 245.047546 2.0 254.023987 3.0 255.031921 37.0 256.036285 2.0 271.027252 80.0 272.033112 5.0 283.026764 2.0 300.030304 100.0 301.036682 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079556 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercetin-3-glucoside 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-] INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-M PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079556 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079556 SCANS=135 151.003967 2.0 178.998764 2.0 255.030334 2.0 271.025146 4.0 300.028595 100.0 301.036041 71.0 302.039276 3.0 463.089355 71.0 464.092712 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079557 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercetin-3-glucoside 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-] INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-M PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079557 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079557 SCANS=136 107.013039 2.0 121.028641 2.0 151.002655 13.0 163.002884 3.0 178.997955 5.0 211.039261 2.0 227.034119 3.0 243.029526 10.0 245.044662 2.0 254.0215 3.0 255.029221 38.0 256.033508 2.0 271.024414 81.0 272.030304 5.0 273.039612 2.0 283.023865 2.0 300.027435 100.0 301.034271 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079558 PEPMASS=477.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercetin-3-O-glucuronide 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O INCHI=InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079558 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079558 SCANS=132 113.024193 2.0 151.003555 3.0 178.998474 3.0 301.036865 100.0 302.038757 6.0 477.067291 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079559 PEPMASS=477.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercetin-3-O-glucuronide 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O INCHI=InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079559 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079559 SCANS=133 107.014107 12.0 109.029633 7.0 121.029472 19.0 135.008698 2.0 149.024429 3.0 151.003815 100.0 152.007706 2.0 159.045227 2.0 163.004013 13.0 163.03804 2.0 164.011047 2.0 178.998627 44.0 183.044922 2.0 187.040176 2.0 190.998734 2.0 193.014084 2.0 201.055634 3.0 211.040283 7.0 227.034958 4.0 229.050766 6.0 239.035156 3.0 245.045883 11.0 255.030029 17.0 256.036499 2.0 257.045288 2.0 271.024536 2.0 273.040833 10.0 283.024994 9.0 300.027679 2.0 301.035828 86.0 302.039032 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079560 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercitrin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079560 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079560 SCANS=137 151.003677 2.0 178.998535 2.0 255.029724 2.0 271.024658 4.0 300.028046 100.0 301.035736 98.0 302.039124 4.0 447.093414 53.0 448.096924 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079561 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quercitrin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079561 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079561 SCANS=138 107.013947 4.0 108.021568 2.0 109.029587 4.0 121.029572 5.0 135.008759 2.0 148.016525 2.0 151.003738 27.0 163.003952 7.0 178.998962 10.0 211.040146 3.0 226.027115 2.0 227.034958 5.0 229.050644 2.0 243.030197 15.0 245.045837 5.0 254.022064 4.0 255.03009 51.0 256.03476 3.0 271.025238 100.0 272.031097 6.0 273.040375 3.0 283.024658 4.0 299.019562 2.0 300.027985 88.0 301.035248 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079562 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quinic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(C(CC1(C(=O)O)O)O)O)O INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079562 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079562 SCANS=139 109.02932 8.0 111.045174 8.0 127.039719 17.0 137.024216 2.0 171.029694 4.0 173.045456 4.0 191.056305 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079563 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Quinic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1C(C(C(CC1(C(=O)O)O)O)O)O INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079563 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079563 SCANS=140 108.02211 100.0 109.03006 65.0 111.045547 3.0 127.040321 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079564 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Rutin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079564 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079564 SCANS=141 300.028046 14.0 301.035736 13.0 609.150024 100.0 610.151123 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079565 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Rutin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079565 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079565 SCANS=142 151.003967 4.0 178.998886 3.0 255.030487 5.0 271.024963 11.0 272.031555 2.0 300.029358 100.0 301.035492 43.0 302.039032 2.0 609.146667 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079567 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Saponarin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079567 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079567 SCANS=144 297.040131 2.0 311.055847 6.0 431.098511 5.0 473.108582 2.0 593.15332 100.0 593.206116 4.0 594.154602 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079568 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Saponarin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079568 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079568 SCANS=145 268.020782 2.0 269.027954 6.0 281.027985 3.0 282.036133 25.0 282.047211 2.0 283.043915 18.0 283.055145 2.0 293.028351 3.0 297.023499 54.0 297.033783 4.0 297.059998 2.0 309.023315 2.0 310.031494 3.0 311.039337 100.0 311.076355 4.0 323.039062 4.0 341.049957 15.0 353.050537 2.0 413.070709 2.0 430.075195 2.0 431.082672 12.0 431.096649 2.0 473.093933 9.0 593.139465 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079569 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Saponarin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079569 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079569 SCANS=146 77.03978 2.0 93.034523 2.0 117.034607 13.0 135.045258 2.0 149.024307 5.0 159.045197 3.0 161.024536 7.0 163.004166 2.0 163.040466 4.0 165.01918 2.0 175.004044 3.0 177.019424 8.0 178.998825 8.0 191.036026 4.0 193.014267 2.0 197.060577 2.0 203.034882 2.0 225.056107 2.0 227.035446 2.0 239.071503 3.0 253.051163 5.0 268.037994 9.0 269.045776 21.0 269.057098 2.0 281.046082 19.0 281.057831 2.0 282.053741 43.0 282.065094 5.0 283.061768 73.0 283.072937 6.0 293.0466 7.0 295.025146 21.0 295.037415 2.0 295.06192 5.0 297.041199 100.0 297.078156 4.0 309.04071 6.0 310.049591 4.0 311.056732 39.0 311.069031 4.0 323.055878 5.0 341.067169 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079570 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Saponarin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079570 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079570 SCANS=147 63.02375 4.0 65.00293 15.0 67.018623 3.0 68.997864 4.0 77.03936 13.0 79.018539 8.0 83.013718 4.0 89.002876 5.0 89.039009 2.0 91.01873 6.0 92.026489 2.0 92.99839 2.0 93.034477 13.0 97.028839 2.0 103.018333 2.0 105.034149 4.0 107.013741 7.0 109.029228 2.0 111.008774 3.0 117.034554 100.0 117.042221 6.0 119.013298 3.0 119.049789 6.0 120.021988 2.0 121.029419 14.0 121.037064 2.0 125.024094 3.0 130.042038 2.0 131.013687 6.0 133.029404 5.0 134.036804 2.0 135.008926 11.0 135.045425 11.0 136.016556 4.0 137.023346 2.0 145.029175 3.0 148.016556 4.0 149.024124 22.0 149.033218 2.0 151.003693 8.0 155.050659 2.0 157.06665 2.0 158.038406 2.0 159.044983 12.0 161.024323 26.0 161.03389 3.0 163.003723 15.0 163.01268 2.0 163.040192 11.0 164.011627 2.0 165.019592 5.0 167.050171 3.0 169.066254 3.0 171.044464 2.0 173.024353 2.0 173.061172 2.0 175.003769 26.0 175.012985 3.0 175.040085 2.0 176.982986 11.0 177.019073 24.0 177.028397 2.0 178.998581 56.0 179.007309 6.0 180.057312 2.0 181.066269 4.0 182.038651 2.0 183.044815 8.0 185.023911 7.0 185.029037 2.0 185.059708 4.0 190.999847 2.0 191.03476 4.0 193.014694 4.0 195.045624 5.0 196.053284 4.0 197.060318 6.0 199.041916 2.0 201.055603 5.0 203.034393 2.0 209.060364 5.0 210.067337 2.0 211.039185 7.0 211.076004 3.0 213.055664 4.0 215.07132 3.0 221.060471 2.0 223.039688 8.0 224.048233 4.0 225.055145 17.0 225.066025 2.0 226.063614 3.0 227.034897 9.0 229.050095 2.0 237.055405 6.0 238.063477 3.0 239.035324 5.0 239.071243 4.0 240.043503 2.0 241.049896 3.0 251.034714 7.0 252.042847 2.0 253.014328 2.0 253.050751 16.0 253.062332 2.0 254.057663 3.0 267.029907 4.0 268.03714 13.0 269.045349 29.0 269.056793 3.0 281.045776 40.0 281.058044 4.0 282.053223 23.0 282.065338 2.0 283.060822 42.0 283.072632 4.0 293.04541 9.0 295.024719 44.0 295.034882 4.0 295.061493 7.0 297.040619 43.0 297.052734 5.0 308.032562 2.0 309.040314 3.0 311.057068 4.0 323.057129 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079571 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Scopoletin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079571 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079571 SCANS=148 104.027351 94.0 120.021828 20.0 148.017426 74.0 148.045074 3.0 176.01268 100.0 176.04213 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079572 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Scopoletin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079572 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079572 SCANS=149 92.026558 17.0 104.026802 100.0 104.033058 6.0 119.013771 4.0 120.021698 33.0 120.0298 2.0 148.016846 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079573 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Scopoletin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079573 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079573 SCANS=150 50.015598 72.0 50.020859 6.0 51.02319 35.0 51.028019 3.0 62.014919 20.0 62.020939 3.0 63.023331 40.0 63.02866 2.0 63.99435 2.0 64.031807 9.0 64.03746 2.0 65.002769 100.0 65.008827 9.0 65.021202 2.0 66.010834 12.0 67.018661 4.0 68.997566 67.0 69.003059 7.0 71.333252 2.0 73.00766 20.0 75.024132 8.0 77.002159 2.0 78.010757 16.0 78.017677 3.0 79.018303 5.0 89.00193 3.0 91.018593 53.0 91.023064 3.0 91.026802 4.0 92.025803 56.0 92.033096 7.0 103.019127 3.0 104.02626 58.0 104.034592 6.0 119.012871 35.0 119.018837 2.0 120.021133 8.0 147.010254 9.0 181.310501 3.0 281.054962 2.0 413.84259 2.0 472.44397 2.0 601.719849 2.0 638.182312 2.0 714.963684 2.0 809.014709 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079574 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Scopoletin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079574 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079574 SCANS=151 50.003132 3.0 50.015659 57.0 50.021069 4.0 50.452648 2.0 51.023529 33.0 51.028339 4.0 51.994701 2.0 53.002609 7.0 61.00761 9.0 62.01646 5.0 63.023392 34.0 63.028889 2.0 63.994881 3.0 64.031532 3.0 65.002632 100.0 65.008018 8.0 65.019409 2.0 66.011009 7.0 67.018501 6.0 68.997627 53.0 69.003479 5.0 71.014313 4.0 71.999969 3.0 73.007568 28.0 73.014023 3.0 74.016289 4.0 75.023033 3.0 78.011429 4.0 79.01767 6.0 79.021782 2.0 89.001877 3.0 91.018707 9.0 91.028419 2.0 119.014442 5.0 145.557022 2.0 265.527496 2.0 316.119263 4.0 316.131683 2.0 365.126007 3.0 377.735748 2.0 410.862701 2.0 477.060486 3.0 545.298523 3.0 583.252197 4.0 625.383789 2.0 634.035706 2.0 656.306274 2.0 686.720276 2.0 752.876648 2.0 775.621765 2.0 859.330139 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079575 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Sinapic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079575 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079575 SCANS=152 93.0345 14.0 121.029678 24.0 135.045303 12.0 149.024933 75.0 149.053177 3.0 163.040344 23.0 164.048325 47.0 164.077881 2.0 165.019516 12.0 179.071274 2.0 193.015106 100.0 193.046997 4.0 207.030212 2.0 208.038147 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079576 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Sinapic acid 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079576 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079576 SCANS=153 53.003071 3.0 65.003189 5.0 93.035141 100.0 93.057251 3.0 121.0299 36.0 134.037476 2.0 135.045334 5.0 148.016724 4.0 149.024506 5.0 165.019455 2.0 193.014359 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079577 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Sucrose 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079577 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079577 SCANS=154 101.024529 100.0 113.024307 78.0 119.034882 75.0 125.02449 2.0 131.034653 13.0 143.034683 14.0 149.045456 5.0 161.045135 12.0 179.055634 17.0 341.108459 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079578 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Sucrose 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079578 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079578 SCANS=155 101.024002 100.0 111.008118 3.0 113.023956 69.0 119.034142 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079579 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Tamarixetin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079579 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079579 SCANS=156 107.013939 2.0 151.004013 7.0 164.011719 2.0 271.024994 2.0 300.029602 100.0 300.118134 3.0 315.051575 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079580 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Tamarixetin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079580 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079580 SCANS=157 63.023949 100.0 63.029202 5.0 65.00322 44.0 65.008888 3.0 80.026802 2.0 83.013878 48.0 83.020416 3.0 91.018799 4.0 92.027229 2.0 94.00592 8.0 95.013847 3.0 96.021873 2.0 107.013969 62.0 107.0214 4.0 108.021812 52.0 108.029221 4.0 109.029861 2.0 117.03466 2.0 119.013603 2.0 120.021721 13.0 122.000923 6.0 124.0168 5.0 135.008804 9.0 136.016953 15.0 143.050858 2.0 145.029678 2.0 146.037323 2.0 148.016953 40.0 148.024857 3.0 149.996185 4.0 151.003952 44.0 151.012543 3.0 152.011505 4.0 159.044983 3.0 161.024719 2.0 163.004013 33.0 163.012756 2.0 164.011795 26.0 164.020752 2.0 171.045471 4.0 172.052963 3.0 173.024643 2.0 174.032349 4.0 175.039841 2.0 182.037842 2.0 183.045517 10.0 185.024719 2.0 187.040527 5.0 188.048004 2.0 189.019653 4.0 198.032486 2.0 199.040344 8.0 200.048294 2.0 201.019775 3.0 202.027206 2.0 203.035217 2.0 211.040283 6.0 215.035355 10.0 216.043182 5.0 226.027695 3.0 227.035355 18.0 227.045456 2.0 229.01413 2.0 243.03035 18.0 243.040817 2.0 244.037888 2.0 255.030258 25.0 255.040726 2.0 271.025116 31.0 271.035767 3.0 283.025146 14.0 299.020294 5.0 300.027832 11.0 300.040161 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079581 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Tamarixetin 60eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079581 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079581 SCANS=158 51.024071 5.0 63.024021 100.0 63.029652 5.0 65.003304 87.0 65.008873 6.0 67.018929 2.0 68.998131 3.0 79.018898 3.0 80.026772 2.0 83.014 22.0 89.003731 2.0 91.019142 7.0 93.034576 3.0 94.005951 3.0 95.013924 9.0 101.040062 2.0 105.034607 2.0 107.01403 12.0 108.021767 43.0 108.029213 4.0 109.029617 5.0 117.034752 10.0 119.013748 5.0 120.021851 6.0 129.034897 2.0 132.021835 2.0 133.029663 7.0 135.008957 9.0 141.034927 3.0 143.050858 5.0 145.029755 6.0 146.037491 2.0 147.008881 3.0 148.017029 10.0 153.034927 2.0 154.042694 2.0 155.050644 3.0 157.030258 3.0 159.045273 4.0 161.024445 2.0 163.003967 21.0 163.013153 2.0 169.029587 2.0 171.04509 8.0 173.024948 3.0 174.032822 2.0 182.037781 4.0 183.045364 8.0 185.024307 2.0 187.040298 6.0 189.020035 2.0 197.024658 2.0 198.03302 3.0 199.040237 6.0 201.019821 3.0 215.035828 3.0 226.02739 2.0 227.035141 3.0 243.030411 3.0 255.030075 3.0 271.02533 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079582 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Tamarixetin 80eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079582 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079582 SCANS=159 51.023899 7.0 63.023972 60.0 63.02956 4.0 65.003304 100.0 65.008911 6.0 67.018791 4.0 68.998016 6.0 79.01918 3.0 83.01384 5.0 89.039787 4.0 91.018929 8.0 92.026978 2.0 93.034897 4.0 95.013992 7.0 101.040321 3.0 107.013893 3.0 108.021858 16.0 108.029388 2.0 109.029694 5.0 115.055382 2.0 117.034813 9.0 119.013939 5.0 129.034653 2.0 132.021805 3.0 133.029846 4.0 135.008759 4.0 141.034805 3.0 143.050385 3.0 145.029816 4.0 147.009079 2.0 163.004105 2.0 169.029922 2.0 197.024826 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079583 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Trilobatin 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2 INCHIAUX=GSTCPEBQYSOEHV-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079583 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079583 SCANS=160 167.034058 20.0 191.034042 4.0 209.044571 4.0 273.076202 100.0 274.079254 4.0 297.076111 16.0 315.086823 6.0 327.086273 2.0 435.128601 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079584 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Trilobatin 40eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2 INCHIAUX=GSTCPEBQYSOEHV-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079584 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079584 SCANS=161 119.049828 15.0 123.04464 33.0 125.024048 11.0 135.044327 2.0 149.023697 2.0 151.00293 2.0 167.03447 100.0 168.03775 2.0 179.034454 6.0 181.049973 3.0 189.055023 3.0 191.034256 6.0 209.044876 3.0 229.086426 2.0 273.076874 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079587 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Vanillic acid 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=C(C=CC(=C1)C(=O)O)O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079587 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079587 SCANS=164 108.021843 100.0 123.04467 2.0 152.011551 46.