BEGIN IONS TITLE=CCMSLIB00013639414 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639414 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639414 SCANS=1 72.936996 590.0 77.0383 31630.0 78.0466 1200.0 79.053802 4770.0 81.069298 1600.0 91.0541 9850.0 93.070396 3400.0 103.054604 11300.0 105.069801 6690.0 107.048798 1100.0 115.054398 1900.0 121.064598 7740.0 131.0495 980.0 133.065201 830.0 177.054703 11000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639415 PEPMASS=163.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Umbelliferon [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639415 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639415 SCANS=1 72.936996 160.0 77.038597 5420.0 79.053703 120.0 91.054298 2720.0 107.0495 2100.0 119.050301 920.0 135.041595 110.0 163.038803 790.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639416 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Scopoletin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013639416 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639416 SCANS=1 77.038002 49100.0 79.053398 4400.0 81.032898 36500.0 89.038002 10000.0 91.053398 7000.0 94.040703 100000.0 105.032997 37400.0 107.048203 4400.0 121.028099 8000.0 122.035797 159000.0 133.028107 183000.0 134.036194 3300.0 137.059296 81000.0 150.030807 128600.0 161.022903 6800.0 178.025696 152400.0 193.049393 12000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639417 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Esculin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639417 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639417 SCANS=1 77.0383 73000.0 85.027901 84000.0 105.033096 67000.0 123.0438 719000.0 133.028198 507000.0 135.044006 67000.0 151.038696 150000.0 179.033798 2416000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639418 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Coumarin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=CC=CC2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639418 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639418 SCANS=1 75.0233 1500.0 77.039101 9900.0 91.054703 34690.0 103.054604 17400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639419 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Aesculetin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013639419 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639419 SCANS=1 77.038399 168600.0 89.0383 19000.0 95.048897 8300.0 105.032898 49100.0 123.0439 197600.0 133.028107 81900.0 135.0439 12000.0 151.038895 10000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639420 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringenin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013639420 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639420 SCANS=1 70.711899 230.0 75.025497 270.0 77.037598 160.0 84.958397 250.0 91.053299 1390.0 107.050201 390.0 119.049004 2700.0 120.8843 110.0 123.0457 160.0 125.026497 150.0 128.060501 290.0 135.007004 310.0 136.904999 360.0 139.869293 340.0 140.9151 310.0 147.044205 2200.0 151.039993 320.0 153.018906 7720.0 156.094894 160.0 156.889404 130.0 161.057404 130.0 167.847305 380.0 195.041397 170.0 211.798904 270.0 214.917297 110.0 273.075409 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639421 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hesperidin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639421 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639421 SCANS=1 71.0494 11600.0 73.029099 610.0 85.028503 14500.0 111.044403 940.0 129.054703 3070.0 147.067093 830.0 149.059402 640.0 153.018494 8200.0 165.018997 2200.0 177.054596 8380.0 179.036804 670.0 191.033493 690.0 195.029495 8200.0 203.0345 810.0 207.065704 590.0 219.029694 2920.0 245.043594 2600.0 246.048096 580.0 263.055389 6900.0 281.065399 1100.0 285.075409 580.0 287.053986 570.0 303.086395 36160.0 304.088501 1000.0 305.065796 740.0 315.088013 2100.0 327.087097 960.0 345.096405 3790.0 369.09671 5250.0 381.097504 830.0 395.111115 1960.0 413.123199 3220.0 431.134003 1600.0 447.12851 670.0 449.14801 1800.0 465.139313 1800.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639422 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neohesperidin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639422 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639422 SCANS=1 71.049004 80000.0 85.028297 101000.0 127.038696 4000.0 129.054504 28900.0 147.064606 6000.0 151.074997 5100.0 153.018097 52900.0 165.017395 11000.0 177.054504 55500.0 179.033707 7900.0 191.0336 4100.0 195.028793 90000.0 203.033707 5700.0 219.028198 31700.0 231.028397 8700.0 243.029404 3900.0 245.043701 17000.0 261.039093 13000.0 263.055115 42100.0 279.048798 4400.0 281.06601 9700.0 285.075806 4100.0 303.085907 231000.0 304.089386 7700.0 305.065399 5500.0 315.086395 27000.0 327.086609 14000.0 345.096893 35200.0 369.096405 32000.0 381.096313 10000.0 393.096191 3800.0 395.112488 11000.0 411.105713 10000.0 413.12381 25800.0 429.117004 11000.0 431.132996 12000.0 447.128387 12000.0 449.143799 14000.0 465.137085 7200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639423 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Taxifolin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639423 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639423 SCANS=1 77.038597 50800.0 81.033401 5900.0 83.012802 4000.0 89.038498 14000.0 93.0336 16000.0 95.049202 21000.0 97.028297 6300.0 105.033699 25000.0 107.0494 4900.0 109.028801 4600.0 111.043999 16800.0 115.054604 7500.0 117.033401 3900.0 121.028503 69700.0 123.044197 228300.0 127.054199 5700.0 128.062393 11000.0 129.069702 10000.0 133.028397 18000.0 135.043793 14000.0 137.023193 6400.0 139.0392 26000.0 141.070099 4500.0 143.0495 4500.0 147.044098 8900.0 149.023499 149000.0 150.031403 6400.0 151.038803 6600.0 153.018494 204300.0 157.064896 23000.0 161.023499 15400.0 163.039505 4700.0 167.034103 20700.0 171.044907 5000.0 175.075302 4700.0 184.0522 6000.0 185.059692 39000.0 195.028107 9500.0 203.070801 5100.0 213.054703 46500.0 231.065704 97000.0 241.049103 14000.0 258.052704 8300.0 259.059814 21000.0 287.053406 6700.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639424 PEPMASS=613.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Nehosperidin_Dihydrochalcone [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C3=CC(O)=C(C(CCC4=CC(O)=C(OC)C=C4)=O)C(O)=C3 INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639424 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639424 SCANS=1 71.0485 11000.0 85.027702 23000.0 127.0382 13000.0 129.053802 11000.0 137.059097 68100.0 151.038193 7400.0 169.048706 5800.0 179.069595 212600.0 191.069 6100.0 193.048904 7800.0 219.064102 26100.0 237.074997 8500.0 255.085495 5600.0 287.091705 14000.0 289.10611 6200.0 305.10141 126200.0 306.104401 4400.0 311.09079 3600.0 329.101593 26100.0 347.112213 47400.0 371.112701 27000.0 397.127991 48000.0 413.122589 3800.0 415.138611 27800.0 433.149414 38000.0 451.15979 16000.0 467.15329 4500.0 475.160492 3800.0 541.170288 5200.0 559.180603 6900.0 577.190918 4000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639425 PEPMASS=303.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,6?-Dihydroxy-4,4?-dimethoxydihydrochalcone [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=1C(O)=CC(OC)=CC1O)CCC2=CC=C(OC)C=C2 INCHI=InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3 INCHIAUX=VVDZZNWYISOIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639425 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639425 SCANS=1 77.037598 1800.0 78.045303 750.0 91.054199 1800.0 121.064796 42500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639426 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013639426 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639426 SCANS=1 77.0383 2200.0 79.054398 600.0 81.033501 780.0 91.053802 930.0 93.033302 1300.0 105.033798 950.0 107.049202 1400.0 111.008003 640.0 121.028503 5210.0 127.053802 750.0 128.061996 940.0 137.023193 1700.0 143.049393 650.0 145.064407 670.0 147.045105 1400.0 153.018707 8980.0 157.063904 820.0 165.018707 940.0 171.044296 1000.0 213.054794 2600.0 231.064804 1500.0 258.0513 2340.0 259.062286 680.0 287.054901 30000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639427 PEPMASS=479.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639427 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639427 SCANS=1 71.012497 6800.0 73.028397 16000.0 85.028397 27000.0 95.012604 5900.0 113.023399 14000.0 121.028801 3600.0 137.023804 10000.0 141.0186 4300.0 153.018799 12000.0 165.018295 8000.0 201.056107 5200.0 229.0504 10000.0 257.045502 10000.0 274.046692 3900.0 285.039612 6500.0 303.051392 219000.0 304.053711 6400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639428 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639428 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639428 SCANS=1 81.033302 20000.0 85.028503 130000.0 97.028603 43000.0 127.038902 24000.0 153.018295 27000.0 165.018402 22000.0 229.049606 30000.0 257.044495 25000.0 303.049591 1148000.0 304.053314 44000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639429 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hyperoside [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639429 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639429 SCANS=1 73.027802 17000.0 85.027901 45000.0 91.038498 31000.0 97.028 27000.0 137.022995 14000.0 153.0177 13000.0 229.049103 18000.0 257.044006 13000.0 303.049286 694000.0 304.052094 22000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639430 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013639430 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639430 SCANS=1 84.958702 130.0 91.051903 130.0 92.022499 380.0 94.0411 270.0 101.061096 140.0 111.007301 340.0 121.026802 670.0 122.031197 260.0 122.890404 210.0 131.048004 190.0 139.037598 130.0 151.039703 470.0 152.012802 300.0 153.017502 3540.0 165.019699 430.0 184.048706 230.0 185.059799 250.0 190.025299 170.0 192.039093 270.0 201.052094 610.0 203.036606 190.0 213.051804 160.0 215.026001 220.0 217.047607 310.0 218.057602 300.0 219.031296 130.0 228.0448 820.0 229.047897 2490.0 231.029404 230.0 233.044296 340.0 239.031799 160.0 243.060699 190.0 245.042801 1470.0 246.049896 1630.0 256.036896 210.0 257.041687 2880.0 259.02121 620.0 260.029388 550.0 271.055511 410.0 273.037811 1570.0 274.045502 3450.0 284.024414 300.0 285.038696 1910.0 286.042999 600.0 288.064209 580.0 289.070007 160.0 301.029694 310.0 302.041107 8330.0 303.045197 190.0 317.064514 3200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639431 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Astilbin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639431 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639431 SCANS=1 71.048798 19800.0 75.0439 700.0 83.049004 1720.0 85.028198 23460.0 87.043602 710.0 111.043503 910.0 123.043701 10970.0 125.023201 420.0 127.040001 470.0 129.054596 3840.0 133.029602 460.0 135.044098 2640.0 137.023697 790.0 139.038605 890.0 147.043304 1480.0 149.023102 3390.0 151.039902 1100.0 153.018799 6970.0 161.023697 2610.0 165.018204 5980.0 167.031998 730.0 175.037994 700.0 177.0177 2320.0 179.034103 1510.0 181.063797 400.0 185.0616 450.0 191.033401 990.0 195.029099 6640.0 203.034195 1300.0 215.031403 680.0 217.050705 1080.0 219.028107 2360.0 231.067902 3500.0 237.049698 470.0 241.048904 1100.0 245.044296 4290.0 247.059906 520.0 247.424805 490.0 250.066193 430.0 255.066299 2940.0 258.053589 530.0 259.058807 3180.0 263.05481 5290.0 271.060699 1200.0 273.076508 1000.0 281.065399 2860.0 283.060211 1800.0 287.053497 2510.0 297.075989 1100.0 299.076385 1630.0 300.058502 450.0 301.071503 4670.0 305.066711 2000.0 311.056885 1200.0 317.063385 400.0 323.091309 1300.0 325.070404 4670.0 329.067291 2400.0 347.078094 1500.0 351.088104 1200.0 353.066315 520.0 361.072205 450.0 369.09729 1900.0 371.078094 530.0 387.107391 600.0 397.095306 2230.0 415.102997 1900.