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079589 PEPMASS=153.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PHENOLICSDB NAME=Vanillyl alcohol 20eV [M-H]- PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8475 SMILES=COC1=C(C=CC(=C1)CO)O INCHI=InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 INCHIAUX=ZENOXNGFMSCLLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079589 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079589 SCANS=166 105.034492 13.0 106.04213 3.0 107.01281 2.0 107.050018 8.0 108.021317 15.0 109.029266 25.0 120.021828 100.0 121.02935 7.0 134.037231 5.0 135.044983 19.0 138.031967 22.0 151.002777 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079590 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=(-)-Epicatechin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079590 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079590 SCANS=1 119.049042 3.0 123.044052 49.0 139.038834 100.0 147.044128 19.0 151.038712 2.0 161.059433 7.0 163.03862 2.0 165.054306 9.0 179.070007 4.0 189.054199 2.0 207.064926 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079591 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=(-)-Epicatechin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079591 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079591 SCANS=2 105.03331 4.0 105.069656 3.0 107.048912 2.0 111.043968 11.0 115.054153 8.0 119.049171 16.0 123.043877 100.0 131.049072 2.0 133.064484 3.0 137.023285 3.0 139.038773 62.0 143.048828 7.0 147.043854 20.0 161.059174 8.0 163.038818 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079593 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=(E)-Cinnamic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC=C(C=C1)C=CC(=O)O INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079593 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079593 SCANS=4 101.037491 2.0 102.045937 22.0 103.053963 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079594 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=2-3-Dihydroxybenzoic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079594 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079594 SCANS=7 107.012543 14.0 109.028419 31.0 137.023148 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079595 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=2-3-Dihydroxybenzoic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079595 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079595 SCANS=8 107.012383 100.0 108.019753 8.0 109.027718 32.0 118.919197 3.0 121.063881 2.0 137.023407 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079597 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=2-5-Dihydroxybenzoic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079597 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079597 SCANS=10 108.020126 100.0 109.027832 88.0 110.036819 17.0 137.022934 15.0 178.451614 3.0 662.445374 3.0 740.620117 2.0 906.430298 3.0 1664.046509 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079598 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=2-6-Dihydroxybenzoic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079598 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079598 SCANS=11 107.012627 3.0 109.028236 5.0 137.023026 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079599 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=2-6-Dihydroxybenzoic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C(=C1)O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079599 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079599 SCANS=12 107.012512 100.0 108.01899 2.0 109.028061 25.0 119.012527 3.0 137.022903 76.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079600 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=2,4,6-Trihydroxybenzaldehyde 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=CC(=C(C(=C1)OC)C=O)OC INCHI=InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3 INCHIAUX=CRBZVDLXAIFERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079600 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079600 SCANS=5 109.028717 61.0 127.039177 61.0 137.022797 5.0 153.018219 44.0 155.033691 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079601 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=2,4,6-Trihydroxybenzaldehyde 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=CC(=C(C(=C1)OC)C=O)OC INCHI=InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3 INCHIAUX=CRBZVDLXAIFERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079601 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079601 SCANS=6 107.012711 8.0 108.020683 24.0 109.027946 84.0 110.03672 6.0 111.007187 6.0 125.0215 5.0 126.030891 10.0 127.038597 22.0 137.02092 2.0 153.017441 100.0 155.031097 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079602 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-4-Dihydroxybenzoic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079602 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079602 SCANS=13 107.012749 7.0 109.028427 93.0 110.036148 7.0 111.044022 19.0 137.023087 100.0 155.034943 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079603 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-4-Dihydroxybenzoic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079603 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079603 SCANS=14 107.01268 45.0 108.025124 2.0 109.028427 67.0 110.036293 100.0 137.022873 11.0 1260.547119 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079604 PEPMASS=123.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-Hydroxybenzaldehyde 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC(=C1)O)C=O INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079604 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079604 SCANS=15 101.18454 2.0 102.925102 20.0 104.10067 4.0 105.065376 20.0 106.026199 15.0 106.916832 15.0 107.074448 7.0 107.896912 4.0 108.064659 19.0 115.959488 11.0 117.822121 3.0 118.91893 9.0 121.028862 35.0 121.801468 9.0 122.036392 5.0 122.056213 21.0 122.094109 13.0 122.117569 2.0 122.962242 5.0 123.050392 60.0 123.086197 100.0 123.150009 2.0 123.212021 5.0 124.332733 2.0 126.45575 4.0 127.24572 2.0 134.131622 2.0 135.877167 2.0 142.096024 2.0 142.88298 19.0 142.914017 2.0 144.812561 3.0 147.67601 4.0 148.840408 5.0 149.703323 2.0 163.892944 3.0 167.273605 2.0 167.936264 4.0 168.620895 5.0 171.185364 4.0 183.059357 2.0 185.832367 2.0 186.924393 2.0 195.356537 2.0 204.753006 11.0 205.041718 4.0 206.950394 6.0 208.480331 2.0 214.701172 3.0 218.719757 2.0 222.952774 8.0 224.064682 2.0 224.567886 5.0 226.622787 2.0 227.190521 2.0 231.952789 4.0 237.390045 2.0 238.482956 2.0 244.059525 3.0 252.618942 2.0 256.552673 2.0 256.987305 2.0 262.710846 5.0 263.667847 3.0 264.229065 3.0 266.302185 4.0 268.007385 2.0 276.392548 2.0 280.480286 5.0 280.85379 4.0 283.400391 2.0 288.444916 3.0 299.908142 5.0 300.565948 4.0 301.983185 7.0 304.262543 5.0 306.185669 2.0 312.126648 2.0 314.289062 3.0 324.538116 6.0 326.049988 5.0 338.515137 2.0 341.987823 2.0 344.480927 4.0 346.322815 4.0 347.871246 2.0 351.512665 8.0 352.738831 2.0 362.826416 7.0 370.305481 2.0 371.854248 9.0 371.894379 2.0 378.33316 2.0 387.065094 3.0 392.045868 4.0 397.766113 2.0 408.652191 2.0 415.641357 2.0 415.903717 2.0 424.930969 3.0 431.560272 4.0 436.64267 2.0 443.179901 2.0 444.068054 12.0 445.144043 3.0 448.956329 11.0 457.819305 4.0 462.874725 3.0 464.904877 2.0 470.349579 4.0 471.850525 4.0 477.108032 4.0 479.381775 2.0 485.254852 5.0 485.408203 3.0 486.343506 6.0 490.169891 2.0 498.613434 2.0 507.381653 4.0 507.530457 6.0 508.575653 2.0 510.454834 3.0 512.172852 6.0 512.694458 5.0 526.38501 5.0 526.414001 2.0 537.711975 6.0 557.829895 2.0 560.023865 3.0 562.07605 4.0 569.79541 10.0 570.458801 4.0 585.853943 7.0 594.172424 3.0 595.088196 3.0 601.588318 8.0 603.601746 3.0 603.687195 2.0 604.58252 4.0 609.495911 3.0 622.578735 2.0 623.516357 2.0 626.063843 3.0 629.679565 3.0 642.049194 2.0 662.085571 5.0 666.782959 4.0 676.192932 3.0 683.864746 2.0 689.269287 6.0 701.295959 2.0 702.433533 2.0 703.577454 5.0 710.139221 8.0 711.221191 3.0 718.767639 5.0 726.967224 4.0 732.403748 4.0 742.221802 4.0 743.605225 5.0 750.724121 2.0 751.945007 2.0 755.502197 2.0 772.239075 2.0 778.669189 4.0 791.93219 2.0 795.40033 2.0 795.56665 9.0 801.221313 6.0 811.680664 2.0 820.013 3.0 822.392883 7.0 837.417969 2.0 846.883911 5.0 857.302124 3.0 872.526794 5.0 894.058411 7.0 900.533875 9.0 904.485413 6.0 909.847107 2.0 914.262634 5.0 916.012146 2.0 919.912048 5.0 923.521973 3.0 930.051575 2.0 935.317627 2.0 948.33197 6.0 949.209961 4.0 952.738037 2.0 958.618469 4.0 969.361572 2.0 972.419861 2.0 983.205139 8.0 996.338013 5.0 1003.575684 2.0 1004.692688 4.0 1008.896729 4.0 1010.123657 3.0 1013.574463 3.0 1014.981018 3.0 1022.673279 3.0 1030.160034 2.0 1030.606689 4.0 1033.138306 6.0 1034.029297 3.0 1037.864868 4.0 1047.25293 7.0 1049.68335 2.0 1057.592529 2.0 1063.749146 3.0 1075.699341 9.0 1105.644653 3.0 1116.664307 3.0 1119.015137 2.0 1127.660645 2.0 1132.149902 3.0 1136.657227 4.0 1148.647461 5.0 1166.197998 5.0 1179.307129 3.0 1186.582031 4.0 1192.671631 3.0 1206.348999 3.0 1209.240723 6.0 1215.039795 2.0 1260.89502 4.0 1264.594849 3.0 1272.880493 4.0 1278.023438 6.0 1286.214966 2.0 1327.064819 3.0 1340.340088 4.0 1349.775391 4.0 1375.375977 2.0 1381.979004 3.0 1384.655518 5.0 1388.844849 2.0 1391.925903 2.0 1392.787354 2.0 1393.070557 2.0 1401.217407 7.0 1421.369873 4.0 1439.717041 5.0 1471.758911 3.0 1493.128052 3.0 1493.597656 2.0 1523.232056 3.0 1542.905762 2.0 1548.4646 2.0 1573.55896 4.0 1581.044189 2.0 1651.34729 7.0 1655.444092 2.0 1655.818237 2.0 1677.266357 3.0 1679.857178 3.0 1698.081055 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079605 PEPMASS=123.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-Hydroxybenzaldehyde 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC(=C1)O)C=O INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079605 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079605 SCANS=16 102.92411 41.0 102.937691 26.0 103.140472 27.0 103.721451 21.0 107.064507 100.0 107.107239 3.0 108.261238 9.0 110.417328 22.0 110.513412 4.0 112.263977 8.0 121.764137 7.0 123.054169 43.0 123.083672 3.0 125.004929 2.0 126.547958 7.0 146.170532 5.0 149.018097 4.0 153.400436 4.0 164.589584 9.0 165.501083 15.0 168.033752 4.0 172.209198 16.0 172.2388 3.0 181.121933 11.0 198.975906 14.0 205.121277 4.0 206.500702 5.0 210.558029 7.0 226.580597 4.0 239.70517 9.0 246.384186 18.0 248.139481 6.0 248.561462 4.0 251.870178 5.0 253.621277 3.0 261.056641 23.0 261.562683 14.0 264.291138 16.0 264.811432 6.0 279.084625 7.0 280.130585 9.0 284.93927 4.0 289.005981 12.0 294.094635 7.0 304.35788 3.0 304.652618 16.0 318.521149 5.0 319.398499 10.0 321.911316 6.0 332.033234 3.0 337.597321 21.0 342.592865 11.0 343.771027 7.0 356.162384 8.0 357.253845 4.0 360.630432 14.0 362.922302 13.0 363.492249 19.0 363.543823 2.0 365.650208 10.0 368.771545 18.0 390.702362 13.0 404.633759 19.0 407.247833 10.0 415.764069 10.0 426.347961 29.0 429.480072 9.0 433.76947 10.0 439.492523 12.0 444.11084 21.0 448.635162 11.0 455.1409 12.0 459.30127 4.0 462.986145 4.0 464.52179 3.0 470.96344 20.0 480.631195 6.0 490.867706 14.0 504.969574 12.0 510.281677 11.0 520.450378 6.0 532.834656 11.0 533.147461 10.0 537.670471 11.0 568.10199 13.0 569.516357 30.0 569.999634 8.0 575.7948 4.0 579.581116 16.0 579.615173 4.0 584.247314 9.0 596.196167 19.0 598.528809 7.0 600.341248 9.0 605.506042 8.0 612.77002 29.0 620.885864 11.0 633.165039 5.0 642.043152 10.0 642.272522 7.0 651.351257 11.0 683.006714 3.0 687.440002 10.0 692.967468 9.0 734.444336 13.0 765.28656 2.0 778.80481 30.0 789.575684 5.0 798.424072 8.0 805.592712 9.0 811.167725 12.0 830.497131 11.0 849.506592 19.0 853.280396 8.0 856.137207 12.0 856.683105 10.0 863.187805 2.0 867.386963 6.0 876.793823 8.0 879.578491 5.0 880.751465 15.0 882.828064 3.0 891.103149 4.0 906.907898 4.0 925.921997 6.0 930.445923 4.0 936.480896 51.0 938.386658 8.0 952.03949 6.0 964.440491 9.0 973.262268 4.0 979.618103 10.0 989.399292 9.0 993.556763 10.0 1003.341248 11.0 1022.739014 9.0 1031.35376 10.0 1032.420776 13.0 1040.845947 11.0 1044.304565 10.0 1078.187256 8.0 1083.972168 6.0 1084.224854 11.0 1093.754639 10.0 1105.269287 12.0 1120.710938 2.0 1126.445923 13.0 1132.944946 7.0 1136.154053 8.0 1138.134644 22.0 1150.33313 19.0 1153.08606 38.0 1158.214844 17.0 1164.303101 10.0 1169.365967 4.0 1170.829468 3.0 1185.76709 20.0 1188.996826 17.0 1195.494263 4.0 1205.530884 7.0 1226.893188 13.0 1229.593506 12.0 1241.457397 7.0 1273.213867 10.0 1283.008667 8.0 1292.041626 5.0 1306.799194 14.0 1340.006958 5.0 1343.535522 6.0 1359.338013 23.0 1379.39856 2.0 1445.592041 7.0 1449.998413 14.0 1460.627441 25.0 1464.293579 16.0 1467.320557 13.0 1487.138794 6.0 1503.508545 8.0 1508.417114 7.0 1530.865723 11.0 1550.822632 15.0 1552.022217 14.0 1556.648438 3.0 1566.193481 8.0 1582.368042 20.0 1592.400879 21.0 1613.046875 10.0 1633.053223 19.0 1635.27417 26.0 1635.319336 4.0 1636.009155 6.0 1638.719604 7.0 1650.256836 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079606 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079606 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079606 SCANS=17 274.047089 2.0 301.034515 3.0 302.043915 91.0 317.067474 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079607 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079607 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079607 SCANS=18 68.996872 2.0 81.033257 2.0 92.025581 3.0 108.020477 3.0 109.028313 4.0 110.03624 11.0 121.028511 2.0 136.015518 11.0 137.023438 22.0 150.031113 2.0 153.018265 9.0 165.018143 2.0 193.012955 4.0 200.04686 11.0 203.033768 3.0 204.041687 3.0 215.033905 2.0 217.04953 5.0 218.057343 2.0 227.033936 2.0 228.042038 25.0 229.049744 15.0 231.028793 2.0 245.044724 14.0 246.052185 2.0 256.036469 4.0 257.044556 9.0 273.039581 7.0 274.047485 21.0 285.039459 9.0 301.035706 100.0 301.074493 4.0 302.042603 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079608 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079608 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079608 SCANS=19 50.01442 3.0 51.022282 2.0 52.030071 3.0 53.00148 2.0 53.037941 28.0 53.04314 2.0 54.04557 2.0 55.017231 27.0 55.02261 2.0 63.02235 7.0 64.03009 11.0 65.037941 13.0 66.045898 14.0 67.017372 29.0 67.023132 2.0 68.025093 2.0 68.996597 69.0 69.002129 3.0 69.03302 8.0 75.02256 2.0 76.03038 8.0 77.038162 6.0 78.009666 2.0 78.045898 2.0 79.017471 3.0 79.053688 3.0 80.025238 2.0 81.033073 71.0 81.039001 4.0 82.04081 6.0 83.012466 2.0 89.038071 2.0 91.017464 7.0 91.053787 7.0 92.025238 16.0 93.03299 6.0 94.040909 9.0 95.012337 3.0 96.02005 5.0 97.027939 2.0 101.037987 2.0 102.046158 5.0 103.05378 11.0 104.025307 2.0 105.033218 5.0 105.069801 4.0 107.012352 12.0 107.048477 2.0 108.020248 65.0 108.027161 3.0 109.028107 74.0 109.034637 4.0 110.035896 48.0 110.042908 3.0 111.007332 6.0 115.053871 39.0 115.061172 3.0 116.061798 13.0 117.06971 3.0 118.041 4.0 119.012489 3.0 119.048859 3.0 120.020279 2.0 121.028023 16.0 121.064423 2.0 122.035927 3.0 123.04364 2.0 124.015358 8.0 126.030991 2.0 126.04612 8.0 127.053993 11.0 128.061783 4.0 129.033569 2.0 130.040527 3.0 131.048676 17.0 133.028107 2.0 133.064346 4.0 134.035706 2.0 135.007446 2.0 136.015305 22.0 137.023163 100.0 137.029694 5.0 139.053711 2.0 143.048935 8.0 144.056702 16.0 145.028107 2.0 145.064636 4.0 146.035614 2.0 147.043777 13.0 149.022858 2.0 149.059357 2.0 150.030792 6.0 152.010071 3.0 153.018005 31.0 153.026733 2.0 153.033524 2.0 154.040909 10.0 155.048965 23.0 157.027924 4.0 157.064575 3.0 158.03569 2.0 159.043625 10.0 161.022934 3.0 161.059357 9.0 163.03833 5.0 165.018021 6.0 171.043884 36.0 171.05307 2.0 172.051514 7.0 173.059326 7.0 174.030746 2.0 175.038666 11.0 176.046448 3.0 177.017792 3.0 177.054428 4.0 179.033737 2.0 183.043777 13.0 185.023026 2.0 187.038651 12.0 189.054214 8.0 192.041367 3.0 193.012802 27.0 193.022736 2.0 199.038727 18.0 199.048523 2.0 200.046585 23.0 200.056366 2.0 201.054016 4.0 202.025452 3.0 203.033691 30.0 203.043625 2.0 204.04129 2.0 211.038574 6.0 215.033585 3.0 216.041183 2.0 217.049377 23.0 217.060242 2.0 227.033676 35.0 227.043808 3.0 228.041428 16.0 229.049271 29.0 229.059509 3.0 231.028336 3.0 232.036163 3.0 239.03331 2.0 245.044189 30.0 245.054794 2.0 255.028336 14.0 256.036163 2.0 257.044312 8.0 259.023224 6.0 273.039154 8.0 283.023651 3.0 285.039032 5.0 301.03421 45.0 301.045685 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079609 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=3-O-methyl Quercetin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)=C(OC)C2=O)=C1 INCHI=InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 INCHIAUX=WEPBGSIAWZTEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079609 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079609 SCANS=20 50.014439 12.0 51.02235 9.0 52.03006 5.0 53.001492 3.0 53.037998 55.0 53.042629 3.0 55.01725 50.0 55.022041 3.0 62.01461 2.0 63.0224 20.0 64.030212 15.0 65.03801 27.0 65.043861 2.0 66.045853 12.0 67.017303 16.0 68.025269 2.0 68.996689 100.0 69.0019 5.0 69.032913 6.0 74.01461 2.0 75.022476 10.0 76.03022 12.0 77.001633 2.0 77.038132 24.0 77.044167 2.0 78.009506 3.0 78.045853 2.0 79.01738 6.0 79.05365 3.0 81.033127 73.0 81.03891 4.0 82.040962 2.0 89.038162 11.0 90.046021 2.0 91.017487 9.0 91.053741 14.0 92.025284 9.0 93.033058 7.0 94.040848 2.0 95.012199 3.0 96.020149 4.0 97.027901 2.0 99.022453 3.0 101.038208 9.0 102.045937 7.0 103.053902 13.0 105.033058 4.0 105.069443 3.0 107.012367 10.0 108.020218 25.0 108.027641 2.0 109.028091 29.0 109.035568 2.0 110.035851 11.0 111.007431 3.0 113.038391 2.0 114.046028 2.0 115.053947 63.0 115.060707 3.0 116.061768 3.0 118.040947 4.0 119.012352 2.0 119.049149 2.0 121.028183 10.0 124.015259 2.0 125.038338 5.0 126.045929 14.0 127.053902 16.0 128.061646 3.0 129.033203 4.0 131.048813 10.0 136.015015 2.0 137.023087 19.0 143.048874 5.0 144.056641 3.0 147.043747 6.0 153.017914 6.0 153.032928 2.0 154.040771 3.0 155.048874 14.0 157.028015 3.0 159.043564 3.0 171.043747 17.0 175.038177 2.0 183.043335 2.0 185.023331 2.0 187.038589 2.0 193.012497 2.0 199.038376 2.0 203.033432 4.0 227.033676 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079610 PEPMASS=123.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=4-Hydroxybenzaldehyde 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C=O)O INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079610 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079610 SCANS=21 121.027847 2.0 122.032021 3.0 123.044159 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079612 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Apigenin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079612 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079612 SCANS=23 55.01754 2.0 65.038437 8.0 67.01783 32.0 67.023232 2.0 68.997124 34.0 69.002731 2.0 69.033409 6.0 81.033638 2.0 83.012932 2.0 91.054443 49.0 91.060371 3.0 93.033653 4.0 97.028412 5.0 109.028641 2.0 111.007874 3.0 115.05452 5.0 117.03392 2.0 119.04953 51.0 119.056534 3.0 121.028679 20.0 125.023422 3.0 131.049576 2.0 141.070206 6.0 145.028809 20.0 153.018906 100.0 153.02684 4.0 153.047485 4.0 155.049469 4.0 163.039459 6.0 168.057266 2.0 169.065125 4.0 187.039459 2.0 197.060272 4.0 225.055054 3.0 229.050049 3.0 243.065567 6.0 253.049973 2.0 271.060791 32.0 271.070618 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079613 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Apigenin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079613 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079613 SCANS=24 51.022449 5.0 53.038109 2.0 55.017399 10.0 63.02253 11.0 65.038277 68.0 65.04361 3.0 67.01757 28.0 67.023422 2.0 68.996902 100.0 69.001869 5.0 69.033203 19.0 75.022728 3.0 77.038261 8.0 79.017593 6.0 81.033272 3.0 83.012703 4.0 89.0383 13.0 91.017677 2.0 91.054108 66.0 91.059929 3.0 92.996971 2.0 93.033272 11.0 97.028122 6.0 101.038544 3.0 111.007423 2.0 115.054222 22.0 117.03344 10.0 119.049072 7.0 121.028488 10.0 127.05442 2.0 128.061844 2.0 131.048981 3.0 139.054214 6.0 140.062027 2.0 141.069977 3.0 145.028564 18.0 150.046173 2.0 151.054398 2.0 152.061844 2.0 153.018356 19.0 153.027435 2.0 155.049179 5.0 168.057098 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079614 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Apigenin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079614 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079614 SCANS=25 51.02248 14.0 53.001709 3.0 53.038212 3.0 55.017342 9.0 62.01469 3.0 63.022591 34.0 63.028069 2.0 65.001877 3.0 65.038307 72.0 65.043922 4.0 67.017448 8.0 68.996887 100.0 69.002037 6.0 69.033142 6.0 74.014847 2.0 75.022499 8.0 77.001663 2.0 77.03833 12.0 79.017677 3.0 87.022583 2.0 89.038353 16.0 91.054047 18.0 93.033371 4.0 99.022621 3.0 101.038391 3.0 113.038521 2.0 115.054237 15.0 117.033562 5.0 126.046249 2.0 128.06192 2.0 139.054337 10.0 145.028137 2.0 150.046371 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079615 PEPMASS=177.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Ascorbic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C(C1C(=C(C(=O)O1)O)O)O)O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079615 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079615 SCANS=26 115.001373 44.0 116.004738 11.0 117.00547 100.0 177.027634 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079616 PEPMASS=177.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Ascorbic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C(C1C(=C(C(=O)O1)O)O)O)O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079616 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079616 SCANS=27 100.473839 26.0 100.487106 6.0 100.585876 51.0 100.608322 7.0 101.114281 13.0 101.346771 16.0 102.009216 7.0 103.740936 25.0 104.619728 13.0 105.758797 8.0 107.162727 8.0 107.442146 6.0 107.878891 14.0 108.319687 4.0 109.008247 26.0 109.062782 11.0 109.132278 28.0 109.17926 2.0 109.895882 7.0 110.512718 10.0 111.318398 6.0 111.419952 6.0 114.064346 7.0 114.18689 13.0 114.201759 5.0 114.413643 6.0 114.46962 5.0 114.90509 12.0 115.244781 5.0 115.596848 16.0 117.298058 11.0 117.96669 20.0 118.257561 6.0 118.367271 4.0 119.897011 12.0 120.541367 5.0 121.137192 21.0 121.444443 3.0 121.516228 13.0 121.999496 3.0 123.335739 2.0 123.675774 6.0 124.093903 30.0 126.999893 7.0 128.134872 10.0 129.599121 5.0 130.72583 20.0 131.070541 9.0 133.492554 5.0 133.65184 5.0 134.690903 10.0 135.581833 35.0 135.699554 4.0 137.00264 17.0 137.893463 11.0 138.217636 12.0 138.607986 47.0 138.641296 5.0 138.73172 4.0 138.936554 8.0 140.783936 11.0 143.281387 5.0 144.077393 7.0 144.938354 4.0 146.352188 17.0 146.66893 8.0 147.441544 11.0 148.221756 6.0 148.42308 100.0 148.512466 2.0 148.857407 26.0 149.879974 7.0 150.239487 31.0 151.015884 10.0 151.486252 8.0 152.740158 4.0 153.033676 3.0 153.376328 15.0 156.451675 12.0 157.327179 11.0 159.374207 6.0 160.155167 31.0 160.655823 51.0 160.689926 5.0 160.798065 11.0 161.306427 5.0 161.440247 5.0 162.373734 7.0 163.415634 60.0 166.663635 34.0 169.32695 8.0 171.767563 43.0 172.279816 4.0 172.41629 10.0 172.909836 5.0 173.459976 5.0 173.664917 2.0 174.097153 24.0 174.943069 6.0 175.020691 13.0 175.279343 14.0 175.743317 5.0 176.06456 11.0 177.573685 21.0 177.588455 8.0 178.008865 11.0 178.120514 30.0 178.809174 5.0 181.07428 8.0 181.119904 6.0 184.536804 14.0 184.611237 40.0 185.062332 7.0 185.12294 13.0 185.248077 3.0 186.361603 16.0 186.822937 22.0 187.403168 8.0 187.793884 6.0 188.4039 13.0 188.517838 24.0 188.534485 13.0 189.002762 6.0 189.158615 7.0 190.423187 2.0 190.605804 29.0 191.175247 17.0 192.593445 13.0 192.746094 13.0 194.116104 4.0 194.913803 8.0 196.661057 46.0 198.852997 10.0 199.103409 7.0 199.256271 5.0 199.417725 10.0 201.428513 87.0 201.474701 10.0 204.2314 66.0 204.273453 11.0 204.298019 3.0 205.342972 8.0 206.199142 24.0 206.435486 12.0 206.602936 13.0 206.925415 9.0 208.574463 28.0 209.569626 18.0 210.769226 13.0 212.468689 8.0 213.158539 6.0 214.139709 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26.0 1005.137024 18.0 1005.809082 12.0 1008.886353 14.0 1014.541443 38.0 1015.234741 3.0 1016.499207 3.0 1017.528381 3.0 1031.71521 20.0 1031.798096 6.0 1031.89856 2.0 1035.802856 37.0 1037.367432 5.0 1038.882446 4.0 1039.291992 2.0 1045.851685 26.0 1049.441772 10.0 1051.187256 8.0 1056.123291 53.0 1057.667847 5.0 1057.78186 9.0 1058.366211 11.0 1059.330566 4.0 1062.389282 10.0 1062.502319 11.0 1063.329102 3.0 1063.867676 26.0 1064.692139 23.0 1064.780762 2.0 1065.995605 12.0 1066.872192 3.0 1067.255493 16.0 1069.916748 3.0 1070.313843 31.0 1070.387207 3.0 1070.973022 2.0 1072.81311 13.0 1074.290283 43.0 1074.376831 4.0 1074.526978 14.0 1076.716919 52.0 1076.84436 3.0 1077.300293 44.0 1080.601929 13.0 1081.718384 16.0 1082.023438 4.0 1082.107178 2.0 1085.048706 13.0 1085.449463 13.0 1086.427002 34.0 1088.037231 5.0 1088.361084 27.0 1092.839233 2.0 1094.879395 5.0 1099.479126 25.0 1102.473999 77.0 1102.567871 7.0 1107.890259 11.0 1110.13147 19.0 1110.356567 4.0 1110.644775 19.0 1112.790161 6.0 1114.54541 17.0 1116.079224 3.0 1123.501953 85.0 1123.65979 2.0 1123.929932 9.0 1127.009277 11.0 1127.177368 13.0 1131.42627 9.0 1131.740112 20.0 1134.702881 8.0 1136.873535 5.0 1138.99353 4.0 1139.357178 6.0 1141.39209 14.0 1141.759644 12.0 1143.162842 6.0 1146.858398 16.0 1151.949707 13.0 1169.783936 7.0 1169.963623 27.0 1170.859619 3.0 1175.265503 39.0 1176.244141 16.0 1179.250977 13.0 1179.561401 10.0 1179.826904 4.0 1180.374512 10.0 1180.43335 3.0 1181.143555 26.0 1181.214111 4.0 1181.413086 15.0 1188.727783 10.0 1190.750977 2.0 1195.737305 5.0 1198.094971 5.0 1198.363647 45.0 1201.798096 21.0 1204.310059 31.0 1204.436279 2.0 1208.878174 16.0 1210.559204 3.0 1215.062988 17.0 1216.018799 8.0 1218.012085 9.0 1222.625732 6.0 1225.202026 6.0 1230.134888 34.0 1230.606201 23.0 1231.607056 18.0 1233.185913 9.0 1233.458008 29.0 1236.609985 3.0 1237.313843 23.0 1237.359131 17.0 1240.684937 11.0 1244.070312 12.0 1246.056519 9.0 1247.42981 4.0 1248.88916 32.0 1249.168945 7.0 1249.272461 9.0 1251.881348 27.0 1257.133789 6.0 1261.508423 23.0 1261.625 13.0 1261.692017 20.0 1262.397583 11.0 1262.63562 12.0 1266.165283 9.0 1266.343262 38.0 1266.449829 3.0 1270.095825 39.0 1270.896118 17.0 1277.324463 8.0 1280.768921 23.0 1286.485107 17.0 1287.185059 14.0 1289.918457 3.0 1293.055054 29.0 1293.129761 2.0 1294.701172 8.0 1296.93335 10.0 1298.298584 6.0 1298.837769 9.0 1299.101318 5.0 1299.439209 24.0 1305.23999 39.0 1310.542114 9.0 1314.219116 27.0 1314.438477 13.0 1314.824951 3.0 1314.903809 12.0 1315.476196 5.0 1315.783447 15.0 1315.959961 4.0 1319.55249 9.0 1322.65332 4.0 1325.955688 5.0 1327.703613 11.0 1329.629883 5.0 1331.417969 49.0 1332.42334 9.0 1333.065063 4.0 1335.239502 10.0 1338.203247 38.0 1339.672119 6.0 1344.508911 16.0 1345.062866 2.0 1345.527832 34.0 1345.767944 8.0 1348.319336 11.0 1349.634277 12.0 1350.813721 31.0 1354.518433 9.0 1355.737305 12.0 1356.630371 7.0 1362.463989 12.0 1362.588745 22.0 1364.277222 17.0 1366.534668 10.0 1368.180664 3.0 1370.634033 22.0 1371.438843 30.0 1371.535767 3.0 1372.891724 13.0 1399.012451 6.0 1402.569214 11.0 1402.839233 33.0 1403.511719 7.0 1404.518066 7.0 1404.988037 8.0 1412.024902 19.0 1412.679077 12.0 1416.401611 7.0 1420.497559 6.0 1422.938965 17.0 1423.005127 2.0 1423.161621 5.0 1427.310059 17.0 1427.953247 8.0 1433.974976 17.0 1435.794556 7.0 1439.368164 8.0 1439.538696 12.0 1440.753662 12.0 1441.649536 8.0 1441.913818 9.0 1443.327148 4.0 1444.000854 11.0 1444.929688 16.0 1447.186768 11.0 1454.994507 3.0 1459.260132 3.0 1461.281006 8.0 1464.006836 9.0 1464.181152 6.0 1465.500977 8.0 1468.320679 14.0 1470.999634 3.0 1478.344849 31.0 1479.22644 19.0 1485.743652 6.0 1486.643066 3.0 1487.367188 11.0 1488.410522 4.0 1491.245239 28.0 1491.615723 50.0 1491.768555 2.0 1494.630371 2.0 1496.652344 11.0 1501.403198 23.0 1513.486084 38.0 1513.626099 13.0 1521.059082 6.0 1521.119629 2.0 1521.560181 90.0 1521.783936 3.0 1523.516479 7.0 1524.02417 21.0 1524.363525 38.0 1524.498047 2.0 1525.217407 20.0 1527.322998 6.0 1534.900879 10.0 1535.484741 6.0 1536.467773 4.0 1539.196899 14.0 1539.249146 8.0 1541.567627 25.0 1545.926514 10.0 1560.012573 13.0 1564.479248 14.0 1569.083984 58.0 1569.723022 5.0 1569.81897 13.0 1569.965576 18.0 1571.541382 6.0 1573.907959 3.0 1577.404785 10.0 1578.976562 6.0 1584.559692 12.0 1585.06665 7.0 1585.173462 24.0 1585.21582 12.0 1586.417114 45.0 1586.546143 2.0 1586.6427 2.0 1589.795288 15.0 1592.423096 2.0 1595.407593 10.0 1600.244385 4.0 1602.626221 27.0 1605.338745 6.0 1606.529663 15.0 1609.004517 10.0 1609.643433 57.0 1614.570435 7.0 1616.991943 11.0 1622.453979 72.0 1622.954346 6.0 1626.198975 19.0 1626.619995 11.0 1627.298462 7.0 1627.769287 9.0 1629.490967 15.0 1630.710205 14.0 1633.602051 2.0 1649.8927 16.0 1651.683838 11.0 1664.934326 15.0 1670.347412 5.0 1671.017944 2.0 1672.562622 15.0 1676.516846 7.0 1679.766479 12.0 1686.417603 14.0 1686.925293 12.0 1689.88208 25.0 1690.38208 15.0 1691.097656 9.0 1694.144531 2.0 1695.334595 14.0 1698.416748 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079617 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Astragalin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079617 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079617 SCANS=28 127.038567 2.0 145.049164 2.0 287.054993 100.0 288.057861 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079618 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Astragalin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079618 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079618 SCANS=29 121.028526 2.0 153.018295 3.0 165.01828 2.0 287.055267 100.0 288.058105 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079619 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Avicularin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079619 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079619 SCANS=30 57.033211 3.0 85.028137 2.0 115.039078 2.0 133.049606 2.0 303.051483 100.0 303.090576 4.0 304.053558 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079620 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Avicularin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079620 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079620 SCANS=31 55.01786 6.0 57.033501 11.0 61.028461 3.0 69.03376 3.0 71.012787 2.0 73.028557 3.0 85.028801 4.0 111.007988 2.0 121.028877 2.0 137.023834 6.0 153.018738 7.0 165.018723 7.0 201.055237 3.0 229.050308 9.0 247.06073 3.0 257.045258 8.0 274.047058 2.0 285.03952 4.0 303.051056 100.0 303.061768 4.0 303.091125 4.0 304.053925 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079621 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Avicularin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079621 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079621 SCANS=32 53.03825 5.0 55.01757 38.0 55.022701 2.0 57.033218 47.0 57.038448 3.0 59.049011 4.0 61.02816 12.0 65.038422 6.0 67.017632 7.0 67.054031 5.0 68.996986 32.0 69.002831 2.0 69.033409 25.0 69.039658 2.0 71.012787 18.0 73.028473 7.0 77.038322 7.0 81.033401 14.0 85.028458 12.0 91.054398 4.0 93.033607 7.0 95.049454 10.0 97.028381 6.0 105.033401 3.0 107.049141 4.0 109.028549 19.0 111.00782 14.0 115.054413 4.0 117.070122 6.0 121.02861 18.0 123.044479 8.0 127.038834 2.0 127.054367 11.0 128.062271 2.0 131.049454 5.0 133.029083 2.0 135.044235 7.0 136.015594 2.0 137.023621 60.0 137.031876 4.0 143.048935 2.0 145.028793 2.0 145.065063 9.0 147.044434 2.0 149.023285 5.0 153.018646 100.0 153.027023 7.0 155.049438 19.0 157.06485 2.0 159.044006 4.0 161.060059 8.0 163.039413 10.0 165.018616 31.0 165.027679 2.0 166.026306 4.0 173.023178 2.0 173.060104 17.0 177.018661 2.0 177.055725 3.0 179.034576 6.0 183.044373 16.0 184.051514 2.0 187.039215 10.0 191.034286 2.0 195.029282 2.0 200.047699 2.0 201.05513 41.0 201.064819 3.0 203.033676 3.0 205.05014 3.0 211.039307 4.0 213.055115 2.0 215.034256 2.0 217.050232 2.0 219.029465 2.0 219.065582 3.0 228.042358 8.0 229.050095 66.0 229.060837 6.0 232.037094 2.0 239.034271 7.0 245.045486 3.0 246.054535 2.0 247.060287 5.0 257.0448 23.0 257.056244 2.0 274.047241 8.0 285.039551 11.0 303.050659 34.0 303.063538 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079622 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Avicularin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O INCHI=InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079622 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079622 SCANS=33 51.022518 12.0 53.001911 2.0 53.038269 19.0 55.01754 64.0 55.022442 4.0 57.033199 51.0 57.038818 3.0 59.048988 3.0 61.028332 8.0 63.022789 4.0 65.038239 19.0 67.0177 23.0 67.02356 2.0 67.053886 10.0 68.996948 100.0 69.003052 7.0 69.033348 38.0 69.039497 3.0 71.012581 26.0 71.018929 2.0 73.027931 4.0 75.022598 2.0 77.038559 32.0 77.044891 2.0 79.018661 2.0 79.05452 6.0 81.033417 39.0 81.040176 3.0 83.012802 5.0 85.028259 9.0 89.03846 5.0 91.017937 4.0 91.05423 9.0 92.025101 2.0 93.033333 12.0 94.041138 2.0 95.048897 9.0 97.02816 11.0 101.038383 3.0 103.054291 10.0 105.033379 11.0 105.070328 4.0 107.01284 3.0 107.049217 4.0 108.02108 5.0 109.028603 36.0 109.036217 2.0 110.036858 3.0 111.007584 8.0 115.054352 25.0 115.062027 2.0 116.062553 2.0 117.033546 2.0 117.070007 16.0 117.078018 2.0 119.012787 2.0 119.049171 2.0 121.028458 18.0 121.035599 2.0 122.036148 2.0 123.04425 10.0 125.022911 2.0 126.046219 2.0 127.054466 52.0 127.062431 4.0 128.061935 7.0 131.0495 15.0 133.029175 3.0 135.044373 4.0 136.014725 2.0 137.023544 35.0 137.031509 2.0 139.054367 3.0 141.033752 2.0 143.049103 2.0 144.056641 3.0 145.028046 2.0 145.065063 8.0 147.044342 3.0 153.018585 77.0 153.027527 6.0 155.049362 51.0 155.058395 4.0 157.065338 2.0 159.044189 5.0 160.051987 2.0 161.022964 2.0 161.060043 4.0 163.039185 4.0 165.019241 5.0 171.045135 2.0 173.059753 16.0 173.069519 2.0 177.018738 2.0 179.034576 6.0 183.04454 13.0 184.051376 5.0 187.039185 11.0 200.047455 9.0 201.055283 9.0 203.034592 6.0 211.039352 5.0 219.029877 2.0 228.042297 5.0 229.049927 22.0 229.06044 3.0 239.033356 2.0 245.045914 3.0 257.044525 3.0 273.038391 2.0 285.040863 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079623 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Caffeic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079623 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079623 SCANS=34 107.048958 16.0 117.033272 78.0 135.043716 100.0 145.028137 64.0 163.038757 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079624 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Caffeic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079624 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079624 SCANS=35 107.04882 25.0 110.035301 3.0 117.033173 100.0 118.041321 2.0 134.035645 2.0 135.04361 28.0 136.051025 4.0 145.027512 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079625 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Catechin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079625 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079625 SCANS=36 119.048927 3.0 123.043938 48.0 139.038925 100.0 147.043976 20.0 151.038757 2.0 161.059555 7.0 163.038559 2.0 165.054459 8.0 179.069855 5.0 189.054306 2.0 207.065125 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079626 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Catechin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079626 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079626 SCANS=37 105.03334 3.0 105.069649 3.0 107.049049 2.0 111.043961 11.0 115.054138 8.0 119.049179 16.0 123.0439 100.0 131.048859 2.0 133.064545 3.0 137.022964 3.0 139.038712 63.0 143.04892 7.0 147.044113 20.0 161.059357 8.0 163.038773 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079628 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Chlorogenic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079628 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079628 SCANS=39 107.049332 9.0 117.03347 55.0 135.044052 74.0 145.028351 65.0 163.038971 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079629 PEPMASS=473.