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639432 PEPMASS=451.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoastilbin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639432 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639432 SCANS=1 70.036903 110.0 71.048599 3460.0 85.029404 3130.0 91.054398 380.0 101.937202 130.0 109.028702 200.0 111.044502 170.0 123.044296 1060.0 129.054794 870.0 142.952103 440.0 147.066299 140.0 149.026001 370.0 153.014999 480.0 177.014999 190.0 179.033905 230.0 185.057602 520.0 189.054794 130.0 195.027893 200.0 207.033493 160.0 209.060699 290.0 213.056 150.0 217.087997 240.0 231.066895 110.0 245.046005 250.0 247.062103 180.0 259.06189 1020.0 271.060394 200.0 283.058197 280.0 285.041809 180.0 286.96701 360.0 288.065308 110.0 288.789001 130.0 299.059296 760.0 301.067902 630.0 305.064911 230.0 311.05719 450.0 327.799286 160.0 329.069305 110.0 331.7034 210.0 348.971008 200.0 351.08371 140.0 353.063202 560.0 355.080994 200.0 379.080688 110.0 404.770294 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639433 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639433 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639433 SCANS=1 71.049301 2450.0 77.0392 190.0 79.016197 490.0 83.049599 300.0 85.028603 4800.0 89.038101 270.0 99.042999 260.0 105.034302 500.0 111.045998 200.0 121.027397 490.0 123.044296 1910.0 129.054901 630.0 130.087402 280.0 135.043304 790.0 151.039505 580.0 153.0177 1640.0 159.041794 210.0 161.020996 620.0 163.037704 360.0 165.017395 770.0 165.989304 170.0 167.032593 150.0 169.054901 180.0 171.0811 300.0 173.0177 530.0 175.038605 160.0 177.016098 550.0 179.037201 430.0 181.065903 160.0 191.037094 620.0 193.051102 110.0 195.029297 2020.0 195.435394 110.0 196.5289 140.0 201.054306 360.0 202.244293 100.0 203.035004 750.0 211.037796 220.0 213.051498 380.0 215.030899 290.0 216.036102 510.0 217.052094 460.0 219.067505 1030.0 227.072006 300.0 231.065506 470.0 233.045395 140.0 237.055801 310.0 245.044907 1830.0 247.062195 280.0 251.067398 340.0 255.063599 310.0 255.892899 290.0 257.085205 100.0 258.138702 160.0 259.060486 1230.0 263.05661 1580.0 266.295502 210.0 267.069092 160.0 271.061707 160.0 272.063507 140.0 273.077515 450.0 277.08609 500.0 281.01001 160.0 282.133514 120.0 283.058014 1160.0 287.054291 800.0 292.842804 120.0 295.09729 350.0 297.076996 120.0 299.0578 290.0 301.071594 2690.0 305.068207 940.0 307.06311 160.0 309.076508 160.0 311.054688 180.0 313.068207 240.0 315.051788 340.0 315.79541 280.0 317.0672 530.0 322.963898 220.0 323.092194 950.0 324.062897 230.0 325.069702 390.0 327.050903 230.0 329.071503 390.0 341.098602 260.0 343.080292 170.0 351.086914 530.0 353.066193 270.0 358.987213 140.0 369.094208 400.0 371.074188 110.0 372.080688 220.0 379.084198 470.0 397.09201 720.0 398.09729 300.0 415.106598 400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639434 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoastilbin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639434 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639434 SCANS=1 71.048897 2120.0 81.068001 200.0 85.0308 710.0 123.042503 440.0 145.065903 340.0 147.066101 250.0 153.018494 520.0 165.019501 150.0 177.024307 110.0 191.033203 210.0 195.029495 150.0 203.0354 150.0 212.839798 110.0 217.050003 180.0 219.070297 170.0 228.888306 130.0 231.064102 640.0 245.041107 350.0 259.063599 520.0 263.053101 440.0 283.060211 310.0 287.057007 300.0 299.0755 540.0 301.07489 230.0 301.793701 230.0 305.06601 690.0 317.0672 100.0 325.06839 140.0 329.073608 610.0 351.091095 160.0 359.787506 120.0 369.09729 140.0 414.387085 120.0 415.102509 250.0 434.294006 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639435 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=S-N6-succinyladenosine [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 INCHIAUX=VKGZCEJTCKHMRL-VWJPMABRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639435 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639435 SCANS=1 119.035599 6900.0 121.051399 7000.0 136.062393 88000.0 148.062195 23000.0 162.078094 127000.0 188.057205 75800.0 192.052795 59900.0 206.067596 28000.0 234.0625 52300.0 252.073395 353000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639436 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639436 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639436 SCANS=1 73.028397 120000.0 85.028397 130000.0 119.0355 150000.0 121.051003 140000.0 135.066803 160000.0 136.062103 1540000.0 148.061996 530000.0 162.077805 2690000.0 188.057098 1230000.0 192.052002 1340000.0 206.067596 520000.0 234.0625 960000.0 252.073303 5850000.0 384.114899 420000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639437 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639437 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639437 SCANS=1 103.053703 1100.0 105.069397 950.0 115.054604 4600.0 117.057198 5000.0 118.064697 55500.0 130.064896 51900.0 131.072495 6100.0 132.080307 14700.0 140.049301 1000.0 142.064896 8100.0 143.072098 3300.0 144.080307 12500.0 146.059692 25300.0 160.075302 22700.0 170.059494 42100.0 188.070297 20900.0 206.080902 6400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639438 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Val-Glu [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](NC([C@H](C(C)C)N)=O)(CCC(O)=O)C(O)=O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1 INCHIAUX=UPJONISHZRADBH-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639438 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639438 SCANS=1 72.080299 1087000.0 84.043999 110000.0 102.054398 33000.0 130.049805 39000.0 148.060394 49000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639439 PEPMASS=269.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639439 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639439 SCANS=1 70.027603 3600.0 77.037903 5600.0 87.054604 2800.0 91.053596 43900.0 95.047997 17800.0 107.048698 5700.0 118.064903 2100.0 119.048401 28600.0 121.063904 3000.0 123.043297 37500.0 135.0672 1900.0 136.075195 98800.0 147.043503 16800.0 160.075897 3800.0 165.054199 60700.0 178.086105 2800.0 182.080795 26300.0 223.106598 4700.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639440 PEPMASS=187.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Trans-cinnamic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=CC=C1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639440 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639440 SCANS=1 80.9645 1100.0 117.000298 49200.0 141.000305 23300.0 143.016205 18800.0 187.006104 5400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639441 PEPMASS=205.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenyllactic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC=1C=CC=CC1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639441 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639441 SCANS=1 77.038101 750.0 84.959503 710.0 91.054703 7130.0 117.0009 460.0 129.000702 460.0 131.016907 1200.0 156.996597 1200.0 159.012604 25350.0 187.006607 910.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639442 PEPMASS=191.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Hydroxyphenylacetic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639442 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639442 SCANS=1 77.0383 590.0 90.985901 550.0 105.002502 180.0 107.050301 800.0 108.053398 480.0 117.002098 1370.0 118.978996 320.0 129.002197 210.0 131.353699 130.0 144.996094 450.0 147.011505 7960.0 158.617905 160.0 163.007904 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639443 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-(3,4-dihydroxyphenyl)-2-Hydroxypropanoic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) INCHIAUX=PAFLSMZLRSPALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639443 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639443 SCANS=1 118.982399 420.0 130.980194 270.0 144.9944 400.0 147.983398 3754.0 148.091095 63.0 149.060898 92.0 149.972198 270.0 159.378494 64.0 160.992203 400.0 163.006104 430.0 172.992905 990.0 175.007095 270.0 177.965897 428.0 179.972305 150.0 189.991898 204.0 191.001495 2634.0 193.034302 400.0 220.011993 190.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639444 PEPMASS=218.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Hydroxyphenylpyruvic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639444 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639444 SCANS=1 84.959801 1230.0 117.001801 210.0 118.981102 130.0 128.873795 160.0 144.997101 540.0 147.012299 2200.0 171.983398 830.0 172.991898 980.0 175.0065 1800.0 175.999603 170.0 186.852493 220.0 189.072601 260.0 202.970596 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639446 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-Indoleacrylic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CNC=2C=CC=CC12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) INCHIAUX=PLVPPLCLBIEYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639446 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639446 SCANS=1 97.990402 190.0 115.052498 450.0 118.063797 380.0 127.868202 200.0 142.063904 1280.0 146.056702 110.0 156.009201 100.0 170.058594 2090.0 170.561996 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639449 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Gentisique_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=CC=C1O 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=CCMSLIB00013639449 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639449 SCANS=1 103.950996 210.0 109.028099 2680.0 109.9664 220.0 137.023499 5590.0 154.911407 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639450 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2,3-Dihydroxybenzoic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=C(O)C1O 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=CCMSLIB00013639450 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639450 SCANS=1 107.011803 690.0 109.027199 1110.0 109.382103 88.0 111.044403 120.0 123.893501 330.0 124.970299 300.0 137.0233 696.0 137.846695 145.0 140.378998 63.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639451 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Gamma-resorcylic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C(O)=CC=CC1O 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=CCMSLIB00013639451 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639451 SCANS=1 81.033302 2380.0 85.944504 200.0 107.013702 720.0 109.027 2260.0 137.022903 10720.0 138.025894 200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639452 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=p-hydroxybenzoic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639452 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639452 SCANS=1 77.038399 1970.0 93.033203 1300.0 95.048698 1240.0 121.028702 790.