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Corosolic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34) INCHIAUX=HFGSQOYIOKBQOW-ZSDYHTTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079629 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079629 SCANS=40 106.155144 4.0 109.098679 30.0 109.326286 2.0 119.086983 31.0 120.333267 2.0 123.078583 11.0 124.082314 9.0 133.098816 11.0 135.078201 4.0 137.097198 13.0 139.062027 10.0 147.115005 13.0 149.128677 5.0 161.132797 29.0 163.069275 22.0 165.130127 3.0 177.717255 3.0 178.159805 9.0 178.185791 2.0 179.101074 6.0 179.116653 2.0 185.131577 7.0 187.146301 29.0 189.162949 51.0 190.109192 2.0 191.177017 12.0 194.120193 4.0 195.057587 11.0 201.164978 8.0 203.179016 71.0 203.568619 2.0 205.158722 58.0 205.19165 43.0 207.17453 42.0 210.110077 16.0 213.164093 22.0 221.143906 2.0 221.195618 4.0 231.124268 27.0 231.170914 11.0 232.102386 5.0 233.191116 8.0 245.196335 6.0 249.143677 4.0 249.187332 22.0 249.313644 3.0 249.341095 2.0 250.184372 17.0 255.235565 12.0 267.689026 4.0 267.910767 3.0 271.24054 11.0 285.214264 10.0 290.457611 2.0 298.952148 9.0 300.19812 13.0 313.243286 17.0 318.125244 20.0 321.253326 10.0 325.218567 3.0 326.683929 5.0 327.433289 3.0 340.93457 14.0 350.706757 19.0 350.744507 3.0 365.187073 12.0 381.28183 6.0 381.341919 20.0 385.17926 6.0 385.97226 13.0 386.009491 2.0 396.369202 8.0 396.407928 2.0 397.209869 9.0 409.344696 100.0 409.738342 6.0 411.279114 2.0 417.218597 4.0 423.276245 5.0 427.347717 12.0 428.2052 13.0 428.35675 6.0 437.336548 62.0 437.417389 2.0 437.554291 4.0 439.294647 6.0 446.286133 18.0 455.19046 10.0 455.305817 12.0 455.358368 8.0 473.122223 4.0 473.207733 24.0 473.353302 76.0 473.436615 5.0 473.677795 3.0 474.013214 4.0 474.287231 12.0 474.362854 5.0 495.598145 3.0 539.966431 4.0 756.352966 7.0 806.434875 2.0 1188.117065 6.0 1494.071655 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079630 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Cryptochlorogenic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C(O)[C@@]1(O)C[C@@H](O)[C@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)C1 INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=GYFFKZTYYAFCTR-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079630 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079630 SCANS=41 135.044144 2.0 145.028549 6.0 163.039551 100.0 163.069107 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079631 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Cryptochlorogenic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C(O)[C@@]1(O)C[C@@H](O)[C@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)C1 INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=GYFFKZTYYAFCTR-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079631 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079631 SCANS=42 55.05386 2.0 77.038437 5.0 79.054131 10.0 83.04924 4.0 89.038643 56.0 89.04538 5.0 107.049248 14.0 111.044121 2.0 117.033653 80.0 117.04126 5.0 135.044327 100.0 135.051941 7.0 145.028748 79.0 145.03717 5.0 163.039261 94.0 163.048172 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079632 PEPMASS=183.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=D-Sorbitol 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C(C(C(C(CO)O)O)O)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079632 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079632 SCANS=43 101.059937 3.0 103.039169 26.0 111.044167 100.0 117.054497 10.0 129.054626 26.0 147.06543 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079633 PEPMASS=183.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=D-Sorbitol 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C(C(C(C(CO)O)O)O)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079633 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079633 SCANS=44 101.703751 3.0 102.757607 2.0 103.125511 2.0 103.231651 8.0 105.116173 2.0 105.877022 4.0 106.949959 4.0 107.05825 9.0 107.652 5.0 107.688072 2.0 109.146446 3.0 109.616478 2.0 110.036972 13.0 110.590874 8.0 111.043922 100.0 111.082268 3.0 111.43013 6.0 111.640083 2.0 112.394318 3.0 112.467369 4.0 113.069313 2.0 113.128899 7.0 113.687683 3.0 114.950127 18.0 115.485641 4.0 118.411133 2.0 119.088211 19.0 120.25824 4.0 121.469528 2.0 122.443672 2.0 122.869522 10.0 123.611008 2.0 123.772362 8.0 124.556953 2.0 124.842377 3.0 124.9907 6.0 125.601196 5.0 125.878632 6.0 126.23262 2.0 128.075867 4.0 129.5802 2.0 130.024094 2.0 130.395447 5.0 132.038193 2.0 132.090042 2.0 132.154037 2.0 132.348206 4.0 132.627594 10.0 132.782425 3.0 132.910461 4.0 133.547623 2.0 133.930954 5.0 134.224899 2.0 134.640182 2.0 135.225952 5.0 135.335754 10.0 135.723694 3.0 135.893967 2.0 136.746124 3.0 137.192398 4.0 137.561142 2.0 137.732193 2.0 138.466476 2.0 139.443726 3.0 139.512161 3.0 139.678406 16.0 140.314865 2.0 144.92572 4.0 145.352554 3.0 145.893951 2.0 146.634171 3.0 148.014236 2.0 148.255264 2.0 148.616959 3.0 149.644714 2.0 150.580521 8.0 150.696136 4.0 151.255814 3.0 151.846985 5.0 152.112396 2.0 153.194489 5.0 153.483643 2.0 157.403351 3.0 158.975601 3.0 159.109848 3.0 159.199661 3.0 159.737 4.0 160.154556 4.0 160.714203 3.0 163.139938 3.0 164.783203 3.0 166.222809 4.0 166.517776 2.0 166.994934 2.0 167.085114 2.0 167.717712 5.0 169.697525 4.0 169.784119 4.0 170.378479 4.0 173.100677 3.0 174.372375 2.0 178.037247 7.0 180.594299 2.0 180.974197 3.0 181.06546 2.0 181.459915 4.0 182.116302 4.0 185.212662 3.0 186.070206 3.0 187.875717 3.0 188.917679 3.0 190.868042 3.0 191.353622 3.0 191.613449 3.0 192.887177 11.0 193.023605 4.0 195.771118 2.0 195.823242 6.0 197.198975 4.0 197.521774 5.0 197.983673 8.0 198.049118 2.0 198.255234 2.0 200.986221 16.0 204.146667 6.0 206.171585 2.0 206.856552 2.0 207.047592 4.0 207.467224 4.0 207.627563 2.0 209.224014 4.0 209.848587 7.0 212.303955 4.0 212.931854 3.0 214.51825 3.0 215.029037 11.0 216.418396 9.0 217.303467 4.0 219.178513 2.0 219.209396 7.0 220.601761 4.0 221.184433 5.0 222.200653 5.0 222.743225 3.0 225.301346 4.0 225.670303 2.0 225.969727 6.0 226.027008 4.0 226.603043 4.0 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Ellagic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079634 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079634 SCANS=45 231.025726 2.0 257.006226 6.0 259.022156 2.0 275.017792 8.0 285.001495 11.0 303.012726 100.0 303.176361 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079635 PEPMASS=303.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Ellagic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079635 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079635 SCANS=46 101.039238 4.0 103.053131 3.0 117.032852 23.0 119.047752 2.0 127.018677 4.0 129.031998 8.0 135.043625 2.0 145.028336 29.0 147.042831 12.0 157.02832 9.0 161.021011 2.0 163.039047 13.0 173.022293 59.0 175.038391 5.0 177.014984 3.0 183.007645 19.0 185.020706 10.0 191.033096 15.0 201.017517 100.0 203.031265 12.0 205.01001 2.0 210.999496 2.0 213.017502 8.0 219.028656 7.0 229.012543 64.0 231.029343 12.0 241.01358 2.0 247.0224 33.0 257.007416 80.0 275.015869 20.0 285.002014 8.0 303.015839 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079636 PEPMASS=597.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Eriocitrin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079636 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079636 SCANS=47 127.038078 2.0 129.054321 22.0 147.06517 5.0 153.017838 2.0 163.038544 3.0 195.028259 22.0 219.028336 5.0 245.044174 4.0 261.038757 4.0 263.054169 12.0 281.065247 8.0 289.070282 100.0 290.073273 5.0 301.069794 12.0 313.069733 10.0 331.080536 46.0 332.083221 3.0 339.073853 2.0 355.080475 34.0 356.083252 2.0 367.080475 5.0 379.079803 2.0 381.096039 8.0 385.091858 4.0 389.085632 2.0 397.091003 11.0 399.106567 37.0 400.108795 4.0 407.09613 3.0 415.101227 12.0 417.11734 18.0 423.106201 2.0 425.106415 2.0 429.11615 2.0 433.112 22.0 434.114807 2.0 435.127655 17.0 441.11615 2.0 445.11203 3.0 451.122559 9.0 459.128265 2.0 475.122803 2.0 543.148193 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079637 PEPMASS=597.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Eriocitrin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079637 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079637 SCANS=48 109.028542 2.0 111.043709 4.0 123.043663 2.0 127.038467 2.0 129.054443 9.0 135.043594 5.0 137.058929 2.0 153.017914 34.0 163.038513 32.0 165.0177 17.0 177.017624 6.0 177.052383 2.0 179.033585 5.0 189.017838 3.0 191.033203 8.0 195.028397 100.0 196.031845 3.0 203.033325 7.0 205.012115 2.0 205.048935 2.0 207.027924 4.0 217.04866 3.0 219.028229 49.0 231.028107 14.0 233.043228 2.0 237.038696 2.0 243.027618 5.0 245.0439 30.0 246.047623 2.0 257.044159 3.0 261.039185 16.0 263.05481 28.0 264.057983 2.0 269.044434 2.0 271.059387 3.0 273.039032 2.0 275.055084 2.0 279.049896 2.0 281.064514 2.0 285.037628 2.0 287.054047 3.0 289.070129 82.0 290.073822 4.0 301.069885 19.0 303.050842 2.0 305.063721 3.0 311.053497 2.0 313.069733 10.0 325.070618 2.0 329.064667 3.0 331.080048 4.0 339.083252 2.0 355.0802 12.0 367.080902 7.0 379.080139 3.0 381.096039 7.0 397.090546 2.0 399.105713 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079638 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079638 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079638 SCANS=49 153.018341 6.0 163.039062 8.0 195.028992 2.0 289.071777 100.0 289.110199 4.0 290.073914 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079639 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079639 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079639 SCANS=50 67.017471 2.0 85.028084 2.0 89.03804 2.0 111.007469 4.0 117.033203 4.0 123.043854 4.0 135.043839 7.0 139.038849 3.0 145.028351 15.0 151.038422 2.0 153.018311 100.0 153.025787 5.0 153.046951 3.0 154.021622 2.0 163.039017 84.0 163.046356 4.0 163.066498 3.0 164.042313 2.0 165.018112 4.0 179.033691 7.0 187.038589 4.0 195.028671 5.0 205.049545 3.0 219.028183 2.0 231.029053 3.0 271.06015 3.0 289.070709 24.0 289.081787 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079640 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079640 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079640 SCANS=51 55.017269 2.0 57.032711 2.0 67.017532 8.0 68.996849 8.0 69.03302 6.0 77.038521 2.0 79.053787 3.0 81.033058 2.0 83.012589 2.0 85.028152 3.0 89.038361 18.0 93.033112 4.0 97.028038 4.0 107.049019 4.0 111.007607 2.0 111.043831 2.0 117.033432 22.0 117.041061 2.0 121.028381 2.0 123.043831 7.0 135.043976 23.0 145.028351 17.0 153.018387 100.0 153.026093 5.0 153.047134 3.0 159.044327 2.0 163.038971 19.0 165.018127 2.0 179.033936 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079641 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Eriodictyol 7-O-glucoside 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(O[C@@H](CC2=O)C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079641 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079641 SCANS=52 51.022282 3.0 53.038078 5.0 55.017368 17.0 57.03315 4.0 63.022499 5.0 65.038139 14.0 67.017418 29.0 67.023201 2.0 67.05352 2.0 68.996727 40.0 69.002769 3.0 69.033096 32.0 69.039009 3.0 77.038231 21.0 79.01754 6.0 79.053871 10.0 81.033318 5.0 83.012421 8.0 85.028137 4.0 89.038322 100.0 89.044968 6.0 91.053902 4.0 92.996857 2.0 93.033348 9.0 95.048912 2.0 97.028191 15.0 103.053947 3.0 105.033272 2.0 107.049118 11.0 109.028572 2.0 111.007477 3.0 111.044006 2.0 115.054024 2.0 117.033463 44.0 117.041313 3.0 121.028343 2.0 123.04377 7.0 125.023163 2.0 131.049347 3.0 135.043991 24.0 135.052261 2.0 141.069626 2.0 145.028152 7.0 153.018265 85.0 153.026855 6.0 163.038742 6.0 165.018433 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079642 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Esculetin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079642 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079642 SCANS=53 77.038628 6.0 89.038681 4.0 95.049179 2.0 105.033684 7.0 117.033752 3.0 123.045113 100.0 123.070122 4.0 133.029266 61.0 133.055847 2.0 135.044373 6.0 151.039337 11.0 179.034836 50.0 179.065643 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079643 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Esculetin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079643 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079643 SCANS=54 51.02272 47.0 51.039341 2.0 53.038189 5.0 55.017441 3.0 63.022629 3.0 65.038292 2.0 67.054001 5.0 68.996933 4.0 77.03894 100.0 77.058838 3.0 89.038467 5.0 95.049042 2.0 105.03347 15.0 123.044113 20.0 133.028366 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079644 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Esculetin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079644 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079644 SCANS=55 50.014729 4.0 51.02293 100.0 51.03936 3.0 53.038311 4.0 62.014858 2.0 63.022671 5.0 68.996941 4.0 77.038528 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079645 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Esculetin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C(O)C=C(C=CC(O2)=O)C2=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079645 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079645 SCANS=56 50.013641 9.0 50.015888 11.0 51.02272 100.0 51.027351 4.0 53.001759 4.0 53.038189 2.0 61.006908 3.0 62.014832 9.0 63.022709 6.0 68.996857 5.0 74.015053 2.0 77.038307 2.0 86.015022 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079646 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Ferulic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079646 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079646 SCANS=57 103.05368 2.0 106.040833 3.0 117.03299 73.0 134.035751 9.0 145.027771 100.0 149.059006 33.0 162.030365 3.0 177.05426 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079647 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Ferulic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079647 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079647 SCANS=58 101.038567 2.0 103.053879 8.0 105.033386 61.0 106.041069 60.0 107.048882 11.0 108.020317 3.0 110.035683 2.0 117.033287 100.0 118.040916 5.0 121.064499 2.0 133.027481 2.0 134.035995 87.0 135.043762 6.0 145.027985 2.0 149.059326 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079648 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Fisetin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079648 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079648 SCANS=59 137.022964 3.0 149.022964 2.0 213.054077 2.0 241.048874 2.0 287.054871 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079649 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Fisetin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079649 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079649 SCANS=60 105.033096 3.0 107.048813 2.0 109.028236 14.0 111.043747 2.0 115.054131 5.0 121.028343 31.0 123.043793 7.0 127.053909 4.0 128.061844 9.0 129.069626 10.0 137.023056 100.0 139.053864 11.0 141.069534 3.0 143.049057 2.0 147.043427 2.0 149.022903 13.0 150.030777 2.0 157.064453 29.0 160.051346 2.0 161.059402 2.0 163.038635 5.0 167.048706 8.0 168.056442 2.0 171.043396 2.0 175.074783 2.0 184.051575 3.0 185.059433 29.0 187.038742 2.0 189.054108 2.0 195.043365 4.0 203.069763 2.0 212.046295 3.0 213.054413 42.0 216.040695 2.0 223.038254 4.0 229.049194 2.0 231.064606 3.0 241.048813 10.0 258.051727 2.0 269.043732 4.0 287.054291 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079650 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Gallic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC=C(C=C1)COC(=O)C2=CC(=C3C(=C2)OC(O3)(C4=CC=CC=C4)C5=CC=CC=C5)O INCHI=InChI=1S/C27H20O5/c28-23-16-20(26(29)30-18-19-10-4-1-5-11-19)17-24-25(23)32-27(31-24,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,28H,18H2 INCHIAUX=FFMYRWYMARPJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079650 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079650 SCANS=61 107.012573 100.0 109.028221 96.0 125.023239 44.0 127.038582 8.0 135.007233 9.0 153.017807 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079651 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Gallic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC=C(C=C1)COC(=O)C2=CC(=C3C(=C2)OC(O3)(C4=CC=CC=C4)C5=CC=CC=C5)O INCHI=InChI=1S/C27H20O5/c28-23-16-20(26(29)30-18-19-10-4-1-5-11-19)17-24-25(23)32-27(31-24,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,28H,18H2 INCHIAUX=FFMYRWYMARPJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079651 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079651 SCANS=62 107.01252 100.0 108.020187 6.0 109.028122 13.0 125.02256 8.0 126.030212 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079652 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Guaijaverin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079652 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079652 SCANS=63 61.028358 2.0 73.02861 12.0 303.052155 100.0 303.090363 4.0 304.053955 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079653 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Guaijaverin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079653 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079653 SCANS=64 57.03331 2.0 61.028179 4.0 73.028374 23.0 121.028572 2.0 137.023453 4.0 153.018494 5.0 165.018631 5.0 201.054901 2.0 229.050034 6.0 247.060654 2.0 257.045044 6.0 274.048065 2.0 285.039978 3.0 303.051605 100.0 303.091095 4.0 304.054077 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079654 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Guaijaverin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079654 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079654 SCANS=65 53.03841 3.0 55.017632 12.0 57.033371 20.0 57.03891 2.0 61.028301 19.0 65.03846 8.0 67.017578 7.0 67.054123 5.0 68.997017 30.0 69.00309 2.0 69.033234 8.0 71.012978 4.0 73.02845 69.0 73.034439 4.0 77.038437 5.0 81.0336 13.0 85.02845 5.0 91.053932 2.0 93.033401 6.0 95.049057 8.0 97.028297 2.0 103.054253 2.0 105.033401 5.0 105.069771 2.0 107.013138 2.0 107.049049 3.0 109.028412 21.0 109.036118 2.0 111.00766 14.0 115.054176 4.0 117.070061 7.0 121.028511 17.0 123.04438 7.0 127.039299 2.0 127.05439 9.0 129.070343 2.0 131.049545 6.0 133.028275 2.0 133.064835 2.0 135.044434 5.0 137.023544 62.0 137.031708 4.0 143.049652 2.0 145.028275 3.0 145.065063 9.0 147.044083 2.0 149.023773 4.0 153.018463 100.0 153.027069 7.0 155.049438 21.0 155.05838 2.0 159.044113 4.0 161.059814 7.0 163.039062 11.0 165.018372 29.0 165.027328 2.0 166.026306 4.0 173.023453 2.0 173.059906 19.0 173.069366 2.0 177.017883 2.0 177.054703 3.0 179.033905 7.0 183.044113 19.0 183.053299 2.0 184.051987 3.0 187.039093 13.0 191.034317 2.0 191.070236 2.0 195.029297 2.0 200.046783 3.0 201.054764 38.0 201.064453 3.0 203.034515 2.0 205.050156 3.0 207.029236 2.0 211.039062 7.0 215.034012 2.0 219.028946 2.0 219.065445 5.0 228.041992 9.0 229.04985 71.0 229.060333 6.0 232.037201 2.0 239.03421 6.0 245.044617 3.0 247.060257 5.0 256.036774 2.0 257.044495 26.0 257.055054 2.0 274.047241 9.0 285.039734 12.0 286.047852 2.0 303.050018 40.0 303.060852 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079655 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Guaijaverin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C2=O)=CC(O)=C1 INCHI=InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079655 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079655 SCANS=66 51.022678 7.0 53.03828 13.0 55.017658 33.0 55.023041 2.0 57.03334 22.0 57.038841 2.0 61.028179 10.0 63.022789 2.0 65.038467 20.0 67.017616 21.0 67.054176 11.0 68.997017 100.0 69.002808 7.0 69.033432 21.0 71.012703 3.0 73.028442 27.0 73.03463 2.0 75.022942 3.0 77.038559 34.0 77.044777 3.0 79.017891 4.0 79.054382 3.0 81.033493 37.0 81.040039 3.0 83.012917 4.0 85.028381 3.0 89.038879 5.0 91.017906 3.0 91.054352 11.0 93.033508 7.0 95.013161 2.0 95.049171 8.0 97.02832 8.0 101.03833 2.0 103.054314 11.0 105.033669 11.0 105.070122 3.0 107.012642 3.0 107.049622 6.0 108.020668 4.0 109.028641 28.0 109.035912 2.0 110.036507 2.0 111.007889 6.0 113.0383 2.0 115.05426 25.0 115.061882 2.0 116.062363 3.0 117.03331 2.0 117.069962 13.0 119.049271 2.0 121.028633 17.0 121.036781 2.0 123.04393 6.0 126.046768 3.0 127.054398 43.0 127.062447 3.0 128.062225 7.0 129.070602 2.0 131.049225 12.0 133.028961 2.0 135.044464 5.0 136.016037 2.0 137.023529 33.0 137.03183 2.0 139.05397 3.0 143.049301 2.0 144.057053 2.0 145.028442 3.0 145.065002 9.0 147.043976 3.0 149.02356 3.0 153.018448 82.0 153.027054 6.0 155.04921 50.0 155.058319 3.0 159.043564 4.0 160.052444 2.0 161.02327 2.0 161.059875 4.0 163.039536 5.0 165.018463 6.0 171.044601 3.0 173.059845 12.0 177.018295 2.0 179.034424 6.0 183.044296 13.0 184.051834 5.0 187.039337 9.0 200.046295 4.0 201.054794 13.0 203.033997 6.0 211.039322 7.0 217.048996 2.0 228.041824 5.0 229.049805 19.0 229.060303 2.0 232.037613 2.0 239.033844 2.0 245.044403 4.0 257.04422 4.0 285.040771 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079656 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Herbacetin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O INCHI=InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H INCHIAUX=ZDOTZEDNGNPOEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079656 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079656 SCANS=67 100.112083 12.0 110.06015 2.0 141.114944 3.0 169.012955 2.0 182.153275 4.0 199.178925 2.0 209.164642 2.0 210.149323 3.0 303.049835 100.0 343.305817 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079657 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Herbacetin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O INCHI=InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H INCHIAUX=ZDOTZEDNGNPOEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079657 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079657 SCANS=68 103.054001 2.0 105.03315 6.0 107.012733 2.0 107.048927 18.0 113.022873 3.0 115.054131 3.0 117.069801 4.0 121.028023 44.0 123.007278 15.0 125.022591 6.0 127.054169 7.0 131.048965 16.0 133.027588 2.0 133.065277 2.0 135.043854 4.0 139.001526 4.0 141.019348 2.0 145.064224 5.0 147.043564 3.0 151.002563 3.0 153.017441 7.0 155.048584 9.0 159.043304 6.0 163.002258 2.0 166.997604 2.0 169.012634 100.0 173.05925 7.0 181.012787 7.0 183.043243 6.0 187.038574 3.0 201.05452 4.0 211.038406 2.0 228.040634 2.0 229.048447 6.0 245.043839 2.0 247.059357 3.0 257.043335 4.0 274.046814 4.0 275.054291 3.0 285.038116 2.0 303.049042 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079658 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoquercitrin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-LQSBFMDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079658 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079658 SCANS=69 127.038971 2.0 145.049408 2.0 303.050568 100.0 304.053253 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079659 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoquercitrin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-LQSBFMDOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079659 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079659 SCANS=70 109.028061 2.0 137.023056 3.0 153.017807 3.0 165.017944 3.0 229.048965 4.0 257.043915 3.0 285.038788 2.0 303.049805 100.0 304.052765 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079660 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoquercitroside 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C(C(C(O[C@@H]2O[C@@]([C@H](O)CO)([H])[C@H](O)[C@H]2O)=C(C3=CC=C(O)C(O)=C3)O4)=O)C4=C1 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079660 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079660 SCANS=71 69.033348 2.0 85.02813 9.0 97.028259 3.0 127.039108 2.0 145.049545 3.0 303.050964 100.0 303.090485 5.0 304.053528 18.0 305.055695 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079661 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoquercitroside 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C(C(C(O[C@@H]2O[C@@]([C@H](O)CO)([H])[C@H](O)[C@H]2O)=C(C3=CC=C(O)C(O)=C3)O4)=O)C4=C1 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-GNPVFZCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079661 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079661 SCANS=72 43.017441 3.0 43.053989 2.0 53.03804 2.0 55.017342 2.0 57.033119 3.0 61.028179 6.0 69.033379 9.0 73.028091 2.0 81.033508 5.0 85.028328 16.0 97.028374 6.0 109.028557 2.0 111.007378 2.0 121.028099 2.0 137.023041 4.0 153.018433 6.0 163.039658 2.0 165.018005 6.0 201.054184 3.0 229.049744 6.0 257.04425 5.0 274.047119 2.0 285.039978 2.0 303.050659 100.0 303.061371 4.0 303.090179 4.0 304.05368 23.0 305.056061 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079662 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isorhamnetin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079662 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079662 SCANS=73 285.038666 3.0 302.041779 11.0 317.065552 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079663 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isorhamnetin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079663 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079663 SCANS=74 109.028168 2.0 120.020149 2.0 121.028069 12.0 122.0355 4.0 123.043221 2.0 126.030571 10.0 136.014313 2.0 137.023178 4.0 139.037903 2.0 145.063644 2.0 150.03064 2.0 151.038147 5.0 152.010468 2.0 153.018097 100.0 155.048538 3.0 165.018951 3.0 166.026184 2.0 173.05864 3.0 179.032303 3.0 183.044006 4.0 187.03833 2.0 189.052536 2.0 190.062103 2.0 192.04039 2.0 200.045807 5.0 201.054321 10.0 203.033417 13.0 204.040283 2.0 217.048813 27.0 218.057434 8.0 219.027802 4.0 228.041443 25.0 229.048737 38.0 231.027206 7.0 232.036194 2.0 245.044052 28.0 246.051056 18.0 256.034576 3.0 257.043549 13.0 260.031677 4.0 273.038422 16.0 274.046143 16.0 284.030853 3.0 285.03894 18.0 287.017303 2.0 301.033081 4.0 302.041626 22.0 317.064514 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079664 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoscopoletin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079664 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079664 SCANS=75 66.046272 2.0 77.038406 3.0 94.041222 4.0 105.033524 11.0 122.0364 13.0 133.02916 100.0 133.055496 4.0 137.059967 31.0 137.067215 2.0 149.05986 3.0 150.031235 10.0 165.054901 8.0 178.026901 83.0 178.057404 3.0 193.050369 75.0 193.082291 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079665 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoscopoletin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079665 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079665 SCANS=76 51.022701 15.0 53.03841 32.0 55.017639 2.0 65.038452 12.0 66.046402 76.0 66.051491 3.0 66.065437 3.0 68.025337 2.0 68.996948 6.0 76.030602 2.0 77.038628 57.0 77.044319 3.0 78.046356 4.0 79.017761 4.0 79.05407 2.0 81.0336 61.0 81.03933 3.0 89.038521 2.0 91.053932 2.0 93.033447 2.0 94.041603 100.0 94.047836 4.0 94.064201 3.0 105.033623 30.0 105.040337 2.0 121.028572 12.0 122.036552 57.0 122.043266 3.0 133.028503 10.0 137.059875 8.0 150.031494 34.0 150.038956 2.0 161.023453 6.0 178.026352 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079666 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoscopoletin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079666 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079666 SCANS=77 50.014511 10.0 51.022381 61.0 51.026909 3.0 52.03017 7.0 53.00156 4.0 53.038109 100.0 53.042809 5.0 55.0173 7.0 63.022339 3.0 65.038162 55.0 65.04348 3.0 66.045967 70.0 66.051041 4.0 68.025063 3.0 68.996643 19.0 75.02253 2.0 76.030457 7.0 77.0382 29.0 77.044548 2.0 78.045792 2.0 79.017464 7.0 81.033119 23.0 81.039429 2.0 93.033058 3.0 94.041 20.0 105.03315 8.0 121.02816 6.0 122.036072 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079667 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Isoscopoletin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1OC2=C(C=C1)C=C(O)C(OC)=C2 INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079667 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079667 SCANS=78 50.014759 35.0 50.01997 3.0 51.02264 100.0 51.027309 6.0 52.03046 7.0 53.001968 11.0 53.03828 58.0 53.043442 3.0 55.017479 6.0 62.01487 3.0 63.0228 6.0 65.038338 50.0 65.044098 4.0 66.046249 22.0 68.996971 24.0 69.002838 2.0 74.01487 5.0 75.02282 5.0 76.030663 3.0 77.038429 9.0 79.017723 3.0 81.03331 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079668 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Kaempferide 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079668 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079668 SCANS=79 139.038895 2.0 240.231445 6.0 286.048096 2.0 301.070221 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079669 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Kaempferide 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079669 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079669 SCANS=80 105.033669 4.0 106.040947 13.0 107.048897 13.0 108.021179 2.0 109.027893 5.0 119.049004 3.0 121.064857 8.0 124.015289 9.0 128.062424 2.0 132.019699 3.0 133.063568 2.0 134.035492 3.0 135.043533 18.0 136.014069 2.0 137.022873 7.0 139.038574 14.0 146.035583 3.0 149.058578 3.0 150.031982 2.0 152.009338 13.0 153.017838 70.0 155.047318 2.0 157.064087 2.0 160.01561 2.0 161.022873 2.0 161.059296 6.0 165.017471 15.0 171.041595 2.0 171.080475 2.0 173.059204 3.0 174.067078 2.0 176.045883 2.0 184.050858 10.0 185.058823 6.0 187.037964 3.0 201.053467 25.0 202.062347 10.0 203.031647 2.0 212.046982 10.0 213.05394 12.0 227.069214 2.0 229.048645 91.0 230.056641 100.0 240.041061 2.0 241.048508 3.0 242.056046 2.0 243.028946 4.0 245.078842 2.0 255.065308 2.0 257.04425 18.0 258.051727 66.0 269.042847 15.0 272.067108 2.0 285.03717 4.0 286.046082 16.0 301.069641 19.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079671 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Kaempferol 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079671 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079671 SCANS=82 103.054077 2.0 105.033333 9.0 107.049088 14.0 109.028297 7.0 111.007507 6.0 115.053993 5.0 117.069504 2.0 119.048973 3.0 121.02845 49.0 127.053513 5.0 128.061615 5.0 129.069534 5.0 131.048553 2.0 133.028107 4.0 135.043747 3.0 136.014954 2.0 137.023026 15.0 139.053665 3.0 141.069305 2.0 143.048965 3.0 145.064255 3.0 147.04364 10.0 153.017899 100.0 157.064346 16.0 161.058823 3.0 165.017761 18.0 167.048798 2.0 171.043747 6.0 184.051193 2.0 185.059067 7.0 213.054016 18.0 216.040771 2.0 229.049225 5.0 231.064163 4.0 241.048447 5.0 258.051392 9.0 259.059235 2.0 269.043396 2.0 287.054321 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079672 PEPMASS=505.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Melezitose 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2 INCHIAUX=QWIZNVHXZXRPDR-WSCXOGSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079672 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079672 SCANS=83 109.027252 2.0 116.043671 4.0 127.039803 46.0 128.042343 22.0 128.072327 3.0 145.049927 100.0 146.051773 41.0 146.549774 2.0 163.059937 26.0 164.065308 5.0 182.076218 4.0 187.056534 2.0 189.049774 5.0 241.070587 3.0 247.078796 2.0 248.086273 2.0 254.072174 3.0 272.088776 3.0 289.088867 2.0 290.099854 8.0 315.225861 2.0 326.118896 2.0 326.335785 2.0 452.134979 2.0 473.13974 3.0 505.318298 6.0 505.40152 2.0 565.65863 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079673 PEPMASS=505.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Melezitose 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2 INCHIAUX=QWIZNVHXZXRPDR-WSCXOGSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079673 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079673 SCANS=84 100.048561 5.0 101.018188 3.0 109.031448 6.0 109.064011 2.0 110.030167 3.0 113.020653 8.0 115.038048 38.0 116.044388 17.0 119.015739 10.0 126.051247 11.0 127.039909 96.0 127.082932 3.0 127.798599 2.0 128.042252 100.0 128.811676 2.0 135.044296 2.0 143.953354 2.0 145.049606 20.0 146.053802 4.0 147.054276 6.0 166.057556 2.0 184.069473 2.0 193.047958 5.0 194.044937 9.0 216.314072 8.0 242.558411 2.0 325.153198 3.0 407.19751 4.0 505.332031 20.0 506.336121 3.0 754.085144 3.0 1043.765381 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079674 PEPMASS=625.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Narcissin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 INCHIAUX=UIDGLYUNOUKLBM-GEBJFKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079674 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079674 SCANS=85 129.054657 6.0 317.065613 100.0 318.068573 4.0 479.117676 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079675 PEPMASS=625.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Narcissin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 INCHIAUX=UIDGLYUNOUKLBM-GEBJFKNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079675 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079675 SCANS=86 129.054337 2.0 302.041626 2.0 317.065277 100.0 318.06839 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079676 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Naringenin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079676 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079676 SCANS=87 107.04921 2.0 119.049187 2.0 123.043648 3.0 147.043884 32.0 153.018066 100.0 273.075256 24.0 273.166382 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079677 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Naringenin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079677 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079677 SCANS=88 107.04892 4.0 111.007141 2.0 119.048798 32.0 123.044083 2.0 125.02356 3.0 147.043365 11.0 153.017715 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079678 PEPMASS=581.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Naringin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079678 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079678 SCANS=89 111.043602 2.0 127.038773 2.0 129.054459 27.0 147.062576 5.0 153.018082 4.0 195.028503 31.0 219.028656 7.0 245.044296 4.0 261.038452 5.0 263.054413 13.0 271.059509 4.0 272.06369 4.0 273.075073 100.0 274.077667 5.0 279.049316 2.0 281.064819 7.0 285.075134 17.0 297.074005 15.0 305.065247 2.0 309.074707 2.0 315.085754 54.0 316.088135 3.0 339.085541 48.0 340.088654 3.0 351.085571 8.0 363.08371 4.0 365.10144 8.0 369.096283 6.0 381.09552 17.0 383.112183 36.0 384.115295 3.0 389.086426 2.0 393.095795 2.0 399.106262 18.0 401.121796 17.0 407.102753 6.0 413.122284 2.0 417.117096 31.0 418.12265 2.0 419.132843 15.0 425.114624 5.0 429.117218 4.0 435.127441 14.0 443.132843 3.0 459.130157 2.0 461.132385 2.0 483.127319 2.0 509.143524 2.0 527.153809 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079679 PEPMASS=581.