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639453 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Vanillic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C(OC)=C1 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=CCMSLIB00013639453 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639453 SCANS=1 93.033096 1010.0 96.938599 300.0 112.923599 110.0 122.949799 500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639454 PEPMASS=208.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Gallic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639454 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639454 SCANS=1 90.985001 3680.0 92.963402 300.0 106.980698 310.0 118.980202 5120.0 120.996498 110.0 146.975906 5490.0 162.969803 580.0 163.979996 100.0 164.985901 5370.0 208.975006 2300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639455 PEPMASS=165.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=p-coumaric_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639455 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639455 SCANS=1 102.943802 190.0 116.570503 56.0 119.048698 1207.0 120.906197 63.0 121.023697 150.0 147.042496 829.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639456 PEPMASS=355.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639456 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639456 SCANS=1 77.039001 13000.0 89.039001 82000.0 107.049698 19000.0 117.033897 109000.0 135.0448 147000.0 145.029099 138000.0 163.039795 666000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639457 PEPMASS=176.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Salicylic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=CC1O 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=CCMSLIB00013639457 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639457 SCANS=1 96.9589 170.0 105.071602 100.0 132.996994 4880.0 133.367096 160.0 133.921906 150.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639458 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639458 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639458 SCANS=1 77.038399 2620.0 78.234497 120.0 79.053101 300.0 80.024803 370.0 84.959198 2360.0 85.864601 130.0 92.024597 270.0 93.0336 590.0 94.043297 120.0 95.049301 2050.0 97.028397 2400.0 107.012398 180.0 108.020401 250.0 108.960602 270.0 109.897797 180.0 110.034401 240.0 124.894302 490.0 125.023399 2660.0 140.0466 4650.0 167.030594 130.0 181.053696 430.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639459 PEPMASS=156.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Succinic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CCC(=O)O INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639459 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639459 SCANS=1 84.971802 120.0 100.951401 240.0 110.975304 6870.0 111.572502 280.0 111.897499 150.0 112.386803 130.0 112.990601 180.0 138.969193 300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639460 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639460 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639460 SCANS=1 96.068001 390.0 104.916901 290.0 107.048203 270.0 108.053398 210.0 117.0326 190.0 122.967903 330.0 132.938904 170.0 136.868896 200.0 145.026794 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639461 PEPMASS=218.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639461 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639461 SCANS=1 77.0382 730.0 80.963799 740.0 84.959396 460.0 90.984001 650.0 102.985001 1400.0 104.963303 1200.0 112.920898 460.0 114.985001 500.0 117.000603 2380.0 118.980202 2890.0 129.000397 5140.0 130.980392 5110.0 144.995499 10500.0 147.983307 370.0 148.990906 4610.0 156.996201 19610.0 171.982407 3600.0 172.990402 21630.0 175.006699 7000.0 176.985199 770.0 200.986298 3200.0 218.996002 3100.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639462 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_vanillate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639462 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639462 SCANS=1 77.0373 1150.0 79.0541 340.0 81.033203 870.0 82.041199 230.0 84.959099 210.0 93.033302 8990.0 94.085503 160.0 95.048401 250.0 108.020203 1100.0 109.027901 150.0 110.036301 2250.0 123.043602 1080.0 125.059502 1350.0 136.018295 370.0 137.892197 250.0 151.039902 1300.0 151.454803 160.0 153.019394 180.0 164.959106 140.0 169.048492 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639463 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639463 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639463 SCANS=1 77.038597 270.0 79.054199 720.0 81.000702 220.0 89.038002 2300.0 107.047401 330.0 117.0326 1070.0 132.902298 270.0 135.043793 420.0 145.027695 190.0 148.046799 130.0 149.902206 210.0 163.038498 2120.0 165.019608 230.0 207.977005 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639464 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_protocatechuate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 INCHIAUX=KBPUBCVJHFXPOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639464 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639464 SCANS=1 114.947403 28.0 137.094696 391.0 137.964905 122.0 139.545807 12.0 150.982101 163.0 164.484406 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639465 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639465 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639465 SCANS=1 77.038902 48000.0 78.0467 102000.0 89.038902 463000.0 91.054604 25000.0 105.033798 23000.0 106.041702 36000.0 117.033997 194000.0 134.036804 71500.0 145.029404 61600.0 149.060394 43000.0 177.054993 11000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639466 PEPMASS=162.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tryptophol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639466 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639466 SCANS=1 77.037903 7900.0 89.037598 1300.0 90.0457 2600.0 91.053299 19100.0 101.037399 1900.0 103.0532 2500.0 104.047798 1200.0 115.0532 30800.0 116.060799 7200.0 117.068901 45770.0 118.063499 1800.0 127.053596 22200.0 128.048492 4000.0 129.056595 810.0 130.064301 20600.0 131.071701 1000.0 142.064301 2800.0 143.072006 49400.0 144.080002 38600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639467 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tryptophan [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639467 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639467 SCANS=1 72.938904 820.0 77.041199 120.0 89.038101 260.0 90.049103 130.0 91.053001 1290.0 98.931297 240.0 117.056198 690.0 117.932297 440.0 118.066002 2520.0 127.885101 110.0 128.045807 390.0 130.064407 300.0 140.0504 250.0 141.057205 340.0 142.064606 100.0 143.078293 250.0 144.870605 130.0 146.060501 740.0 170.867706 160.0 172.860794 270.0 187.859299 280.0 188.068405 720.0 189.309296 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639468 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013639468 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639468 SCANS=1 77.040001 21000.0 81.034897 39700.0 91.055199 8200.0 93.035004 16000.0 95.050598 19000.0 97.029701 7600.0 103.055603 7400.0 105.035004 19500.0 107.050797 11700.0 109.0299 50000.0 110.0373 4900.0 111.009003 32600.0 115.055801 16000.0 117.0718 13000.0 121.030098 50200.0 123.045502 20000.0 127.055603 34900.0 128.063293 5700.0 129.071198 5300.0 131.0504 15000.0 133.066101 4800.0 135.045807 12000.0 137.024902 138000.0 143.050293 4600.0 145.066193 26200.0 149.024902 13000.0 151.040894 5500.0 153.019806 256000.0 155.050797 65500.0 159.045807 7900.0 161.061203 14000.0 163.040405 21000.0 165.020004 71300.0 166.027496 8900.0 173.061493 49600.0 177.056595 14000.0 179.035706 11000.0 183.045593 34000.0 184.053497 7900.0 187.040405 26000.0 191.035507 9000.0 195.031204 7100.0 200.048492 6400.0 201.056305 83000.0 203.034393 6600.0 205.051498 6100.0 207.031494 4600.0 211.040405 11000.0 213.056702 5100.0 217.050201 5200.0 219.066605 15500.0 228.043701 15000.0 229.0513 167700.0 232.037903 4500.0 239.0354 11000.0 245.046906 8100.0 247.061493 19000.0 257.045898 78000.0 274.0495 22000.0 275.057892 4600.0 285.040802 35600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639469 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639469 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639469 SCANS=1 71.049004 200000.0 85.028297 283000.0 129.054703 47000.0 303.05069 1631000.0 304.053802 66000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639470 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639470 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639470 SCANS=1 77.038696 37500.0 79.053802 14400.0 81.033096 4200.0 89.038399 2500.0 91.054199 62100.0 92.062698 2000.0 93.033203 3800.0 94.040703 1700.0 95.048103 2700.0 103.054298 2000.0 107.048897 95000.0 109.028 3500.0 111.044296 1800.0 115.053902 12300.0 116.061798 1800.0 119.049103 21800.0 120.056702 12700.0 121.028 7500.0 123.044296 5100.0 127.054001 8000.0 128.062103 6900.0 129.069794 5100.0 131.048401 3400.0 135.044098 24900.0 136.051498 6000.0 139.053894 3000.0 141.069504 3700.0 144.056793 2600.0 145.064301 4200.0 152.061996 7300.0 153.070099 11200.0 154.077194 4300.0 155.085297 6200.0 157.065308 2200.0 163.054596 3100.0 164.062393 4700.0 165.070007 41300.0 166.072495 2200.0 168.057297 3000.0 181.064896 6900.0 183.079498 6200.0 193.065506 3300.0 210.066895 2900.0 211.0746 3400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639471 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639471 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639471 SCANS=1 85.026001 330.0 87.0448 110.0 91.189102 150.0 91.364998 100.0 107.048698 2170.0 111.043999 310.0 119.048798 500.0 127.038803 230.0 135.044403 1960.0 136.050705 120.0 145.066605 240.0 173.098495 200.0 183.0811 310.0 202.723999 100.0 214.921005 170.0 229.085602 4240.0 230.799896 100.0 291.324585 450.0 302.097107 320.0 359.304596 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639472 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=HSTZMXCBWJGKHG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639472 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639472 SCANS=1 103.427399 12.0 107.047401 323.0 119.048897 170.0 129.938599 16.0 134.422806 10.0 135.048294 130.0 144.051193 48.0 145.268799 35.0 158.461594 14.0 166.073303 378.0 188.864594 56.0 194.117996 271.0 196.754395 11.0 201.578598 11.0 205.716095 10.0 207.061295 244.0 213.078506 394.0 215.195801 19.0 218.722305 11.0 224.048904 27.0 226.723907 15.0 228.078705 130.0 229.088104 200.0 229.6073 82.0 236.862701 20.0 241.789795 15.0 242.920898 16.0 246.093307 18.0 255.811203 388.0 264.193787 24.0 265.090393 231.0 272.879791 130.0 278.735504 14.0 282.791199 101.0 285.805786 29.0 290.138489 12.0 291.680206 104.0 298.794708 45.0 300.871887 479.0 304.833588 291.0 306.841095 86.0 315.641907 15.0 322.954712 14.0 326.900787 103.0 328.863892 32.0 368.402008 10.0 375.677307 23.0 378.040192 12.0 391.097809 302.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639473 PEPMASS=245.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639473 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639473 SCANS=1 77.038101 14300.0 78.045097 730.0 79.053497 3200.0 80.061203 630.0 81.033798 2400.0 89.037697 2400.0 90.047501 910.0 91.052803 1500.0 93.034103 1000.0 95.047203 1300.0 103.053299 910.0 105.034599 1300.0 107.0485 34390.0 108.052002 690.0 109.027603 3000.0 110.0364 2100.0 111.043602 2200.0 115.053497 1900.0 117.0327 1700.0 121.027 2300.0 123.043404 5680.0 127.052696 3210.0 128.061493 7840.0 129.067902 3000.0 134.035202 2400.0 135.043304 11200.0 136.051193 6500.0 137.057404 1630.0 141.069595 1000.0 143.084106 1620.0 151.052994 2100.0 152.061493 17200.0 153.068893 12000.0 157.064102 4820.0 161.059906 800.0 171.076294 730.0 174.065094 640.0 181.064102 12900.0 184.050293 1900.0 197.057999 1400.0 198.066406 1200.0 199.074493 10900.0 209.058197 2400.0 210.066895 600.0 226.060394 630.0 227.069199 3030.0 245.079605 2900.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639474 PEPMASS=455.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Viniferin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639474 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639474 SCANS=1 77.038498 7100.0 107.049004 163000.0 108.052399 3400.0 109.028603 3400.0 119.049202 3200.0 121.028397 5500.0 123.044296 7600.0 133.028595 15000.0 137.023804 8000.0 141.069702 7100.0 145.065796 2800.0 152.062393 4000.0 153.069901 11000.0 157.064697 7600.0 169.065506 8600.0 171.080505 3800.0 181.065002 28700.0 182.072006 2800.0 183.080994 2800.0 187.075897 3600.0 197.059692 20000.0 198.068405 5100.0 199.0755 31600.0 209.059296 3900.0 210.066803 3700.0 211.076004 4800.0 213.055695 5000.0 215.070007 35200.0 223.074707 4300.0 227.070602 22300.0 228.077606 7800.0 239.070801 28200.0 241.049301 5600.0 251.070099 5700.0 252.078293 3300.0 255.064896 11200.0 267.065491 3400.0 273.091095 2800.0 289.0867 3200.0 297.09259 6300.0 313.086304 3000.0 315.102386 7900.0 325.087402 2800.0 329.079987 4100.0 331.096893 4100.0 332.10321 4700.0 343.096008 4900.0 348.0961 2900.0 349.106506 6500.0 361.107208 6900.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639475 PEPMASS=407.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Astringin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639475 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639475 SCANS=1 100.074799 280.0 107.049599 1130.0 108.053299 140.0 109.030701 384.0 117.0326 480.0 123.042702 580.0 127.039299 64.0 133.028 160.0 135.043793 3165.0 135.498306 58.0 135.851501 76.0 136.052399 670.0 136.777802 65.0 137.024704 130.0 151.038803 200.0 153.069199 310.0 159.629105 74.0 160.052307 170.0 161.059402 1240.0 167.046997 150.0 171.077805 160.0 181.063293 970.0 181.956696 60.0 199.074402 1824.0 199.398697 66.0 203.083801 250.0 209.061005 620.0 217.083893 180.0 227.070297 1150.0 242.0616 380.0 245.080795 4236.0 245.389099 240.0 246.053101 78.0 247.480103 83.0 255.064194 180.0 257.078491 140.0 265.090393 360.0 287.147797 190.0 307.097687 360.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639476 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-Amino-adipic_acid_(DL-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CCCC(N)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639476 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639476 SCANS=1 70.065598 2450.0 98.060303 9530.0 116.071198 730.0 117.770798 160.0 144.064499 260.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639477 PEPMASS=184.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-Oxopentanedioic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(=O)CCC(=O)O INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639477 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639477 SCANS=1 74.937798 140.0 79.942703 130.0 93.988602 150.0 94.979797 2820.0 96.994003 170.0 97.967796 120.0 98.937202 170.0 110.974998 3310.0 112.990097 140.0 114.937401 190.0 120.928101 130.0 122.975502 1790.0 138.970001 180.0 140.984802 240.0 156.888596 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639478 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Arginine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(CCNC(=N)N)[C@@H](C(O)=O)N INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639478 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639478 SCANS=1 70.069603 1409000.0 71.049301 76900.0 72.080902 80000.0 88.0756 12000.0 97.0756 9700.0 98.060204 14000.0 112.0868 22000.0 116.071098 111000.0 130.097397 90000.0 158.091904 13000.0 175.119003 15000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639479 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Asparagine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(N)=O)(C(O)=O)N INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639479 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639479 SCANS=1 74.022697 350.0 90.048302 350.0 91.928497 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639480 PEPMASS=215.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Citric_acid [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639480 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639480 SCANS=1 71.940697 110.0 72.937599 260.0 74.932602 130.0 84.959602 1420.0 96.928001 1310.0 98.943604 120.0 100.947098 300.0 108.921501 120.0 112.922203 290.0 124.990196 200.0 136.876205 140.0 140.917099 1070.0 158.929504 210.0 197.821701 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639482 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Glutamic_acid_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CCC(O)=O)(C(O)=O)N INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639482 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639482 SCANS=1 84.044098 1010.0 86.299797 120.0 102.927299 330.0 105.9216 250.0 130.9086 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639483 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Histidine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CN=CN1 INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639483 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639483 SCANS=1 81.044502 6200.0 82.051598 8200.0 83.060097 19780.0 93.044403 9700.0 95.059799 1600.0 110.070702 27270.0 111.054802 830.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639484 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoleucine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@H](CC)C)(C(O)=O)N INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639484 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639484 SCANS=1 70.064301 870.0 73.0644 350.0 86.096703 20960.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639487 PEPMASS=172.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Malic_acid_(L(-)) [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(O)=O)(C(O)=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639487 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639487 SCANS=1 82.980301 4820.0 84.959503 570.0 85.4618 350.0 100.989998 270.0 105.965302 300.0 108.960503 630.0 110.975304 2000.0 112.954903 210.0 126.969704 270.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639489 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Nicotinic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=NC=CC1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639489 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639489 SCANS=1 78.0336 62000.0 79.041496 4100.0 80.049202 54400.0 106.028603 3500.0 122.023697 2000.0 124.039398 21000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639490 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639490 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639490 SCANS=1 70.028198 45800.0 72.043602 39800.0 73.027802 8500.0 74.023598 6300.0 79.053802 2900.0 81.056503 2500.0 83.048401 3100.0 85.064301 23500.0 86.095001 2400.0 87.080299 1700.0 90.054298 94600.0 95.048698 18300.0 96.080002 7600.0 98.023003 34000.0 100.038803 3500.0 103.074799 7200.0 113.058601 4100.0 116.033401 6100.0 124.075203 29700.0 142.085403 7700.0 160.095505 2600.0 184.096603 7400.0 202.106201 6700.0 220.117294 1800.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639491 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639491 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639491 SCANS=1 77.038597 246400.0 79.054298 40200.0 91.054199 67700.0 93.070099 31000.0 102.0466 5700.0 103.054298 245400.0 107.049698 6600.0 118.065201 6000.0 120.0811 291300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639493 PEPMASS=205.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Sorbitol [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CO)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639493 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639493 SCANS=1 70.998398 110.0 82.998398 1030.0 91.002296 240.0 95.005798 330.0 101.0075 430.0 109.012199 230.0 111.013496 190.0 113.008904 430.0 121.013298 190.0 139.023895 530.0 142.518402 120.0 143.020096 210.0 144.525803 360.0 205.067902 1200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639494 PEPMASS=188.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tartaric_acid_(L+) [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@H](C(O)=O)O)(C(O)=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 INCHIAUX=FEWJPZIEWOKRBE-JCYAYHJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639494 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639494 SCANS=1 70.979301 310.0 80.949203 150.0 86.974701 910.0 90.959099 250.0 95.929199 290.0 98.975304 310.0 108.959503 1200.0 114.969803 500.0 128.869705 120.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639495 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Thiabendazole [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639495 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639495 SCANS=1 77.038399 31000.0 92.049301 378000.0 104.049202 110000.0 118.052498 32000.0 131.060394 1259000.0 134.005798 45000.0 143.060394 110000.0 158.071304 57000.0 170.071503 31000.0 175.032593 1702000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639496 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Valine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](C(C)C)(C(O)=O)N INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639496 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639496 SCANS=1 71.927803 170.0 72.936302 2780.0 89.038498 140.0 118.085602 590.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639497 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639497 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639497 SCANS=1 77.038498 1800.0 79.054398 410.0 81.032402 260.0 91.0541 850.0 93.034103 380.0 97.028 250.0 104.481499 230.0 107.049202 13790.0 111.041901 260.0 115.055199 550.0 117.070198 310.0 119.050301 390.0 121.028099 1520.0 125.0243 230.0 127.887802 280.0 135.043503 600.0 139.039307 680.0 141.069794 1900.0 147.082108 610.0 149.022705 2690.0 150.030197 360.0 153.018204 5960.0 159.0466 530.0 169.064301 500.0 173.057999 500.0 197.059998 2030.0 215.070602 2630.0 216.072296 420.0 242.053207 230.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639498 PEPMASS=335.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639498 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639498 SCANS=1 77.040199 1300.0 79.054001 2200.0 89.038399 12600.0 107.0495 3100.0 117.033501 17900.0 118.037102 870.0 135.044403 19170.0 145.0289 11200.0 146.033203 440.0 156.0056 600.0 157.013107 650.0 163.039093 26760.0 173.006805 1100.0 185.008606 9640.0 203.018494 490.