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Naringin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079679 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079679 SCANS=90 109.02816 2.0 111.043472 4.0 121.06469 2.0 127.038559 2.0 129.054062 7.0 135.043121 3.0 147.043488 17.0 153.017929 34.0 165.017853 21.0 177.017639 8.0 179.033691 2.0 189.017151 3.0 191.033127 6.0 195.028305 100.0 196.031189 3.0 203.033585 5.0 205.013077 2.0 207.028442 4.0 217.048691 3.0 219.028122 46.0 220.032196 2.0 231.028503 17.0 233.043686 3.0 237.038177 2.0 243.02774 7.0 245.043518 25.0 249.038788 3.0 257.043335 3.0 261.038788 17.0 263.054169 22.0 269.043488 2.0 273.075012 71.0 274.077698 4.0 275.053802 2.0 279.04953 4.0 281.063507 2.0 285.074585 18.0 287.053802 3.0 297.073853 14.0 305.065063 3.0 309.074097 2.0 311.053558 3.0 315.085602 4.0 323.086731 2.0 329.063873 3.0 339.085236 12.0 351.085236 7.0 363.08313 3.0 365.101685 5.0 381.094818 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079680 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Neochlorogenic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC=C(/C=C/C(O[C@@H]2C[C@](C(O)=O)(O)C[C@@H](O)[C@@H]2O)=O)C=C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NXLLHMKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079680 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079680 SCANS=91 135.044067 2.0 145.028519 7.0 163.039505 100.0 163.068954 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079681 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Neochlorogenic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC=C(/C=C/C(O[C@@H]2C[C@](C(O)=O)(O)C[C@@H](O)[C@@H]2O)=O)C=C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NXLLHMKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079681 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079681 SCANS=92 77.038322 7.0 79.053886 9.0 83.048912 4.0 89.038521 52.0 89.045303 3.0 107.04911 13.0 117.033463 74.0 117.041183 6.0 135.044174 100.0 135.051727 6.0 145.028458 69.0 145.036865 4.0 163.039093 93.0 163.048065 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079682 PEPMASS=597.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Neoeriocitrin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3 INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079682 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079682 SCANS=93 127.037987 2.0 129.054199 31.0 147.064972 5.0 153.018295 3.0 163.038025 3.0 165.016769 2.0 195.028381 34.0 219.027664 9.0 231.028152 2.0 245.043976 4.0 261.037964 8.0 263.054382 15.0 279.050446 2.0 281.064209 7.0 287.055115 2.0 289.070038 100.0 290.073334 6.0 297.060333 4.0 301.070282 23.0 305.064392 2.0 313.07016 19.0 323.075714 2.0 325.07135 2.0 329.065521 2.0 331.080658 86.0 332.083557 5.0 339.072449 3.0 343.078125 3.0 347.075226 2.0 355.080719 58.0 356.082642 4.0 363.07132 2.0 367.080658 9.0 371.07428 2.0 373.091827 2.0 379.079498 5.0 381.095642 11.0 385.091003 9.0 389.083191 3.0 397.090881 24.0 398.094666 2.0 399.106415 48.0 400.108185 4.0 407.097137 7.0 409.090912 2.0 415.101898 24.0 416.103851 2.0 417.117065 21.0 418.121155 2.0 423.107208 4.0 425.106049 4.0 429.11673 4.0 433.111786 47.0 434.115845 3.0 435.127563 19.0 439.100464 2.0 441.117645 4.0 445.113647 4.0 451.122375 18.0 457.109314 2.0 459.12738 5.0 465.117432 2.0 475.12204 4.0 477.128418 3.0 483.125916 2.0 499.120636 2.0 525.135559 4.0 543.149109 8.0 561.158752 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079683 PEPMASS=597.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Neoeriocitrin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3 INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079683 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079683 SCANS=94 111.044228 4.0 123.043938 2.0 127.039391 2.0 129.054276 7.0 135.044144 5.0 153.017868 24.0 163.038361 25.0 165.018082 18.0 177.017624 6.0 179.034058 3.0 189.018646 3.0 191.033035 7.0 195.028412 100.0 196.031464 3.0 203.033173 4.0 205.049301 2.0 207.028137 3.0 217.047394 2.0 219.02832 46.0 231.028091 19.0 233.043365 2.0 237.040466 2.0 243.028763 6.0 245.044067 20.0 249.039856 2.0 257.043945 2.0 261.038605 21.0 263.054169 21.0 269.043488 2.0 271.059265 2.0 273.038422 3.0 275.054535 2.0 279.048157 4.0 285.039581 3.0 287.054535 4.0 289.069794 51.0 290.072052 3.0 297.055695 2.0 301.069794 20.0 305.064484 4.0 311.053741 2.0 313.069733 12.0 325.068329 2.0 329.064178 3.0 331.079651 4.0 339.084564 2.0 353.063171 2.0 355.080688 12.0 367.081055 9.0 379.079529 3.0 381.096222 5.0 397.091095 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079684 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Nictoflorin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 INCHIAUX=RTATXGUCZHCSNG-QHWHWDPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079684 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079684 SCANS=95 129.054306 8.0 147.064606 2.0 287.054749 100.0 288.057922 5.0 449.107056 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079685 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Nictoflorin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 INCHIAUX=RTATXGUCZHCSNG-QHWHWDPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079685 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079685 SCANS=96 129.054413 2.0 287.054871 100.0 288.058075 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079686 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=p-Coumaric acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C=CC(=O)O)O INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079686 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079686 SCANS=151 119.04895 100.0 123.043694 2.0 147.043945 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079687 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=p-Coumaric acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1C=CC(=O)O)O INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079687 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079687 SCANS=152 101.038193 56.0 102.045761 6.0 103.054176 4.0 118.040962 19.0 119.048729 100.0 120.055893 9.0 147.04364 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079688 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Phloretin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079688 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079688 SCANS=97 107.050018 100.0 151.038742 2.0 169.049225 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079690 PEPMASS=437.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Phloridzin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079690 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079690 SCANS=99 103.039459 2.0 107.049088 100.0 108.052292 2.0 127.03817 4.0 139.038483 3.0 149.059357 6.0 151.038544 8.0 169.04895 8.0 173.058945 2.0 181.048904 4.0 191.069275 2.0 193.048813 9.0 205.049408 2.0 207.064148 2.0 211.059433 16.0 215.069397 2.0 235.059433 18.0 247.059296 4.0 259.058777 4.0 275.090637 18.0 277.069763 5.0 287.090607 19.0 295.079956 3.0 299.090912 13.0 317.101288 18.0 341.100952 22.0 353.101013 28.0 365.101349 11.0 383.111206 6.0 401.122131 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079691 PEPMASS=437.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Phloridzin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079691 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079691 SCANS=100 107.04892 100.0 151.038406 2.0 163.038574 2.0 169.048935 2.0 181.048843 5.0 193.049133 6.0 205.048767 2.0 207.064484 2.0 229.048828 2.0 235.059235 2.0 247.059464 4.0 259.059265 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079692 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin A2 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O INCHI=InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079692 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079692 SCANS=103 123.044052 3.0 287.05484 100.0 288.058136 4.0 299.054688 3.0 419.075775 2.0 425.087036 47.0 426.089447 3.0 437.08667 16.0 559.123047 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079693 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin A2 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O INCHI=InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079693 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079693 SCANS=104 123.043968 5.0 271.059601 2.0 287.054688 100.0 288.057587 4.0 299.054138 3.0 419.075226 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079694 PEPMASS=579.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin B1 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079694 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079694 SCANS=105 123.044006 13.0 127.038841 100.0 128.041885 2.0 135.043945 3.0 139.03894 25.0 151.038803 5.0 163.038834 26.0 165.054245 5.0 167.033646 4.0 233.043793 2.0 243.064819 2.0 247.059753 20.0 257.044067 2.0 259.05954 10.0 271.059875 32.0 273.074921 2.0 275.05481 32.0 283.059326 5.0 287.054626 21.0 289.070465 52.0 290.073364 2.0 291.086243 38.0 292.089081 2.0 299.054352 4.0 301.070282 24.0 303.085724 4.0 409.091736 53.0 410.094635 3.0 411.107025 7.0 421.090637 3.0 427.101868 25.0 439.101501 3.0 579.148743 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079695 PEPMASS=579.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin B1 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079695 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079695 SCANS=106 123.044128 24.0 127.038773 100.0 128.042267 2.0 135.043915 17.0 137.022827 2.0 139.038834 40.0 147.043427 3.0 149.022842 3.0 151.038696 7.0 159.043457 2.0 161.05928 3.0 163.038696 37.0 165.054153 4.0 167.033539 6.0 177.053894 3.0 179.033356 2.0 187.038467 6.0 191.033386 8.0 197.059006 2.0 201.053986 4.0 203.033203 4.0 203.068665 3.0 205.048904 4.0 207.064575 2.0 215.06929 2.0 229.04892 5.0 233.043945 11.0 243.064514 8.0 245.043945 6.0 247.059448 10.0 257.043762 12.0 259.059357 6.0 269.043579 3.0 271.059509 16.0 275.054321 6.0 283.059509 7.0 287.054626 21.0 299.054321 3.0 409.090912 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079696 PEPMASS=579.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin B2 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079696 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079696 SCANS=107 123.044067 21.0 127.039108 100.0 128.042206 2.0 135.043503 4.0 139.038925 38.0 151.038452 6.0 163.038696 31.0 165.054413 7.0 167.033478 5.0 179.0336 2.0 233.043961 3.0 243.064178 2.0 247.059875 31.0 257.043854 2.0 259.059631 15.0 271.059753 38.0 272.062103 2.0 273.075165 3.0 275.054779 47.0 276.058319 2.0 283.059418 8.0 287.054932 35.0 289.070435 56.0 290.073395 3.0 291.085907 56.0 292.0896 2.0 299.054474 6.0 301.070404 43.0 302.074463 2.0 303.085968 7.0 409.091583 75.0 410.093811 5.0 411.106628 11.0 421.091278 4.0 427.10199 43.0 428.105499 3.0 435.106384 3.0 439.102295 5.0 453.116455 3.0 579.148132 7.0 579.223328 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079697 PEPMASS=579.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin B2 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079697 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079697 SCANS=108 111.007492 2.0 123.044022 37.0 127.039238 100.0 128.041855 2.0 135.043823 21.0 137.022964 2.0 139.038925 56.0 147.043976 5.0 149.023071 4.0 151.038742 8.0 159.044006 3.0 161.059677 4.0 163.038864 43.0 164.042953 2.0 165.054382 6.0 167.033508 7.0 175.038361 3.0 177.054443 3.0 179.033585 4.0 187.038727 7.0 189.054504 2.0 191.033447 12.0 197.058853 2.0 201.053925 5.0 203.033401 7.0 203.069336 3.0 205.049286 5.0 207.06543 2.0 215.069443 3.0 225.053894 2.0 229.048828 6.0 231.064194 2.0 233.043869 17.0 243.064209 9.0 245.044037 9.0 247.059509 14.0 253.049133 2.0 255.064423 2.0 257.043976 17.0 259.059509 9.0 269.043549 5.0 271.059448 19.0 273.074707 2.0 275.05423 10.0 283.059113 10.0 287.054657 33.0 299.054169 6.0 301.07074 2.0 409.09082 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079698 PEPMASS=579.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin B3 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-AVFWISQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079698 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079698 SCANS=109 123.044052 29.0 127.039253 93.0 128.041977 2.0 135.043884 3.0 139.038971 45.0 147.043884 2.0 151.038834 9.0 163.038834 30.0 165.054276 9.0 167.033737 4.0 179.033493 2.0 233.043915 3.0 247.05983 47.0 248.063309 2.0 257.043793 3.0 259.059723 21.0 271.059631 35.0 272.062897 2.0 273.075104 4.0 275.054688 52.0 276.057861 2.0 283.05954 10.0 285.075073 3.0 287.054565 41.0 288.057953 2.0 289.070526 59.0 290.073578 2.0 291.085968 55.0 292.08963 2.0 299.054382 8.0 301.070465 60.0 302.073608 3.0 303.08548 13.0 313.068848 2.0 315.085327 2.0 333.096405 3.0 409.091675 100.0 410.094543 6.0 411.10611 8.0 421.090759 6.0 427.101776 50.0 428.104767 2.0 435.106934 6.0 439.101532 8.0 453.116882 6.0 561.137085 2.0 579.148926 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079699 PEPMASS=579.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin B3 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 INCHIAUX=XFZJEEAOWLFHDH-AVFWISQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079699 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079699 SCANS=110 111.007446 2.0 123.044144 51.0 127.03875 100.0 128.042114 2.0 135.043686 19.0 137.022995 4.0 139.038757 76.0 140.041977 2.0 147.043564 8.0 149.022873 5.0 151.03862 15.0 159.043686 2.0 161.059219 4.0 163.038803 44.0 165.054001 7.0 167.0336 5.0 175.038422 3.0 177.053955 4.0 179.033234 5.0 181.050644 2.0 187.038254 6.0 189.054092 2.0 191.033463 14.0 197.058975 2.0 201.053833 5.0 203.033203 8.0 203.068588 3.0 205.049103 5.0 207.064514 3.0 215.069336 3.0 217.048981 2.0 229.04892 7.0 231.06488 2.0 233.043884 21.0 241.049194 2.0 243.064316 8.0 245.043808 15.0 247.059448 26.0 253.048264 2.0 255.064209 3.0 257.043823 24.0 258.04953 2.0 259.059357 12.0 269.043701 6.0 271.059296 21.0 273.074646 3.0 275.05423 12.0 283.059113 14.0 287.054657 44.0 288.057343 2.0 299.054382 7.0 301.069885 3.0 391.079285 2.0 409.09082 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079700 PEPMASS=867.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin C1 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O INCHI=InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2 INCHIAUX=MOJZMWJRUKIQGL-XILRTYJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079700 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079700 SCANS=111 123.04406 5.0 127.038887 12.0 135.043625 2.0 139.038818 6.0 151.038651 3.0 163.038696 8.0 245.04425 6.0 247.059662 40.0 248.063004 2.0 259.060303 2.0 271.059235 10.0 275.054504 7.0 283.059265 2.0 287.054749 5.0 289.070251 48.0 290.073334 2.0 291.085846 27.0 301.070892 11.0 303.084564 2.0 313.069366 2.0 331.080811 4.0 383.075073 3.0 397.090881 19.0 398.094696 2.0 407.075623 22.0 408.079865 2.0 409.091003 24.0 411.105896 6.0 419.076508 2.0 421.091644 3.0 425.085968 41.0 426.089844 3.0 427.101654 24.0 433.091461 3.0 437.086456 16.0 439.102142 5.0 449.085907 4.0 451.101898 14.0 453.117706 4.0 517.112 8.0 535.122925 16.0 536.126221 2.0 541.111145 3.0 545.106934 6.0 559.122498 28.0 560.126587 3.0 561.138489 4.0 571.122498 3.0 577.133484 100.0 578.13739 10.0 579.149353 89.0 580.152039 10.0 589.132629 4.0 591.14856 3.0 621.159363 4.0 679.142822 3.0 697.153503 19.0 698.157043 3.0 699.168762 7.0 715.164001 30.0 716.167542 4.0 741.179504 4.0 849.200623 2.0 867.212219 69.0 868.214355 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079701 PEPMASS=867.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin C1 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O INCHI=InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2 INCHIAUX=MOJZMWJRUKIQGL-XILRTYJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079701 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079701 SCANS=112 123.043777 38.0 127.038818 100.0 128.042511 2.0 135.043503 20.0 139.038574 46.0 151.038895 13.0 163.038498 63.0 164.042175 2.0 165.053879 6.0 167.033417 6.0 169.049347 7.0 179.033417 5.0 187.038361 2.0 191.031265 2.0 201.054657 2.0 203.032822 3.0 205.048737 4.0 229.049637 3.0 233.042862 2.0 243.064606 4.0 245.043915 64.0 246.047546 2.0 247.059387 90.0 248.063126 4.0 257.044037 6.0 259.059479 16.0 261.074677 7.0 263.053467 6.0 269.04364 3.0 271.059448 48.0 272.061859 3.0 273.072205 3.0 274.046478 6.0 275.054321 56.0 276.056458 3.0 283.059357 18.0 285.038788 2.0 285.072937 2.0 287.053864 41.0 288.058197 3.0 289.069824 45.0 290.072235 2.0 291.085602 21.0 295.057709 2.0 299.054169 9.0 301.069794 29.0 302.073853 2.0 303.048798 4.0 303.085022 6.0 311.053467 3.0 313.06897 4.0 317.064697 2.0 323.05368 2.0 331.08017 3.0 341.064606 3.0 365.064636 6.0 367.081665 2.0 379.080811 4.0 383.075226 11.0 389.063843 3.0 391.079681 5.0 393.060242 13.0 395.075745 7.0 396.082367 3.0 397.090393 9.0 405.062958 4.0 407.075226 66.0 408.078278 5.0 409.090607 55.0 410.093994 5.0 411.106262 8.0 419.074677 15.0 421.090424 7.0 423.0802 2.0 425.085205 13.0 427.100891 12.0 431.075165 3.0 433.090912 6.0 435.096283 3.0 437.085754 16.0 439.100403 4.0 449.08548 6.0 451.099762 7.0 517.110596 7.0 527.095398 15.0 528.099609 2.0 529.113159 2.0 535.12207 2.0 541.111389 3.0 545.10675 18.0 546.108154 2.0 557.104675 4.0 571.121155 3.0 679.144348 4.0 697.152649 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079702 PEPMASS=595.