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639499 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Avicularin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O 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/t13-,15-,17+,20-/m0/s1 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639499 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639499 SCANS=1 73.028397 6140.0 115.039597 620.0 257.044403 590.0 303.0495 35960.0 304.053314 860.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639500 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639500 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639500 SCANS=1 77.039001 590.0 83.049202 380.0 91.054398 690.0 95.049896 1500.0 97.028801 590.0 111.043999 890.0 115.054001 700.0 119.049896 3580.0 123.044701 18940.0 139.039703 23350.0 143.050003 1300.0 147.044998 7500.0 151.039703 880.0 161.060303 2710.0 163.039307 400.0 165.054993 1300.0 179.071899 1300.0 181.051407 490.0 189.054794 1100.0 207.065903 1990.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639501 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Epicatechin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639501 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639501 SCANS=1 77.038498 12000.0 83.0494 5700.0 91.054604 9300.0 93.033997 7500.0 95.049698 13000.0 111.044502 11000.0 115.054901 8400.0 119.049698 25000.0 123.0448 223500.0 127.040199 4900.0 137.023895 5600.0 139.039993 268100.0 143.049698 15000.0 147.044998 70800.0 161.060699 35000.0 163.040298 5700.0 165.056107 18000.0 177.056305 4600.0 179.071594 14000.0 189.055603 8900.0 207.0672 24000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639502 PEPMASS=287.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013639502 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639502 SCANS=1 77.038902 1530.0 79.053902 2780.0 93.034203 3950.0 97.029297 580.0 103.053398 460.0 105.034698 1470.0 107.049202 2500.0 109.029099 1300.0 111.007698 2770.0 115.053902 510.0 117.069397 360.0 119.049698 740.0 121.028801 7180.0 127.054199 660.0 128.0625 360.0 129.070496 1100.0 133.0298 1200.0 134.038193 340.0 135.044296 640.0 136.015503 780.0 137.024307 3070.0 139.056 510.0 141.069305 450.0 143.049896 330.0 145.067001 1440.0 147.045303 1300.0 153.019104 18400.0 157.065598 2520.0 161.061203 410.0 163.038406 300.0 165.019302 6800.0 166.023102 330.0 169.069794 360.0 171.044601 990.0 173.059402 320.0 175.043396 320.0 185.060593 1400.0 194.023499 460.0 195.044296 330.0 197.059006 350.0 201.055496 570.0 203.072296 400.0 213.055298 5200.0 216.043304 340.0 217.054398 350.0 229.049194 1210.0 231.066696 2360.0 241.050903 3250.0 242.057404 610.0 243.066299 710.0 245.044907 580.0 258.054688 3050.0 259.060608 2120.0 269.044189 740.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639503 PEPMASS=465.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639503 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639503 SCANS=1 85.027901 31000.0 97.028198 8200.0 127.039101 4400.0 257.043396 5300.0 303.049896 243000.0 304.053192 7600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639504 PEPMASS=125.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Methylcatechol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=C(C=C1O)C INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639504 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639504 SCANS=1 77.038597 9600.0 79.054398 2100.0 81.033203 6100.0 82.041 21450.0 85.028198 8030.0 92.026901 560.0 93.033401 2400.0 94.040901 2700.0 95.0485 2350.0 97.0644 1700.0 110.036301 25650.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639505 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Eriodictyol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639505 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639505 SCANS=1 77.038399 4700.0 79.053802 4200.0 83.012398 4100.0 89.038399 32700.0 93.033401 6300.0 97.028198 7400.0 107.0494 6200.0 111.007202 4200.0 117.0336 35700.0 123.044098 8100.0 135.044006 38600.0 139.038696 3500.0 145.028595 25200.0 153.018005 187800.0 159.0439 3700.0 163.038605 53000.0 179.033707 4000.0 289.069885 9300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639506 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639506 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639506 SCANS=1 71.0495 85500.0 75.044197 5200.0 85.028801 99000.0 129.055405 39700.0 147.044601 16800.0 153.018906 35200.0 165.018402 6100.0 195.0298 68100.0 219.029297 23000.0 231.028702 7500.0 243.029205 3800.0 245.0457 11000.0 261.040405 12000.0 263.056 25000.0 271.061188 5800.0 272.064911 7400.0 273.077087 233900.0 274.079803 6900.0 279.050507 4700.0 281.067108 5700.0 285.077087 24800.0 297.076904 15000.0 315.088013 41400.0 339.088104 42700.0 351.087494 9600.0 363.085297 4800.0 365.10321 11000.0 369.098297 5200.0 381.097992 11000.0 383.114685 26300.0 399.109406 10000.0 401.125702 12000.0 417.119904 14000.0 419.136108 9400.0 435.130798 8000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639507 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013639507 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639507 SCANS=1 77.037804 5000.0 81.032303 6100.0 93.0327 4500.0 95.047699 3500.0 105.0327 4300.0 109.027199 10000.0 111.006401 7200.0 115.053703 5000.0 117.069199 5100.0 121.027496 12000.0 123.043404 4100.0 127.053001 8000.0 131.048203 3900.0 137.022293 36000.0 145.063797 5000.0 149.022293 3400.0 153.017395 62000.0 155.048599 14000.0 163.038101 6400.0 165.016907 17300.0 173.058502 8300.0 183.042603 6600.0 187.038498 4800.0 201.053894 16000.0 211.039307 4100.0 228.040695 3900.0 229.048294 34900.0 247.059494 4000.0 257.043213 20200.0 274.046509 7300.0 285.037689 7900.0 303.049011 140000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639508 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639508 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639508 SCANS=1 71.0495 169000.0 85.028801 147000.0 129.054993 24000.0 165.019104 8500.0 303.0513 500000.0 304.053894 17000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639509 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639509 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639509 SCANS=1 71.048599 20000.0 85.028099 37000.0 129.054398 6800.0 303.049988 230200.0 304.052704 8600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639510 PEPMASS=209.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chalcone [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2 INCHI=InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H INCHIAUX=DQFBYFPFKXHELB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639510 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639510 SCANS=1 77.038101 1602000.0 79.053703 100000.0 102.045799 56000.0 103.053802 2995000.0 105.032997 741000.0 131.048798 1972000.0 165.069504 71000.0 191.085297 130000.0 209.095596 120000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639511 PEPMASS=657.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Echinocystic_acid-3-O-glucoside [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H])[H])(CC(C)(C)CC2)[H] INCHI=InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 INCHIAUX=WYDPEADEZMZKNM-ZBKPBKBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639511 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639511 SCANS=1 595.39679 3200.0 613.408813 5600.0 639.388489 1100.0 657.396301 50000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639513 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,4-Dimethoxycinnamic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) INCHIAUX=HJBWJAPEBGSQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639513 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639513 SCANS=1 70.939903 270.0 76.030701 120.0 77.038002 1470.0 78.047997 210.0 79.054398 140.0 91.054199 3050.0 94.043098 250.0 95.0485 190.0 96.060097 100.0 101.063004 110.0 102.046898 530.0 103.054398 700.0 104.063004 230.0 105.069901 340.0 106.037903 290.0 108.054901 220.0 109.063904 160.0 118.040298 400.0 119.049599 2150.0 120.057701 550.0 124.051399 230.0 131.0495 140.0 132.0569 1820.0 132.904205 380.0 133.028107 940.0 139.078598 360.0 145.030304 260.0 147.044205 500.0 148.052399 2670.0 149.060501 610.0 149.904007 110.0 160.050797 500.0 161.059494 220.0 163.075394 5770.0 163.572906 110.0 176.047104 1300.0 178.806503 110.0 179.033005 210.0 191.070297 3990.0 191.945694 160.0 194.050995 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639514 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Orcinol_monohydrate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=C(O)C=C(C1)C INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639514 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639514 SCANS=1 77.038002 50000.0 79.053902 21300.0 81.0327 13500.0 82.040703 21800.0 95.012199 2500.0 107.048798 17800.0 109.027298 1500.0 110.035797 92700.0 123.043602 3500.0 125.059196 9500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639516 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2,3,4-Trihydroxybenzaldehyde [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1O INCHI=InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H INCHIAUX=CRPNQSVBEWWHIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639516 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639516 SCANS=1 81.034203 108300.0 107.013 3000.0 109.029198 39700.0 127.0401 3500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639517 PEPMASS=169.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,3?,4?-Trihydroxyacetophenone [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC=C(O)C(O)=C1O)C INCHI=InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 INCHIAUX=XIROXSOOOAZHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639517 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639517 SCANS=1 77.038101 14980.0 78.042099 240.0 81.033096 2090.0 95.048302 370.0 105.033096 7190.0 109.028503 1200.0 123.043602 1780.0 126.028397 250.0 127.038902 570.0 133.027893 6310.0 151.038498 3030.0 169.049393 1500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639518 PEPMASS=111.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Resorcinol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=CC(O)=C1 INCHI=InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H INCHIAUX=GHMLBKRAJCXXBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639518 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639518 SCANS=1 82.0439 200.0 83.049599 290.0 83.928596 170.0 93.032997 8160.0 94.040901 260.0 110.035698 920.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639519 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Protocatechualdehyde [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639519 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639519 SCANS=1 75.032303 600.0 93.044197 33400.0 111.056099 2900.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639520 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639520 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639520 SCANS=1 71.048798 5900.0 76.288902 150.0 77.038696 1730.0 79.055099 2450.0 79.32 110.0 81.034103 3370.0 84.961998 120.0 89.0383 520.0 91.053497 1270.0 93.033096 160.0 93.954399 480.0 95.046898 170.0 97.029297 340.0 103.053596 1730.0 105.070602 3990.0 109.028801 1910.0 110.035599 170.0 111.045403 150.0 115.0541 1410.0 118.043198 160.0 118.9785 130.0 122.035103 520.0 123.043098 5730.0 123.897102 130.0 124.916 120.0 126.031998 230.0 127.0382 690.0 133.064606 3830.0 139.038193 960.0 139.704102 120.0 142.040894 180.0 143.046997 150.0 150.030899 930.0 151.074493 300.0 153.018906 1210.0 153.8293 130.0 155.033401 730.0 160.048706 150.0 161.059494 3830.0 161.804703 110.0 164.985992 340.0 179.068298 420.0 196.865204 180.0 197.077103 770.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639521 PEPMASS=266.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639521 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639521 SCANS=1 78.973602 220.0 81.960999 900.0 82.969002 300.0 85.954697 10550.0 88.9702 270.0 89.980003 250.0 90.985199 3860.0 91.979897 230.0 95.050697 220.0 102.984703 490.0 106.980797 260.0 116.962898 210.0 117.934601 360.0 118.979897 5510.0 134.975296 3980.0 145.969604 250.0 146.974594 5320.0 148.979599 200.0 153.064804 300.0 162.969498 1960.0 176.972397 4600.0 192.967194 1980.0 222.963501 950.0 266.955811 310.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639522 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringaldehyde [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639522 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639522 SCANS=1 77.048401 49000.0 80.035202 1700.0 93.044296 3700.0 95.059601 32800.0 97.039398 5900.0 107.0233 840.0 123.055298 8000.0 125.034698 6000.0 140.058197 9500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639523 PEPMASS=221.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Homovanillic_acid [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639523 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639523 SCANS=1 70.979897 1190.0 84.959702 500.0 86.974403 240.0 105.002197 200.0 117.000801 200.0 129.002396 170.0 131.988007 100.0 132.995804 900.0 144.997498 850.0 147.011703 1240.0 147.514893 100.0 147.962708 220.0 151.0065 270.0 159.011307 1140.0 160.990707 3050.0 162.000107 430.0 172.990097 340.0 175.007202 130.0 177.021698 1430.0 179.949295 440.0 187.980698 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639524 PEPMASS=209.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639524 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639524 SCANS=1 91.0532 490.0 93.069298 120.0 103.052803 240.0 117.032303 880.0 121.061897 380.0 131.047897 480.0 135.880905 180.0 136.052399 340.0 138.067307 310.0 144.916595 140.0 145.028397 170.0 146.034698 140.0 149.059296 320.0 149.905197 100.0 153.053894 360.0 163.037704 270.0 167.915298 110.0 177.052002 120.0 178.059296 140.0 181.002594 500.0 190.944901 190.0 191.069107 230.0 193.049194 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639525 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639525 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639525 SCANS=1 77.038696 5500.0 91.053902 51300.0 103.0541 13700.0 109.064598 940.0 119.048897 18500.0 123.044197 1100.0 137.059799 10700.0 147.044205 16350.0 165.054596 1100.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639526 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Daphnetin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639526 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639526 SCANS=1 77.038902 9470.0 89.038498 1500.0 105.032799 2800.0 117.033897 1200.0 117.449898 210.0 123.044098 4480.0 133.028702 7260.0 135.044601 420.0 135.912003 250.0 161.0233 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639528 PEPMASS=722.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Brandy_tannin_A [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(C2=C(O)C(O)=C(O)C([C@H]3[C@@](C(OCC)=O)(O)C(C([C@@](OCC)([H])C([H])([C@]4([H])[C@@](O)([H])C([H])(CO)OC5=O)O6)=C3C6=O)=O)=C2C(O4)=O)C5=CC(O)=C1O INCHI=InChI=1S/C31H28O19/c1-3-46-23-15-14-16(31(45,26(15)40)30(44)47-4-2)13-12-11(20(37)22(39)21(13)38)10-7(5-8(33)17(34)19(10)36)27(41)48-9(6-32)18(35)24(49-28(12)42)25(23)50-29(14)43/h5,9,16,18,23-25,32-39,45H,3-4,6H2,1-2H3/t9?,16-,18-,23+,24+,25?,31-/m1/s1 INCHIAUX=GVBAGQMNDZDQDF-NMEUJJJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639528 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639528 SCANS=1 91.054901 220.0 107.012199 100.0 110.2826 62.0 145.047607 150.0 147.006302 75.0 163.000702 912.0 163.509598 76.0 209.006195 734.0 213.016602 337.0 229.015198 240.0 232.330307 60.0 247.063797 83.0 277.086304 240.0 279.052704 200.0 292.743195 100.0 303.012787 1690.0 315.011688 540.0 316.026001 220.0 321.027588 140.0 329.030212 130.0 337.039398 64.0 339.051086 450.0 343.009796 360.0 347.294006 75.0 349.035004 280.0 351.015503 180.0 361.03241 530.0 365.025299 518.0 366.756287 110.0 367.043304 229.0 375.014008 57.0 377.0289 230.0 378.025787 130.0 379.007385 260.0 381.021301 420.0 383.053497 293.0 386.278198 81.0 387.010193 249.0 389.025696 450.0 393.023987 2223.0 394.024109 274.0 395.034485 570.0 397.026215 170.0 403.007904 350.0 404.009186 56.0 405.024414 480.0 406.542389 59.0 407.039215 806.0 407.50769 58.0 408.164703 131.0 409.018707 2450.0 410.012909 370.0 410.125092 76.0 411.032898 190.0 412.090302 110.0 417.019012 208.0 419.00061 445.0 420.010986 110.0 421.016296 2441.0 421.507599 61.0 422.017303 160.0 423.035706 1340.0 423.170807 61.0 423.523895 90.0 427.063293 72.0 429.024689 360.0 430.999115 1100.0 433.021515 756.0 435.037506 900.0 437.012604 420.0 438.018188 110.0 439.026611 1627.0 439.781799 52.0 443.035004 130.0 445.020386 430.0 446.999207 560.0 448.004791 660.0 449.0112 4137.0 450.007202 370.0 451.022491 530.0 452.023895 140.0 453.015198 53.0 455.058899 210.0 459.03241 313.0 461.054596 530.0 463.027191 425.0 465.007812 1627.0 466.045105 250.0 467.057312 1422.0 469.027313 86.0 471.075714 250.0 474.991089 1550.0 477.045898 560.0 478.016693 177.0 479.031006 350.0 485.020905 144.0 487.032898 569.0 491.052795 463.0 493.00119 560.0 495.053314 2729.0 496.066711 160.0 497.009796 95.0 498.019104 140.0 499.095612 152.0 502.136597 63.0 503.021515 274.0 511.049896 130.0 513.004578 164.0 515.023926 470.0 517.070007 138.0 521.030396 500.0 525.067688 366.0 529.098816 258.0 532.877075 100.0 533.0354 465.0 537.066223 120.0 539.046997 1110.0 541.099121 280.0 549.059875 313.0 551.043518 160.0 551.215881 69.0 559.013489 290.0 562.948608 60.0 569.052795 692.0 579.080627 56.0 595.029907 170.0 597.077576 420.0 598.085022 58.0 607.107788 334.0 613.120117 56.0 614.931824 56.0 615.094421 870.0 616.177002 58.0 621.076111 79.0 622.192871 160.0 625.12207 130.0 625.824402 86.0 641.079773 315.0 642.085693 216.0 643.135376 160.0 651.088806 140.0 659.080811 370.0 662.492798 60.0 669.109619 160.0 673.43689 59.0 687.120178 3636.0 688.118103 675.0 697.355774 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639529 PEPMASS=364.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639529 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639529 SCANS=1 97.028297 2800.0 110.035599 2300.0 135.030197 5600.0 152.056503 55900.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639530 PEPMASS=349.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639530 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639530 SCANS=1 97.028503 23000.0 110.0345 3200.0 137.045898 185100.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639531 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639531 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639531 SCANS=1 97.028 190000.0 119.034698 43000.0 136.0616 1828000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639532 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Fructose [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H](C(CO)=O)O)([C@@H](CO)O)O INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 INCHIAUX=BJHIKXHVCXFQLS-UYFOZJQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639532 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639532 SCANS=1 71.006203 370.0 71.9412 200.0 72.938202 270.0 79.005302 100.0 82.997803 1110.0 84.044899 370.0 85.028603 250.0 85.946404 600.0 91.983597 280.0 94.997803 1200.0 97.031799 420.0 97.966698 140.0 98.975601 380.0 100.970802 440.0 102.967598 290.0 109.935501 200.0 110.9757 160.0 111.980698 390.0 112.9804 1150.0 113.008003 140.0 119.002899 110.0 125.009598 330.0 126.945297 130.0 143.019196 450.0 143.856995 200.0 155.020203 1440.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639533 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Glucose [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@H](C=O)O)O)([C@@H](CO)O)O INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=GZCGUPFRVQAUEE-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639533 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639533 SCANS=1 82.997299 2360.0 84.959801 230.0 89.499702 170.0 91.038902 120.0 94.998497 830.0 97.026199 120.0 97.968697 150.0 98.483101 270.0 98.984001 470.0 99.2062 110.0 100.931503 630.0 102.091103 220.0 102.966103 540.0 112.001999 580.0 112.957901 210.0 115.005798 370.0 124.951797 410.0 126.9478 210.0 127.863899 340.0 140.944107 190.0 143.020203 860.0 150.949203 200.0 152.864395 170.0 154.993301 390.0 167.849503 390.0 176.035294 190.0 182.953293 560.0 185.0271 260.0 203.050598 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639534 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Galactose [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@@H]([C@H](C=O)O)O)([C@@H](CO)O)O INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 INCHIAUX=GZCGUPFRVQAUEE-KCDKBNATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639534 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639534 SCANS=1 72.958702 480.0 79.0028 220.0 80.003403 500.0 82.998398 3200.0 84.044899 520.0 84.9599 190.0 85.937897 330.0 87.944801 390.0 97.968498 130.0 98.9767 520.0 101.010399 170.0 102.998901 240.0 110.974701 560.0 112.901604 200.0 113.0075 260.0 114.946198 270.0 115.971703 290.0 119.007599 380.0 128.871994 310.0 143.020096 1580.0 144.959595 360.0 148.956604 260.0 164.969193 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639535 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Maltose [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639535 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639535 SCANS=1 203.052307 10300.0 305.084412 6000.0 347.094299 2100.0 365.105103 78000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639536 PEPMASS=527.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Maltotriose [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639536 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639536 SCANS=1 185.041504 5300.0 203.052094 9100.0 245.051804 1800.0 274.059998 1400.0 305.083008 2700.0 347.094513 53400.0 348.096802 1300.0 365.105103 73000.0 366.107086 1400.0 407.111298 2300.0 467.135986 11600.0 509.145203 13400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639537 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Melibiose [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639537 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639537 SCANS=1 91.039101 1100.0 155.019806 2800.0 185.042999 10300.0 203.053299 54800.0 245.063705 3100.0 275.0737 4700.0 305.08551 15800.0 347.095886 2500.0 365.090912 2500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639538 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Myo-inositol [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639538 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639538 SCANS=1 70.998398 640.0 73.029503 440.0 79.003601 1820.0 81.0336 680.0 81.252197 110.0 81.989998 760.0 82.998199 4150.0 83.366302 110.0 85.996696 400.0 88.954903 230.0 91.003799 390.0 95.003502 320.0 97.014603 520.0 98.069 100.0 98.9935 670.0 101.009598 230.0 101.9617 120.0 103.004501 420.0 105.018997 360.0 109.015701 1150.0 109.506798 260.0 110.993202 200.0 112.9011 180.0 115.971802 130.0 121.014198 470.0 123.013 180.0 125.010201 420.0 128.871597 220.0 129.990295 180.0 137.007996 210.0 139.025894 360.0 141.004196 100.0 143.020401 540.0 145.983902 180.0 148.521805 510.0 155.024307 120.0 156.029602 280.0 167.020401 180.0 188.875595 210.0 203.040604 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639540 PEPMASS=671.