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O INCHI=InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 INCHIAUX=HGVVOUNEGQIPMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079702 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079702 SCANS=101 103.0382 54.0 121.442421 3.0 122.052834 15.0 123.042923 34.0 127.040466 37.0 136.043716 3.0 144.064529 26.0 144.08934 3.0 145.055603 38.0 146.052979 50.0 150.290527 5.0 157.105392 49.0 157.130234 13.0 160.986572 17.0 163.032257 13.0 163.061401 65.0 163.603577 6.0 164.061966 31.0 164.502518 3.0 164.898453 5.0 165.049911 4.0 167.075653 15.0 188.063858 47.0 188.111572 3.0 189.178513 19.0 189.204208 5.0 191.032578 25.0 206.088364 14.0 217.195786 6.0 223.056534 10.0 245.099808 31.0 247.09552 36.0 248.101852 10.0 259.056458 32.0 259.106934 2.0 266.113495 9.0 271.082031 28.0 273.065552 17.0 287.053223 8.0 287.779297 4.0 287.810852 6.0 289.080078 62.0 289.127167 4.0 290.021912 48.0 290.089508 28.0 291.101501 16.0 300.035431 36.0 301.077637 30.0 301.609375 4.0 307.10199 65.0 308.100555 50.0 308.164032 2.0 308.283539 2.0 309.309723 3.0 318.062225 8.0 328.999756 10.0 329.03717 2.0 332.11499 11.0 349.091461 15.0 357.02475 9.0 361.124817 5.0 369.033691 27.0 373.522125 28.0 373.560303 3.0 380.037079 49.0 380.125214 2.0 380.820129 5.0 381.985596 8.0 385.961212 4.0 389.062256 4.0 391.115204 23.0 391.921844 2.0 395.084778 23.0 403.1138 13.0 407.077118 13.0 425.090759 50.0 425.311401 5.0 426.675232 8.0 427.088409 7.0 427.153564 17.0 428.158325 32.0 435.054688 52.0 435.13205 2.0 442.24411 5.0 443.05304 42.0 443.130463 2.0 450.037811 8.0 451.089752 8.0 452.438141 2.0 454.082306 28.0 455.569336 16.0 457.107697 8.0 457.832642 2.0 465.49173 3.0 473.029419 11.0 479.024841 9.0 489.040649 12.0 497.329315 23.0 498.058655 21.0 498.105408 2.0 503.206238 3.0 510.08194 40.0 511.070648 23.0 512.871338 7.0 514.0224 11.0 516.307129 19.0 516.563721 2.0 516.883423 3.0 519.066528 12.0 520.011658 8.0 520.032227 4.0 520.085449 25.0 541.109741 13.0 558.956848 5.0 559.12146 17.0 559.46167 8.0 567.025513 17.0 569.031372 10.0 575.104004 11.0 577.134216 23.0 577.714539 3.0 577.948242 4.0 579.069763 8.0 595.026306 4.0 595.141479 17.0 595.245483 100.0 595.844482 4.0 596.133179 4.0 597.046753 24.0 599.038879 14.0 615.02832 5.0 637.069702 30.0 676.056946 16.0 707.082458 3.0 750.013367 15.0 763.039917 18.0 773.045044 4.0 780.078064 8.0 867.051208 6.0 884.464478 7.0 900.127869 12.0 927.114258 11.0 1089.491455 5.0 1519.095947 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079703 PEPMASS=595.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Procyanidin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O INCHI=InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 INCHIAUX=HGVVOUNEGQIPMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079703 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079703 SCANS=102 100.044792 10.0 103.036423 59.0 103.07164 3.0 104.038696 22.0 109.029747 33.0 115.036263 16.0 117.077133 12.0 120.078232 21.0 121.368408 5.0 123.04158 100.0 123.080544 6.0 123.092216 2.0 127.03714 42.0 133.046356 8.0 135.039841 16.0 135.569794 4.0 137.022095 32.0 138.027512 21.0 139.043182 16.0 145.047363 42.0 145.096939 28.0 146.049606 18.0 147.977707 23.0 149.048935 31.0 151.032486 11.0 152.225433 3.0 152.301086 4.0 161.060791 21.0 163.03804 19.0 163.473206 7.0 165.053833 9.0 184.068985 6.0 187.417358 4.0 189.341553 5.0 195.742294 6.0 210.04393 12.0 211.388107 3.0 214.006454 16.0 214.023849 4.0 216.042892 3.0 220.026794 18.0 221.043365 20.0 235.058167 8.0 243.062576 14.0 257.011047 9.0 257.046875 12.0 263.049713 10.0 264.951355 19.0 271.057983 28.0 278.143219 33.0 287.057465 80.0 287.241882 2.0 288.05835 24.0 288.871552 12.0 289.05307 5.0 289.166229 15.0 295.056183 27.0 303.045654 14.0 309.077667 12.0 313.021545 38.0 313.125916 17.0 315.536499 4.0 316.029419 29.0 319.054016 40.0 324.124908 4.0 325.048889 18.0 331.086273 5.0 340.987152 21.0 342.02478 53.0 342.106232 4.0 347.072723 47.0 347.139587 2.0 354.036743 30.0 363.085144 20.0 367.010254 15.0 373.069244 27.0 373.116821 3.0 375.992035 5.0 376.986145 19.0 377.091949 24.0 377.134399 3.0 391.074127 5.0 392.417389 5.0 392.923859 32.0 401.018036 3.0 403.546448 7.0 414.997406 4.0 421.07785 3.0 422.147583 4.0 425.118774 37.0 427.006195 22.0 427.070465 2.0 428.016388 34.0 428.105927 2.0 429.023285 38.0 429.116943 3.0 434.993561 29.0 435.041901 13.0 435.099152 2.0 457.016846 19.0 473.099182 2.0 479.009796 5.0 482.182465 12.0 484.981201 10.0 489.042572 16.0 491.374237 6.0 492.074432 5.0 496.241333 19.0 513.089783 38.0 513.141663 5.0 539.09613 8.0 560.133545 10.0 595.157227 6.0 595.228577 7.0 633.004028 3.0 655.358215 9.0 806.009583 11.0 831.421631 6.0 861.80896 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079704 PEPMASS=627.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin 3-O-sophoroside 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O INCHI=InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 INCHIAUX=RDUAJIJVNHKTQC-IROKYFGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079704 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079704 SCANS=114 127.038681 3.0 145.049103 6.0 303.049835 100.0 304.052673 5.0 345.059448 6.0 369.059448 2.0 447.090302 3.0 465.101685 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079705 PEPMASS=627.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin 3-O-sophoroside 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O INCHI=InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 INCHIAUX=RDUAJIJVNHKTQC-IROKYFGSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079705 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079705 SCANS=115 109.028183 2.0 127.038307 4.0 145.048676 2.0 303.049744 100.0 304.052307 5.0 315.048706 4.0 345.059509 9.0 369.059448 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079706 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079706 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079706 SCANS=113 103.053787 2.0 105.033241 4.0 105.069771 2.0 107.01236 2.0 107.048729 3.0 109.028374 20.0 111.007317 9.0 115.054001 4.0 117.069702 6.0 121.028259 16.0 123.043709 7.0 127.05381 10.0 128.061447 2.0 131.048874 5.0 133.027969 2.0 135.043533 5.0 137.023315 49.0 143.048676 2.0 145.027786 3.0 145.064285 8.0 149.022827 3.0 153.017929 100.0 155.048752 19.0 157.064545 2.0 159.043716 3.0 161.059235 6.0 163.038513 8.0 165.017822 20.0 166.025314 3.0 173.059204 17.0 177.017593 2.0 177.053375 2.0 179.033218 5.0 183.043655 16.0 184.051285 2.0 187.038483 9.0 191.033386 2.0 195.028656 2.0 200.046341 2.0 201.054352 33.0 203.033035 2.0 205.048386 2.0 211.038361 5.0 217.048706 2.0 219.064407 2.0 228.041306 7.0 229.049393 54.0 232.03537 2.0 239.033249 4.0 245.043976 2.0 247.059357 3.0 257.043762 16.0 274.046295 5.0 285.038788 7.0 303.049255 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079707 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin-3-galactoside 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079707 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079707 SCANS=118 137.023209 2.0 153.018219 3.0 165.018265 3.0 229.049408 3.0 257.044189 3.0 285.039124 2.0 303.050262 100.0 304.053162 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079708 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin-3-glucoside 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-] INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-M PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079708 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079708 SCANS=119 127.038872 2.0 145.049377 2.0 303.050507 100.0 304.053192 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079709 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin-3-glucoside 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-] INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-M PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079709 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079709 SCANS=120 109.028267 2.0 137.022995 3.0 153.017929 3.0 165.017944 3.0 229.048996 4.0 257.043945 3.0 285.038483 2.0 303.049774 100.0 304.052917 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079710 PEPMASS=479.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin-3-O-glucuronide 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O INCHI=InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079710 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079710 SCANS=116 113.023613 4.0 159.028748 2.0 303.05069 100.0 304.053253 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079711 PEPMASS=479.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercetin-3-O-glucuronide 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O INCHI=InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079711 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079711 SCANS=117 113.023598 6.0 137.023193 2.0 153.018082 2.0 165.018021 3.0 229.049286 3.0 257.043945 3.0 285.03891 2.0 303.050446 100.0 304.052979 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079712 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercitrin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079712 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079712 SCANS=121 129.054657 8.0 303.049561 100.0 304.05246 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079713 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quercitrin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079713 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079713 SCANS=122 137.02301 3.0 153.017715 3.0 165.017761 3.0 229.048737 4.0 257.04364 3.0 285.038788 2.0 303.049622 100.0 304.05249 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079714 PEPMASS=193.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quinic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(C(CC1(C(=O)O)O)O)O)O INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079714 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079714 SCANS=123 101.05999 5.0 111.044083 100.0 121.028099 15.0 129.054092 14.0 139.038513 13.0 147.064377 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079715 PEPMASS=193.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Quinic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1C(C(C(CC1(C(=O)O)O)O)O)O INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079715 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079715 SCANS=124 101.062843 2.0 103.053886 12.0 104.056259 7.0 105.06971 35.0 105.408997 2.0 106.073738 66.0 107.049431 29.0 110.032669 4.0 111.044647 100.0 111.400909 2.0 111.505524 2.0 113.025047 2.0 113.057243 4.0 115.036552 2.0 115.434128 2.0 118.245743 2.0 119.040939 6.0 121.028099 32.0 126.551437 2.0 134.067963 3.0 135.041595 3.0 136.085083 3.0 140.476669 2.0 144.713409 2.0 195.201736 3.0 242.545273 2.0 259.908386 3.0 265.6073 2.0 270.724152 2.0 321.216248 2.0 329.494995 2.0 367.427734 2.0 373.722992 2.0 377.794678 2.0 419.858398 2.0 429.496429 3.0 479.123505 2.0 512.179138 2.0 522.787354 3.0 543.429871 2.0 804.411011 3.0 824.626526 2.0 891.698303 2.0 898.56665 2.0 947.463196 4.0 1016.845093 2.0 1111.743286 2.0 1307.905273 2.0 1325.575317 2.0 1423.756348 2.0 1487.97583 2.0 1501.606812 2.0 1576.043457 7.0 1588.867432 2.0 1637.064819 2.0 1637.343506 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079716 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Rutin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079716 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079716 SCANS=125 129.054565 7.0 147.064896 2.0 303.049927 100.0 304.053009 5.0 465.102051 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079717 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Rutin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079717 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079717 SCANS=126 129.054489 2.0 303.049713 100.0 304.052856 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079719 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Salicylic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079719 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079719 SCANS=128 121.028023 100.0 134.893524 2.0 561.763611 2.0 1180.68103 4.0 1561.872192 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079720 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Saponarin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079720 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079720 SCANS=129 311.055725 2.0 312.05835 2.0 432.100311 2.0 433.102539 4.0 595.157104 100.0 596.158386 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079721 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Saponarin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079721 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079721 SCANS=130 85.028236 4.0 267.065155 2.0 271.06015 7.0 281.080811 2.0 283.06076 100.0 283.099518 4.0 284.064362 4.0 295.060028 7.0 297.075775 2.0 307.060059 2.0 309.039246 2.0 309.075867 15.0 313.071136 73.0 313.081848 4.0 313.111542 3.0 314.073975 4.0 323.091339 20.0 323.103394 2.0 333.075836 4.0 337.070923 43.0 337.10965 2.0 338.074066 3.0 349.070801 17.0 349.083282 2.0 351.086273 6.0 361.070831 17.0 367.081207 8.0 379.081329 22.0 379.094604 2.0 397.091858 12.0 415.102234 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079722 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Saponarin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079722 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079722 SCANS=131 50.98436 2.0 59.012482 2.0 73.028458 3.0 77.039528 6.0 83.013191 3.0 91.019958 2.0 92.02713 4.0 93.035332 6.0 96.053101 2.0 97.028442 2.0 100.016998 6.0 101.019211 2.0 105.033508 9.0 106.038498 3.0 108.017387 4.0 110.032471 2.0 117.034988 20.0 117.04377 2.0 118.03801 8.0 118.224541 3.0 119.040192 2.0 119.049782 6.0 120.053268 3.0 121.030037 4.0 122.031898 4.0 130.623474 2.0 134.03923 2.0 135.043716 6.0 141.462494 2.0 145.029327 5.0 149.023972 15.0 149.032623 3.0 151.004745 4.0 156.058258 3.0 158.036331 2.0 159.046066 4.0 160.04837 2.0 161.023056 6.0 163.004318 3.0 163.031982 2.0 163.039886 14.0 164.046066 3.0 165.005707 4.0 165.017593 5.0 167.022369 2.0 169.065475 4.0 171.081024 2.0 173.024124 3.0 175.003922 4.0 176.007233 4.0 176.214508 2.0 177.016998 5.0 177.021164 4.0 178.023438 2.0 178.998642 13.0 179.034103 3.0 180.001877 3.0 181.005447 4.0 185.025436 2.0 185.0616 3.0 186.028214 5.0 186.067993 3.0 187.068634 3.0 190.998734 3.0 191.03186 6.0 193.039124 3.0 193.042694 3.0 195.044922 2.0 197.059494 2.0 201.053604 4.0 201.063828 2.0 202.900452 3.0 203.033997 5.0 203.046082 2.0 203.825943 2.0 206.02063 4.0 211.070007 2.0 211.075439 2.0 214.060104 2.0 216.072433 2.0 217.016159 2.0 223.039124 4.0 223.069458 2.0 223.077484 3.0 224.075928 2.0 225.020325 3.0 226.057907 8.0 227.072968 4.0 228.038956 4.0 229.041458 3.0 229.052826 3.0 229.140656 3.0 230.017624 4.0 231.021927 4.0 232.027405 2.0 236.048965 3.0 239.067795 4.0 241.039062 2.0 242.046707 3.0 242.053864 3.0 252.075592 3.0 253.016464 3.0 253.050018 3.0 254.048706 3.0 254.054916 3.0 265.053192 3.0 266.054016 3.0 266.068085 2.0 267.028259 2.0 268.038025 8.0 268.06308 3.0 269.045166 29.0 269.05838 2.0 269.069977 3.0 270.049683 18.0 270.062714 2.0 271.050507 23.0 271.061676 5.0 281.046021 37.0 282.052734 64.0 282.073181 2.0 282.767731 2.0 282.96991 2.0 283.059662 100.0 283.073364 8.0 283.094543 2.0 283.814178 2.0 284.062958 52.0 284.072144 7.0 284.07724 4.0 284.373505 3.0 285.066742 71.0 285.078766 9.0 285.095215 3.0 285.105652 2.0 285.111298 2.0 286.068512 2.0 293.044891 7.0 293.053192 5.0 294.049286 6.0 295.024994 23.0 295.039337 2.0 295.052277 7.0 295.059692 2.0 296.025452 9.0 296.031189 4.0 296.037689 2.0 296.065735 9.0 297.029694 15.0 297.039642 100.0 297.051697 10.0 297.066833 5.0 297.081543 3.0 298.043518 91.0 298.053772 11.0 298.060577 5.0 298.072327 3.0 298.083038 2.0 299.046387 100.0 299.060547 7.0 299.089691 2.0 300.049835 2.0 305.444672 5.0 307.058838 2.0 308.038269 2.0 308.057465 2.0 310.043488 10.0 310.049683 2.0 311.042877 14.0 311.057068 34.0 311.070465 6.0 311.801392 2.0 312.059845 45.0 312.071594 5.0 313.061951 56.0 313.073944 5.0 313.487122 2.0 319.055054 2.0 321.038513 2.0 322.04248 2.0 323.045044 3.0 323.057892 6.0 324.056763 4.0 325.061859 8.0 327.049805 4.0 335.05722 4.0 336.056 2.0 340.054474 4.0 341.065826 5.0 342.070221 3.0 343.067993 3.0 343.07489 4.0 349.069214 3.0 355.074554 4.0 385.233337 2.0 460.556305 3.0 468.346161 3.0 475.110626 4.0 569.328796 3.0 603.381958 2.0 630.491821 3.0 674.248291 2.0 698.729004 2.0 712.698364 4.0 719.226685 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079723 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Saponarin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=C2C(OC(C3=CC=C(C=C3)O)=CC2=O)=CC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)=C1[C@]5([H])O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079723 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079723 SCANS=132 63.024231 15.0 64.026489 3.0 65.002899 24.0 66.005676 4.0 68.210892 3.0 68.760307 2.0 68.997307 6.0 69.221512 2.0 71.313164 2.0 77.038742 6.0 78.043343 11.0 78.050171 2.0 79.017891 10.0 81.025414 4.0 81.035316 3.0 88.027687 3.0 88.033546 2.0 89.002029 2.0 92.022324 7.0 92.99884 4.0 93.033813 8.0 93.036217 3.0 94.032051 8.0 94.037376 6.0 95.000809 2.0 95.015442 4.0 105.036858 2.0 107.013199 4.0 107.047623 2.0 108.016068 2.0 109.994339 5.0 110.031212 2.0 111.009933 4.0 113.012672 4.0 117.03466 100.0 117.041832 9.0 117.050629 2.0 117.05954 3.0 117.12355 2.0 118.037697 45.0 118.04583 4.0 118.716957 2.0 119.014702 12.0 119.038589 15.0 119.04232 4.0 119.04998 9.0 121.01886 5.0 121.02935 9.0 121.037437 2.0 122.031487 15.0 123.044662 4.0 125.024208 4.0 131.014236 18.0 131.01799 3.0 132.017349 6.0 133.029205 17.0 135.008698 23.0 135.015594 4.0 135.047195 13.0 136.011597 7.0 136.01712 4.0 137.024323 10.0 137.030487 2.0 144.570358 5.0 146.03096 2.0 147.010834 4.0 147.964127 2.0 148.019165 5.0 149.0242 22.0 149.032349 2.0 150.027786 17.0 150.037537 2.0 151.004227 8.0 151.026474 4.0 151.031326 4.0 152.007095 9.0 153.010895 2.0 156.755005 2.0 159.041199 4.0 159.047394 4.0 159.173492 2.0 160.040955 6.0 160.0495 14.0 161.024979 30.0 161.033524 3.0 161.048386 5.0 161.058258 2.0 162.028381 13.0 162.963806 3.0 163.003525 7.0 163.029984 3.0 163.040176 15.0 163.046661 2.0 163.050903 2.0 163.449265 2.0 164.044708 10.0 164.053162 3.0 165.006226 4.0 165.017166 7.0 165.040237 3.0 165.046173 2.0 165.052216 2.0 166.021942 9.0 166.074234 5.0 168.028488 5.0 168.050568 3.0 169.066849 5.0 170.069534 9.0 170.078674 2.0 171.045715 8.0 172.043579 8.0 172.084686 6.0 172.976578 2.0 173.06282 12.0 173.994476 4.0 174.03299 4.0 175.003983 23.0 175.013229 4.0 175.041092 7.0 176.008484 2.0 176.982376 20.0 176.993225 3.0 177.008652 3.0 177.018433 33.0 177.027893 4.0 177.046036 3.0 177.988876 3.0 178.021072 10.0 178.986633 3.0 178.998672 66.0 179.007736 5.0 179.023865 19.0 179.031296 2.0 179.051224 3.0 179.270676 2.0 179.716553 2.0 180.000778 31.0 181.003937 27.0 181.012695 2.0 181.063171 6.0 181.070709 4.0 181.110672 2.0 182.072357 5.0 182.082886 2.0 183.044006 10.0 183.053909 