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639540 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639540 SCANS=1 83.0867 730.0 86.635002 170.0 95.085297 160.0 107.085999 800.0 109.100998 1200.0 119.086998 870.0 121.103203 1120.0 123.117302 1400.0 133.102707 830.0 135.1185 1160.0 137.098099 340.0 145.101898 130.0 149.134201 310.0 151.113297 190.0 153.019608 4330.0 154.021606 160.0 157.065903 530.0 159.119507 310.0 161.098007 510.0 163.111893 460.0 164.153595 230.0 165.1297 720.0 171.030396 570.0 173.133606 950.0 175.149902 1200.0 177.128204 980.0 181.122406 170.0 183.119003 230.0 185.134705 1940.0 187.148895 2940.0 189.166595 2090.0 191.143097 860.0 191.6521 130.0 199.149094 1270.0 201.165695 2600.0 202.167099 220.0 203.144394 1870.0 205.162598 830.0 207.176407 180.0 213.164307 1060.0 215.148499 870.0 217.161499 680.0 218.165802 160.0 219.175705 600.0 223.168503 140.0 224.157593 420.0 227.179794 810.0 229.162506 570.0 231.174896 650.0 233.156799 890.0 234.158203 140.0 235.136002 780.0 236.138901 130.0 237.154404 450.0 239.186203 170.0 241.197205 310.0 243.180695 590.0 245.153503 1440.0 247.171204 1010.0 249.150208 6610.0 250.155304 470.0 251.166504 920.0 255.175903 140.0 257.157104 300.0 259.17041 760.0 261.149811 1220.0 263.166809 850.0 267.209595 1090.0 269.224701 550.0 273.184814 190.0 277.181793 300.0 281.224487 840.0 289.186096 220.0 299.20459 170.0 305.229492 140.0 307.242615 800.0 309.259491 1200.0 313.220215 200.0 321.259705 150.0 325.254791 540.0 327.235809 390.0 329.215302 200.0 332.161499 410.0 337.291412 150.0 339.231812 140.0 343.269592 260.0 351.23761 280.0 353.250305 2800.0 354.252594 140.0 355.269592 270.0 363.269714 1270.0 365.285889 240.0 367.225403 130.0 369.285889 650.0 371.259186 3230.0 373.290894 2020.0 375.305389 1260.0 381.281891 750.0 383.254791 170.0 384.30191 210.0 389.162506 190.0 391.302307 4140.0 392.303101 130.0 393.319 1150.0 394.324188 290.0 395.336914 290.0 397.274109 410.0 399.2948 140.0 400.714691 130.0 401.286194 250.0 409.312897 3530.0 410.312714 1510.0 411.326385 160.0 419.296509 3840.0 420.300995 590.0 421.311005 540.0 427.289398 2760.0 428.295288 270.0 437.308197 7770.0 438.308807 780.0 439.322998 1080.0 447.29071 400.0 455.31839 7760.0 456.32309 370.0 464.802307 340.0 465.303986 650.0 483.3125 2610.0 484.317902 140.0 501.323395 6340.0 502.326996 260.0 547.559387 130.0 562.319275 220.0 579.354919 200.0 589.317078 430.0 591.329224 150.0 595.213928 150.0 607.327393 790.0 625.345825 870.0 626.347595 150.0 627.232971 150.0 635.31842 160.0 644.361816 240.0 653.336609 2400.0 654.344299 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639541 PEPMASS=833.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639541 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639541 SCANS=1 81.071098 500.0 83.084702 1690.0 85.027901 820.0 95.084999 860.0 105.069801 770.0 107.084602 780.0 109.100998 870.0 111.117302 380.0 113.0578 440.0 119.084702 2000.0 121.100197 910.0 123.116798 1100.0 127.038902 1300.0 133.100906 1900.0 135.117096 2380.0 137.097 510.0 139.111893 400.0 143.082901 530.0 145.100494 1470.0 147.115997 1300.0 149.132294 750.0 151.109406 390.0 153.018005 19860.0 154.021698 420.0 159.116699 2000.0 161.132294 1500.0 163.147202 2360.0 171.028702 4460.0 173.132797 3070.0 175.147507 2200.0 176.153595 430.0 177.127396 2910.0 179.142899 800.0 181.083893 540.0 185.131897 3550.0 187.1474 9700.0 189.162201 4970.0 191.142197 5530.0 193.158905 780.0 197.132996 360.0 199.147202 2690.0 200.152695 430.0 201.164093 7310.0 202.168396 490.0 203.142395 8190.0 205.156601 3250.0 207.138397 1210.0 211.146301 1100.0 213.163696 2320.0 215.179001 1590.0 217.159393 1870.0 218.161499 390.0 219.173904 2480.0 221.1539 540.0 227.179306 980.0 229.159103 610.0 231.175293 2310.0 233.040802 400.0 233.154099 2000.0 234.1595 430.0 235.131607 3010.0 237.040802 790.0 237.161896 500.0 239.179092 500.0 241.194901 550.0 245.151199 3720.0 247.168503 4950.0 249.148102 10850.0 250.151505 840.0 251.162399 1500.0 253.192703 530.0 257.152802 480.0 259.169708 1100.0 261.042114 370.0 261.149994 640.0 263.162994 1540.0 267.210388 630.0 269.189209 510.0 273.183685 700.0 275.163086 460.0 277.180389 520.0 279.051788 850.0 285.184387 570.0 291.19281 490.0 297.057312 2140.0 301.218506 370.0 307.242004 2100.0 309.256714 1400.0 315.071289 7300.0 315.191986 530.0 325.251404 1900.0 326.257385 450.0 331.230713 360.0 333.258392 460.0 335.234894 1090.0 349.216614 520.0 351.2323 490.0 353.247101 4500.0 363.272095 1240.0 371.256287 5480.0 372.261902 770.0 373.290802 1720.0 375.305603 2430.0 377.315002 460.0 381.278687 3370.0 391.299103 10260.0 392.301697 1740.0 393.315002 4470.0 395.257111 400.0 399.286804 1200.0 401.283112 610.0 405.284698 370.0 409.309814 6570.0 410.309814 410.0 411.3284 830.0 419.293701 12870.0 420.296997 1750.0 421.312195 1700.0 425.307587 580.0 427.284088 3250.0 437.304596 21440.0 438.309509 2310.0 439.319702 3670.0 447.28949 2060.0 455.316101 10760.0 456.320496 480.0 465.297089 4400.0 473.328308 1400.0 483.311188 5920.0 501.32251 6300.0 544.311279 620.0 589.311829 400.0 607.32782 920.0 645.36438 570.0 653.334106 440.0 663.379211 550.0 671.345703 580.0 815.389587 3450.0 816.387878 460.0 833.395874 730.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639542 PEPMASS=833.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]barrinic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42+,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-RXZVHHHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639542 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639542 SCANS=1 81.033501 440.0 97.028397 820.0 111.081001 380.0 125.023903 360.0 127.037399 690.0 131.085999 230.0 135.005997 440.0 143.084198 210.0 145.1008 840.0 149.131195 470.0 153.017899 11380.0 171.028397 2690.0 172.6492 210.0 173.131805 840.0 175.037094 330.0 175.148605 200.0 177.162598 360.0 189.127396 1420.0 191.1427 1620.0 199.1483 1300.0 201.163101 760.0 203.179993 680.0 205.050797 280.0 205.191406 270.0 207.102798 200.0 215.140503 570.0 217.122101 490.0 229.157196 250.0 235.131104 700.0 243.028107 400.0 249.187103 390.0 253.082794 280.0 254.089493 200.0 279.048401 900.0 297.0578 950.0 315.069702 6720.0 319.239685 270.0 321.218506 260.0 349.250305 270.0 353.248993 350.0 376.309906 220.0 391.307312 230.0 403.298889 630.0 411.330902 210.0 414.157898 230.0 419.292603 880.0 421.309601 1200.0 437.299103 1310.0 439.32019 620.0 455.162811 200.0 455.318115 480.0 465.291412 720.0 467.308899 290.0 485.328308 460.0 501.324799 570.0 578.235107 210.0 637.223572 240.0 781.37262 280.0 797.376526 420.0 833.393494 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639544 PEPMASS=519.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639544 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639544 SCANS=1 107.088402 53.0 109.101402 240.0 113.0597 73.0 123.079803 270.0 124.073898 97.0 125.059998 120.0 130.041199 270.0 138.1353 280.0 149.057693 270.0 151.072906 180.0 152.042206 120.0 159.1026 82.0 161.132996 110.0 165.044403 65.0 174.133301 315.0 175.000595 70.0 181.0495 140.0 185.097107 714.0 192.037796 70.0 193.0849 94.0 195.083206 110.0 197.082993 57.0 200.076401 198.0 201.0513 110.0 201.166306 230.0 205.048904 150.0 207.117401 100.0 211.925598 236.0 219.173294 970.0 221.081497 120.0 222.085205 74.0 228.102905 63.0 229.065903 70.0 240.119904 280.0 241.109207 174.0 248.081802 330.0 251.552795 67.0 255.921799 74.0 257.155792 100.0 261.173187 122.0 262.974915 65.0 266.159607 170.0 276.097412 372.0 290.073303 130.0 293.098297 160.0 305.056488 120.0 310.300598 390.0 315.089203 72.0 317.006409 310.0 323.975006 98.0 332.065002 140.0 334.945099 170.0 337.162598 230.0 339.184601 260.0 361.019501 64.0 367.157104 140.0 369.078094 236.0 371.795288 180.0 378.236206 100.0 382.098114 150.0 399.0466 300.0 401.247711 100.0 405.132202 130.0 409.308502 170.0 424.060913 300.0 428.168793 100.0 434.167603 190.0 439.281891 100.0 449.1521 142.0 461.258087 170.0 471.301392 160.0 483.259491 130.0 492.205994 110.0 519.176392 120.0 519.285828 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639545 PEPMASS=671.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylrobural_A [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C=O)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)29(32)44)6-7-24-33(3)16-23(41)28(43)37(17-38,25(33)8-9-35(24,34)5)18-48-30(45)19-14-21(39)27(42)22(40)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=XOFUZOZEMMDSEE-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639545 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639545 SCANS=1 79.018898 410.0 81.070297 510.0 95.086601 390.0 97.103104 260.0 105.069397 350.0 117.069397 150.0 119.086098 680.0 121.102303 540.0 123.116898 170.0 133.103699 110.0 145.103607 200.0 147.116104 200.0 149.134293 790.0 153.018204 2800.0 153.128601 130.0 153.496796 100.0 154.025604 340.0 157.102402 330.0 159.079895 610.0 161.134293 680.0 163.148407 1320.0 171.117096 620.0 173.136093 810.0 175.113693 450.0 176.1492 140.0 177.163406 300.0 183.119797 100.0 185.134796 1470.0 187.149796 530.0 189.167297 980.0 191.146393 280.0 197.1353 130.0 199.149002 960.0 201.167297 1090.0 203.144699 710.0 205.159103 420.0 209.131699 320.0 211.149994 370.0 213.163193 780.0 215.181 240.0 217.198196 110.0 218.167694 220.0 219.138596 600.0 221.154099 180.0 224.153702 290.0 225.976593 230.0 227.146393 310.0 229.159897 110.0 233.156998 390.0 235.1716 310.0 237.164993 250.0 245.230194 210.0 247.174301 230.0 249.148605 910.0 251.168701 110.0 253.197205 160.0 255.214096 650.0 259.207703 610.0 279.177307 210.0 288.085205 100.0 290.056793 100.0 291.211487 110.0 293.231201 260.0 297.191986 290.0 307.207703 720.0 309.260803 300.0 321.147186 170.0 321.263092 120.0 323.201996 410.0 327.232605 450.0 331.187286 250.0 353.248199 370.0 356.081085 160.0 361.252808 170.0 364.421692 110.0 365.211792 250.0 367.26239 150.0 369.257111 580.0 381.278412 400.0 383.275604 160.0 385.164612 190.0 389.288513 620.0 390.281799 110.0 391.295197 300.0 392.268188 120.0 398.064087 190.0 401.284088 620.0 407.2948 310.0 408.020203 110.0 409.277191 510.0 419.293396 1220.0 420.305786 240.0 427.297699 300.0 435.297607 750.0 437.312195 920.0 438.140015 150.0 447.291107 1740.0 453.303589 1280.0 455.043091 160.0 461.951202 100.0 465.301086 1140.0 471.312592 560.0 474.085999 130.0 481.085205 120.0 483.311707 4470.0 501.325989 670.0 509.222504 380.0 515.249023 190.0 535.957092 130.0 623.327087 130.0 630.321594 240.0 653.335999 1280.0 654.180115 230.0 671.231628 170.0 671.338196 220.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639546 PEPMASS=671.