2.0 183.071045 8.0 183.080597 5.0 185.023438 13.0 185.038055 2.0 185.051468 7.0 185.05983 5.0 186.033203 14.0 186.038513 2.0 186.070587 3.0 187.030014 7.0 190.480194 2.0 191.027084 4.0 193.015213 2.0 193.037582 7.0 194.018097 7.0 194.068985 4.0 195.018021 3.0 195.048676 4.0 195.073654 4.0 196.051117 2.0 197.062363 13.0 197.089142 4.0 198.031097 7.0 198.056274 7.0 198.064056 7.0 198.072784 2.0 199.00032 2.0 199.040222 5.0 200.042969 2.0 201.051743 2.0 203.05896 4.0 203.066666 4.0 207.044922 10.0 207.058075 2.0 208.051605 5.0 209.025879 4.0 209.059433 8.0 210.026184 2.0 210.033447 4.0 210.066818 9.0 211.030716 3.0 211.038574 4.0 211.048157 2.0 211.065994 2.0 211.074036 12.0 211.082809 2.0 212.044174 4.0 213.020874 3.0 213.053711 4.0 215.979828 2.0 216.004211 2.0 216.074066 3.0 216.08316 2.0 219.028717 4.0 219.037964 2.0 223.037872 3.0 223.042923 3.0 225.016083 2.0 225.054352 23.0 226.05925 8.0 226.066132 2.0 226.380646 2.0 227.034332 27.0 227.046585 5.0 227.060989 7.0 227.066177 3.0 227.95929 3.0 228.036911 5.0 228.071243 5.0 228.081757 2.0 229.036301 6.0 229.043594 2.0 236.042099 8.0 236.049835 2.0 237.046219 2.0 237.055466 17.0 237.688812 3.0 238.061234 7.0 239.033112 7.0 239.063248 10.0 239.071518 8.0 239.083084 2.0 239.948334 3.0 240.039017 7.0 240.045029 6.0 240.075287 3.0 241.047333 10.0 241.073853 3.0 242.048203 3.0 243.047897 6.0 244.030304 4.0 249.055771 2.0 251.035065 10.0 252.032455 7.0 253.04805 2.0 254.053345 12.0 254.064804 2.0 254.265503 2.0 255.018723 3.0 255.054352 5.0 255.062897 9.0 255.075562 2.0 256.03418 2.0 257.071533 2.0 265.014587 6.0 265.026001 2.0 266.05307 3.0 268.037445 9.0 268.823547 2.0 269.044128 31.0 269.055756 7.0 269.516144 2.0 270.049316 21.0 270.060669 4.0 271.05072 20.0 281.044983 34.0 281.059174 4.0 282.052856 48.0 282.062927 3.0 282.089539 2.0 283.059082 72.0 283.071014 6.0 283.075836 4.0 283.089813 2.0 284.062561 40.0 284.075287 7.0 284.252563 2.0 285.065887 19.0 285.079651 2.0 286.331543 2.0 286.405579 2.0 293.04599 16.0 293.058502 4.0 294.05069 6.0 295.01886 3.0 295.026459 29.0 295.041565 2.0 295.053497 9.0 295.061737 8.0 296.028625 42.0 296.041962 3.0 296.06366 4.0 297.030304 29.0 297.041931 25.0 297.051605 4.0 297.069061 5.0 297.959778 2.0 298.044586 25.0 298.055389 3.0 298.517761 2.0 299.045715 43.0 299.057404 3.0 299.067078 2.0 309.483521 2.0 310.045471 3.0 310.499512 2.0 311.048828 2.0 311.054749 12.0 311.06665 3.0 311.076874 2.0 312.055237 5.0 312.067719 2.0 313.059021 5.0 313.070221 4.0 313.273224 2.0 324.056244 2.0 324.494446 2.0 329.054504 4.0 335.068909 5.0 364.676819 6.0 393.270355 2.0 404.01886 4.0 422.195099 2.0 448.867004 2.0 454.192688 2.0 459.872772 2.0 488.650757 3.0 511.396729 2.0 530.49469 2.0 538.47876 2.0 568.90564 7.0 596.57489 3.0 597.685791 6.0 597.703674 2.0 631.812988 2.0 653.868408 2.0 667.412354 2.0 683.204285 2.0 692.575806 2.0 696.100769 2.0 705.495667 3.0 709.754639 7.0 766.614868 2.0 788.766357 6.0 794.029785 3.0 800.825684 2.0 813.664795 2.0 813.696228 2.0 833.81604 2.0 892.110657 3.0 895.108398 5.0 904.323853 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079724 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Scopoletin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079724 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079724 SCANS=133 77.038681 3.0 89.038803 2.0 94.041649 3.0 105.033836 3.0 117.033867 2.0 122.036667 11.0 133.029694 100.0 133.055573 4.0 137.060425 29.0 149.060135 6.0 150.03154 9.0 161.023712 2.0 165.055145 6.0 178.027435 72.0 178.057632 3.0 193.050934 72.0 193.082474 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079725 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Scopoletin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079725 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079725 SCANS=134 51.022442 15.0 52.03027 2.0 53.038139 31.0 53.042679 2.0 55.017319 2.0 65.038132 12.0 66.046219 71.0 66.065048 2.0 68.025192 2.0 68.996819 6.0 76.030457 3.0 77.038437 56.0 77.043983 3.0 77.058899 2.0 78.045998 4.0 79.01754 4.0 79.053886 2.0 81.033363 61.0 81.03904 3.0 81.054352 2.0 89.0383 3.0 91.053879 2.0 93.033058 2.0 94.041451 100.0 94.063873 4.0 105.033333 21.0 121.028191 11.0 122.036339 59.0 122.043388 3.0 122.062042 2.0 133.028366 20.0 137.05954 8.0 150.031097 33.0 150.038574 2.0 161.023102 5.0 178.025864 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079726 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Scopoletin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079726 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079726 SCANS=135 50.014648 10.0 51.022598 68.0 51.02705 3.0 52.03027 6.0 53.00172 4.0 53.038319 100.0 53.055241 3.0 54.009579 2.0 55.017448 8.0 63.02264 3.0 65.038353 59.0 65.043228 3.0 66.046219 75.0 66.05117 3.0 68.02536 3.0 68.996788 17.0 75.02269 2.0 76.030502 6.0 77.038353 30.0 78.046051 3.0 79.017563 7.0 81.033302 24.0 93.033348 4.0 94.041138 18.0 105.033302 8.0 121.028282 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079727 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Scopoletin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=O=C1C=CC2=CC(OC)=C(O)C=C2O1 INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079727 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079727 SCANS=136 50.013939 22.0 50.015652 17.0 50.01973 2.0 51.022579 100.0 51.026932 5.0 52.030369 7.0 53.00177 11.0 53.038181 56.0 53.042938 3.0 55.017399 6.0 62.014622 4.0 63.022572 5.0 65.038322 49.0 65.043617 3.0 66.046173 21.0 68.025467 2.0 68.996841 25.0 69.002747 2.0 74.014877 5.0 75.022522 5.0 76.030449 3.0 77.038383 11.0 79.017601 4.0 81.033417 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079728 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Sinapic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079728 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079728 SCANS=137 101.038467 2.0 103.05394 3.0 117.033318 2.0 118.04097 5.0 119.049057 100.0 129.033264 17.0 132.020264 4.0 133.028229 2.0 136.051468 2.0 145.02803 3.0 146.035767 2.0 147.043915 85.0 149.022781 6.0 164.04628 9.0 174.030594 3.0 175.038727 80.0 177.017822 3.0 179.069702 9.0 192.041626 43.0 207.064819 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079729 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Sinapic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079729 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079729 SCANS=138 101.038559 38.0 102.046097 4.0 103.053886 4.0 104.025589 38.0 105.033493 15.0 106.041092 6.0 107.048943 29.0 108.05658 7.0 110.036034 2.0 116.02581 2.0 117.033432 26.0 118.041328 70.0 119.049118 68.0 121.028343 56.0 122.036018 3.0 123.043404 2.0 129.033249 7.0 132.020447 30.0 133.028381 11.0 134.036041 15.0 135.043823 28.0 136.051224 7.0 137.059326 3.0 138.030975 4.0 145.027863 6.0 146.03598 5.0 147.043915 19.0 149.023315 100.0 162.031204 2.0 163.038666 11.0 164.046417 5.0 177.017914 5.0 192.041718 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079730 PEPMASS=343.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Sucrose 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079730 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079730 SCANS=139 101.095444 9.0 102.023079 3.0 102.128227 30.0 103.040176 4.0 110.031036 2.0 116.043327 2.0 127.039001 100.0 128.041992 86.0 133.047256 3.0 141.100433 9.0 141.307968 2.0 144.722107 2.0 145.048965 94.0 145.172684 3.0 145.747208 2.0 146.052795 20.0 147.041275 5.0 163.061005 13.0 163.348145 2.0 164.065186 2.0 170.056 2.0 172.09227 4.0 172.955353 7.0 180.086746 3.0 181.086166 6.0 183.296021 2.0 197.166519 3.0 206.049408 2.0 213.923355 3.0 224.057083 2.0 237.203659 2.0 240.978256 5.0 241.197311 7.0 245.496445 6.0 257.191376 4.0 261.026001 2.0 272.078583 9.0 282.889801 4.0 283.104004 3.0 325.223602 4.0 325.264008 5.0 342.962738 6.0 343.117554 4.0 343.237213 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079731 PEPMASS=343.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Sucrose 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079731 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079731 SCANS=140 101.022568 18.0 101.443993 4.0 102.027008 22.0 109.028992 59.0 109.063339 5.0 110.058899 24.0 110.097214 27.0 112.077667 19.0 115.037407 100.0 115.069679 6.0 127.038811 97.0 127.074951 6.0 128.039398 20.0 131.946411 48.0 131.977798 4.0 131.997513 2.0 134.956985 66.0 143.59639 2.0 143.956924 36.0 153.054504 30.0 154.883926 36.0 163.094116 10.0 164.907516 16.0 170.969406 26.0 181.103714 32.0 183.489777 4.0 184.906219 27.0 188.069855 30.0 196.98822 6.0 200.43483 10.0 240.568787 14.0 248.887177 55.0 312.162628 24.0 1071.703369 10.0 1616.839478 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079732 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Tamarixetin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079732 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079732 SCANS=141 153.018173 2.0 274.047272 3.0 285.039337 3.0 302.042603 15.0 317.067322 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079733 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Tamarixetin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079733 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079733 SCANS=142 65.038193 8.0 68.996643 5.0 92.025459 22.0 93.033218 18.0 94.041039 2.0 109.028198 2.0 120.020348 2.0 121.02816 12.0 122.035927 4.0 123.043877 2.0 124.015427 2.0 126.030899 9.0 127.054123 2.0 136.015442 2.0 137.023056 4.0 151.038849 3.0 152.010239 3.0 153.018448 100.0 153.047104 4.0 155.048965 3.0 161.059235 2.0 165.018082 3.0 166.026245 2.0 172.051865 2.0 173.05954 4.0 179.033966 3.0 183.044083 4.0 187.038879 2.0 189.05452 3.0 190.062332 2.0 192.041595 2.0 200.046677 6.0 201.054565 10.0 203.033783 15.0 204.041687 2.0 217.049454 30.0 217.059296 2.0 218.057144 7.0 219.028915 6.0 228.041641 24.0 228.05127 2.0 229.049438 23.0 229.059494 2.0 231.028549 8.0 245.044479 30.0 245.053894 2.0 246.052383 14.0 256.036499 3.0 257.04425 8.0 259.023468 2.0 260.031708 3.0 273.039398 16.0 274.047211 13.0 284.031311 3.0 285.03949 12.0 301.033752 3.0 302.042206 16.0 317.064941 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079734 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Tamarixetin 60eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079734 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079734 SCANS=143 51.023178 3.0 52.03112 2.0 53.038898 4.0 55.018139 10.0 63.0233 5.0 64.031181 11.0 65.039078 51.0 65.044746 3.0 66.046867 14.0 67.018372 20.0 67.054703 2.0 68.026093 3.0 68.99762 46.0 69.003571 3.0 69.034111 17.0 77.039101 14.0 78.010803 2.0 78.047417 2.0 79.018387 4.0 79.054771 3.0 80.026207 2.0 81.034149 13.0 83.013382 3.0 85.029243 3.0 89.039398 2.0 91.018272 2.0 91.055077 9.0 92.026398 54.0 92.032829 3.0 93.034172 15.0 94.041939 12.0 95.013237 4.0 96.02121 8.0 97.029007 6.0 101.039284 2.0 102.047028 3.0 103.054909 8.0 105.034233 7.0 105.070503 8.0 107.05014 3.0 108.02137 12.0 109.029182 8.0 111.008469 8.0 115.055099 24.0 115.06292 2.0 116.062866 6.0 117.070824 4.0 118.042061 2.0 119.013443 2.0 119.049927 4.0 121.029312 19.0 121.065552 3.0 122.037231 10.0 123.044884 4.0 124.016312 15.0 126.032059 12.0 126.047157 2.0 127.055 16.0 128.063019 3.0 129.034576 2.0 131.050003 8.0 133.029358 3.0 133.065826 4.0 134.037094 3.0 135.045135 2.0 136.016251 5.0 137.024155 15.0 143.05011 3.0 144.057693 7.0 145.029099 2.0 145.06572 2.0 146.037262 2.0 147.044907 15.0 148.052917 2.0 151.039764 2.0 152.011292 4.0 153.019257 100.0 153.027115 6.0 155.050049 14.0 157.029297 2.0 159.044388 2.0 160.052658 2.0 161.024185 3.0 161.06073 10.0 163.039795 6.0 171.044983 14.0 172.052704 4.0 173.060745 5.0 174.032578 2.0 175.03978 10.0 176.047806 2.0 177.018906 3.0 177.055847 2.0 179.034897 7.0 183.045135 6.0 185.024368 2.0 187.039825 6.0 189.055435 10.0 191.034897 3.0 192.042648 4.0 193.014328 2.0 199.039642 6.0 200.047668 7.0 201.05545 4.0 203.034927 39.0 203.044846 3.0 211.039856 2.0 216.042435 2.0 217.050674 51.0 217.060806 4.0 219.029602 12.0 227.034637 6.0 228.042694 9.0 229.050537 11.0 231.029953 5.0 245.045593 32.0 245.055984 3.0 257.044647 2.0 285.039978 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079735 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Tamarixetin 80eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=OC1=CC(O)=C(C(C(O)=C(C2=CC=C(OC)C(O)=C2)O3)=O)C3=C1 INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079735 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079735 SCANS=144 50.0154 15.0 51.023201 18.0 52.031029 10.0 53.002441 3.0 53.038921 15.0 55.018181 22.0 55.02346 2.0 63.023369 27.0 63.02916 2.0 64.031151 26.0 64.036774 2.0 65.039093 82.0 65.044617 5.0 66.04686 23.0 66.052879 2.0 67.018311 30.0 67.024246 2.0 67.054733 2.0 68.026062 7.0 68.997673 100.0 69.003281 6.0 69.034012 25.0 69.040268 3.0 75.023468 5.0 76.031372 2.0 77.03923 49.0 77.045578 2.0 78.010643 7.0 78.046959 5.0 79.018433 8.0 79.054893 9.0 80.02652 3.0 81.034103 26.0 81.040337 2.0 83.013496 3.0 85.029152 4.0 89.039238 13.0 90.04734 2.0 91.018463 8.0 91.055023 27.0 91.062088 2.0 92.026237 26.0 92.033089 2.0 92.997749 4.0 93.03418 8.0 94.042038 8.0 95.013512 5.0 96.021332 13.0 97.029198 6.0 101.039413 8.0 102.04731 4.0 103.054993 13.0 105.034233 9.0 105.070572 8.0 107.013893 2.0 107.050217 3.0 108.021263 12.0 109.029243 4.0 111.008438 9.0 115.055077 50.0 115.06263 3.0 116.062859 2.0 118.04245 3.0 119.013847 2.0 119.049828 4.0 121.029289 9.0 122.037132 2.0 123.044968 3.0 124.016327 10.0 126.032021 3.0 126.047409 6.0 127.055222 17.0 128.062714 3.0 129.034363 3.0 131.050079 7.0 133.029465 3.0 133.066055 2.0 135.044983 2.0 136.016357 2.0 137.024033 11.0 143.050064 4.0 144.057785 2.0 145.029449 4.0 147.044876 10.0 153.019257 29.0 153.027557 2.0 155.050064 9.0 157.029694 2.0 160.053391 2.0 161.024338 4.0 161.060287 3.0 163.039764 4.0 171.044846 9.0 175.040253 4.0 187.039505 2.0 189.055603 2.0 199.039581 2.0 203.034866 9.0 217.05072 6.0 219.029419 2.0 227.034973 2.0 245.045029 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079736 PEPMASS=437.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Trilobatin 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2 INCHIAUX=GSTCPEBQYSOEHV-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079736 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079736 SCANS=145 107.049019 100.0 108.052338 2.0 127.038689 3.0 149.059586 5.0 169.049454 24.0 235.059402 2.0 275.091095 41.0 287.091064 2.0 317.101257 2.0 341.10144 2.0 353.101471 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079737 PEPMASS=437.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Trilobatin 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2 INCHIAUX=GSTCPEBQYSOEHV-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079737 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079737 SCANS=146 107.04911 100.0 127.039032 2.0 151.038712 3.0 169.049316 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079738 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Vanillic acid 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)C(=O)O)O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079738 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079738 SCANS=147 107.048233 3.0 108.020752 15.0 109.028389 20.0 110.036339 93.0 123.044182 47.0 124.05175 10.0 125.05986 31.0 136.014786 10.0 137.023636 3.0 151.038773 100.0 169.048874 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079739 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Vanillic acid 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)C(=O)O)O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079739 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079739 SCANS=148 108.020447 100.0 109.027847 70.0 110.035629 65.0 123.044006 5.0 124.050888 4.0 136.014923 4.0 151.038177 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079740 PEPMASS=155.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Vanillyl alcohol 20eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)CO)O INCHI=InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 INCHIAUX=ZENOXNGFMSCLLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079740 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079740 SCANS=149 100.932228 41.0 100.978661 2.0 108.959427 48.0 109.028282 38.0 109.061989 45.0 109.955368 13.0 111.009918 16.0 111.041573 20.0 112.05088 36.0 112.083412 2.0 112.507538 12.0 113.110939 15.0 113.963387 5.0 114.295624 9.0 114.324928 2.0 114.978439 9.0 115.961983 22.0 118.917717 20.0 122.556313 2.0 123.038277 19.0 123.258186 6.0 124.046516 31.0 126.065399 16.0 127.052933 13.0 128.061035 21.0 136.046219 33.0 137.021896 13.0 137.053146 28.0 137.091217 2.0 137.149673 18.0 137.283875 7.0 138.066574 23.0 139.054993 16.0 154.058685 25.0 155.03241 43.0 155.086304 2.0 155.154099 100.0 156.048889 10.0 157.074753 11.0 162.89888 6.0 175.91153 23.0 181.065903 8.0 225.054535 10.0 270.15451 12.0 1112.496216 3.0 1257.110474 11.0 1665.508545 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00012079741 PEPMASS=155.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PHENOLICSDB NAME=Vanillyl alcohol 40eV [M+H]+ PI=Jessica Cooperstone DATACOLLECTOR=DOI:10.5281/zenodo.8409038 SMILES=COC1=C(C=CC(=C1)CO)O INCHI=InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 INCHIAUX=ZENOXNGFMSCLLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012079741 USI=mzspec:GNPS:PHENOLICSDB:accession:CCMSLIB00012079741 SCANS=150 101.038368 13.0 102.046539 48.0 102.075699 3.0 114.042648 20.0 114.117882 9.0 115.053879 47.0 116.05426 33.0 118.919823 69.0 118.952782 4.0 119.032707 3.0 119.094528 7.0 119.282967 2.0 126.047699 66.0 127.056152 85.0 127.088516 3.0 128.063675 100.0 128.121307 2.0 128.359863 5.0 128.702515 8.0 128.999847 5.0 137.056213 31.0 138.92247 8.0 139.055084 41.0 140.060806 23.0 141.284943 5.0 151.051804 17.0 152.059845 61.0 153.062607 30.0 155.044083 13.0 160.167053 5.0 167.047363 42.0 168.060791 24.0 469.144257 15.0 469.195007 2.0 473.220032 14.0 894.346008 3.0 1007.553406 5.0 1352.238525 11.0 END IONS