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639546 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639546 SCANS=1 81.070099 200.0 109.100403 300.0 119.087502 330.0 123.080902 550.0 131.087006 100.0 133.100204 670.0 135.117294 850.0 152.034103 370.0 153.019501 1560.0 159.117096 210.0 161.133896 600.0 163.149506 610.0 165.128403 150.0 171.1194 170.0 173.132401 290.0 175.113602 130.0 177.164398 430.0 183.115402 270.0 185.133408 500.0 186.138504 170.0 187.1483 1490.0 189.127396 340.0 197.132904 350.0 199.150696 340.0 201.167496 480.0 203.144196 620.0 205.161102 370.0 213.164902 160.0 217.160004 370.0 219.178406 170.0 223.171799 120.0 227.141495 380.0 229.196304 1050.0 231.138 270.0 237.164597 150.0 241.164001 230.0 243.036301 110.0 243.1763 240.0 247.173401 180.0 249.147797 1030.0 251.176895 100.0 259.170013 100.0 263.162811 260.0 265.194702 120.0 273.1492 380.0 277.185394 420.0 279.210602 270.0 293.229706 180.0 297.220093 200.0 318.865692 290.0 321.220886 120.0 328.060089 190.0 345.258514 200.0 353.243286 680.0 358.777802 110.0 363.308014 140.0 365.21579 370.0 371.258392 1330.0 373.289001 600.0 391.299591 1230.0 392.306488 100.0 393.316589 160.0 395.258087 140.0 399.038696 110.0 409.306702 900.0 409.638397 110.0 419.295288 2200.0 420.346893 130.0 421.310791 160.0 427.2854 890.0 437.304291 2810.0 438.317291 440.0 439.32431 470.0 447.292511 260.0 455.316101 1290.0 460.564301 120.0 465.296295 770.0 467.078796 130.0 483.311005 610.0 501.318298 460.0 558.436279 110.0 579.986511 220.0 591.340393 120.0 617.303406 160.0 625.075195 130.0 653.324219 740.0 654.330872 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639547 PEPMASS=851.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639547 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639547 SCANS=1 131.084305 260.0 141.071793 260.0 145.046097 200.0 153.016602 660.0 161.131805 340.0 163.109695 410.0 171.024704 190.0 177.162399 250.0 179.070404 230.0 217.158005 290.0 230.197693 250.0 231.121506 210.0 237.041199 600.0 249.145798 220.0 250.076599 290.0 297.059113 250.0 299.126007 280.0 315.068604 1680.0 316.070099 590.0 386.294586 190.0 410.30481 370.0 431.112213 180.0 454.298309 180.0 465.30191 230.0 472.307587 280.0 484.311707 420.0 502.32251 220.0 531.200623 340.0 535.188477 200.0 629.214294 340.0 631.183105 460.0 645.362793 180.0 646.360291 500.0 654.22229 240.0 671.835388 240.0 695.325989 210.0 746.8349 320.0 761.318726 710.0 770.827087 180.0 771.336426 350.0 805.286072 250.0 816.358826 220.0 827.763123 620.0 831.861328 180.0 834.39447 520.0 850.344971 190.0 850.828125 1030.0 851.30072 8600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639548 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639548 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639548 SCANS=1 81.070198 3000.0 83.086304 3200.0 93.071098 3500.0 95.0858 4700.0 105.070396 1700.0 107.0868 4530.0 109.101097 6300.0 111.081001 1400.0 119.085602 2800.0 121.101601 4000.0 123.116798 3010.0 125.096497 2000.0 131.085999 1300.0 133.101593 5770.0 135.117798 3600.0 137.096405 640.0 139.111404 920.0 145.102005 2400.0 147.116699 2300.0 149.132904 3300.0 151.113495 2000.0 153.018494 4350.0 159.117096 2900.0 161.132904 4610.0 163.149002 2300.0 169.102997 630.0 171.118301 1670.0 173.132706 5060.0 175.148102 5310.0 176.151505 780.0 177.164597 2300.0 179.143799 1000.0 183.118698 1100.0 185.133606 8700.0 187.148697 13210.0 188.150803 660.0 189.164505 6400.0 191.143204 2900.0 193.160004 660.0 197.1315 1200.0 199.149094 5020.0 201.164093 11900.0 203.143402 10100.0 204.185501 660.0 205.158798 5780.0 207.174393 1200.0 211.147293 1400.0 213.164307 6500.0 215.179596 3500.0 217.160004 5600.0 219.174393 7280.0 220.177597 590.0 221.153397 850.0 225.164093 1300.0 227.180496 1990.0 229.156006 1530.0 231.1745 2300.0 233.153595 3700.0 237.162994 960.0 239.178101 1000.0 241.194595 1100.0 243.173706 580.0 245.154907 2300.0 247.1707 2600.0 249.149094 9700.0 251.165405 1300.0 253.195404 1300.0 255.212204 1600.0 259.171692 2280.0 261.147095 790.0 263.16571 1200.0 267.210907 1200.0 269.226807 560.0 273.181488 760.0 277.17981 2960.0 279.20929 950.0 281.2258 2200.0 283.206787 730.0 285.185211 1100.0 293.226013 580.0 299.201508 1400.0 319.228699 950.0 323.274811 620.0 333.256897 590.0 347.276306 630.0 349.252594 1510.0 351.265015 670.0 353.247406 970.0 363.309204 560.0 369.28421 730.0 387.306396 2710.0 389.319702 1100.0 393.278687 2530.0 405.316101 14300.0 406.31781 1400.0 407.330414 6450.0 411.28949 2460.0 421.311615 1890.0 423.3255 9600.0 424.329987 2000.0 425.344086 860.0 433.31131 4200.0 434.311707 620.0 439.320801 2100.0 441.337585 640.0 451.321503 14080.0 452.324585 830.0 469.33139 38560.0 470.337494 3960.0 487.339905 890.0 657.361572 1100.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639550 PEPMASS=819.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639550 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639550 SCANS=1 83.050102 1700.0 85.028198 2000.0 97.028999 2400.0 107.085297 2200.0 109.027802 2700.0 125.096397 1900.0 127.038803 4100.0 147.1185 1800.0 152.033707 3000.0 153.018097 91900.0 154.020203 2900.0 159.117401 1700.0 161.133194 2500.0 171.029007 20000.0 187.148499 4300.0 189.1642 1900.0 199.149094 2200.0 201.165405 3700.0 203.178299 6200.0 205.159805 4400.0 219.175507 2100.0 221.153595 1800.0 247.169998 3900.0 249.147598 2100.0 279.049194 3600.0 297.059601 7200.0 315.071411 58100.0 316.076813 2300.0 393.278687 1600.0 405.315094 8600.0 407.332611 2100.0 411.29071 2000.0 423.326599 5300.0 425.341705 1600.0 433.311493 5200.0 451.321411 13000.0 452.323303 1900.0 469.331696 33100.0 470.333496 2700.0 487.340393 3300.0 505.350891 2300.0 819.411987 1600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639551 PEPMASS=527.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Arjungenin [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=IFIQVSCCFRXSJV-NWCCWSSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639551 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639551 SCANS=1 167.1082 310.0 225.111801 470.0 249.114899 260.0 277.179596 670.0 298.067688 210.0 437.2229 290.0 465.3349 1690.0 483.345703 10910.0 484.347198 710.0 509.318604 330.0 525.328674 220.0 526.15863 300.0 527.087585 200.0 527.188416 950.0 527.296082 1670.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639552 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639552 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639552 SCANS=1 79.054604 540.0 81.069099 560.0 83.088097 940.0 91.054901 530.0 93.071297 500.0 95.084801 2230.0 107.084396 1000.0 109.1026 2100.0 111.083504 290.0 119.0858 1600.0 121.102402 1300.0 123.117104 1700.0 125.098396 940.0 131.086395 320.0 133.101898 1200.0 135.117493 780.0 137.096497 490.0 139.111603 310.0 145.102005 540.0 147.116592 2000.0 149.133499 1100.0 151.113007 460.0 152.034393 300.0 153.019302 5550.0 156.095795 360.0 157.100494 480.0 159.116196 640.0 161.134094 970.0 163.147705 1940.0 164.151093 290.0 173.132004 1960.0 175.149506 1300.0 177.164398 1800.0 181.100998 340.0 183.117203 500.0 185.133804 2900.0 187.149399 5980.0 188.154694 340.0 189.163895 3110.0 191.143097 1910.0 193.158295 630.0 199.151505 1610.0 201.165604 6380.0 202.166794 610.0 203.144302 4780.0 205.159393 2600.0 207.172501 310.0 209.1586 280.0 211.148102 570.0 213.164902 2550.0 215.179901 1820.0 217.158096 2370.0 219.175293 2400.0 221.154495 1600.0 227.179398 670.0 229.197601 870.0 230.162598 410.0 233.190903 1450.0 241.196503 1100.0 243.212906 890.0 245.153702 1700.0 247.170593 1200.0 249.149994 2730.0 251.165604 440.0 253.195999 840.0 259.169708 870.0 261.149506 300.0 263.179199 970.0 267.209595 640.0 271.207703 280.0 274.186707 310.0 281.225708 520.0 295.238403 390.0 299.201294 570.0 307.227905 310.0 309.256897 350.0 313.218506 440.0 319.233093 430.0 321.254791 320.0 323.280487 290.0 325.21109 330.0 337.217499 360.0 341.24881 310.0 349.250885 500.0 351.270111 440.0 363.303406 290.0 365.28479 430.0 375.305389 380.0 377.323914 420.0 381.316315 380.0 387.304413 2220.0 388.31131 700.0 389.322388 540.0 393.278992 540.0 405.315796 7100.0 406.32019 440.0 407.331299 5120.0 408.340393 340.0 409.27179 340.0 411.333099 480.0 415.298798 280.0 423.327789 6000.0 433.310303 3120.0 451.322906 7100.0 452.325195 390.0 457.3349 290.0 469.332092 18590.0 470.333405 1540.0 603.328979 300.0 639.354126 580.0 657.312683 880.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639553 PEPMASS=698.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639553 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639553 SCANS=1 83.085503 5100.0 85.028297 4700.0 95.085503 8900.0 105.069504 5500.0 107.0858 6500.0 109.100998 13000.0 119.085403 12000.0 121.101196 8800.0 123.116997 5200.0 131.085693 5100.0 133.100998 10000.0 135.117004 13800.0 145.100906 10000.0 147.117004 6800.0 149.132507 8000.0 159.116806 11000.0 161.132507 8700.0 163.148193 12000.0 171.116394 4200.0 173.132294 24000.0 175.147903 25000.0 177.164093 20500.0 179.143707 4100.0 180.087097 6700.0 183.117203 4300.0 185.132599 22000.0 187.1483 52000.0 189.164001 25700.0 191.143005 33100.0 199.148407 14000.0 201.163696 39000.0 203.142899 28000.0 205.158997 18000.0 207.138397 6400.0 209.154404 4500.0 213.164001 15000.0 215.179306 9100.0 217.159195 10000.0 219.174301 11100.0 221.154205 4700.0 223.1689 5500.0 227.179596 5000.0 229.158707 5200.0 231.138107 11400.0 233.153503 7700.0 235.133194 11700.0 237.148804 5100.0 241.195297 4700.0 245.153793 16000.0 247.169495 27700.0 249.149002 71900.0 251.163406 4300.0 259.169189 19000.0 261.14859 4300.0 263.164795 11000.0 273.185486 7900.0 277.179199 8900.0 299.200409 4200.0 307.241913 8000.0 309.258087 6600.0 325.252686 7800.0 353.247101 14000.0 363.26889 4200.0 371.258301 34300.0 373.289307 8200.0 375.305695 11000.0 381.279694 13000.0 391.299591 65800.0 392.304199 5600.0 393.314606 15000.0 399.28891 8100.0 409.310089 75800.0 410.314789 6200.0 411.325592 9600.0 419.295013 55100.0 420.297913 4300.0 421.31189 8000.0 427.285614 26000.0 437.305511 143400.0 438.308014 7300.0 439.321411 16000.0 447.288788 7700.0 455.315613 220900.0 456.320312 18000.0 457.33139 7600.0 465.301208 14000.0 473.326904 104200.0 474.330902 6600.0 483.310089 28500.0 501.320801 63000.0 502.324005 4800.0 519.330078 8400.0 635.378296 23400.0 663.371399 9900.0 698.409607 9300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639554 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_I [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639554 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639554 SCANS=1 105.0709 220.0 107.084396 130.0 109.1026 411.0 116.050003 77.0 119.0839 91.0 127.0392 170.0 135.046295 110.0 137.131805 190.0 140.071793 66.0 145.100906 490.0 149.061493 200.0 151.112305 84.0 153.017593 650.0 159.115494 710.0 159.822205 89.0 161.132294 741.0 162.433197 130.0 165.090805 210.0 169.101501 360.0 173.096802 486.0 175.036499 591.0 175.149597 550.0 177.160095 223.0 185.132095 150.0 186.0336 100.0 187.147705 740.0 189.163193 530.0 199.147995 140.0 201.163406 1265.0 203.144806 1030.0 205.156998 964.0 205.813004 63.0 206.050995 150.0 211.150406 452.0 213.164505 267.0 215.139206 150.0 217.160706 336.0 218.051605 150.0 219.177704 490.0 225.161194 150.0 226.623795 97.0 227.179794 150.0 229.194901 260.0 231.137207 379.0 231.208405 376.0 235.168396 218.0 249.148193 753.0 249.304794 71.0 253.193893 98.0 257.193115 208.0 259.087097 631.0 261.183411 110.0 265.197998 73.0 271.086395 170.0 277.182312 180.0 280.953796 310.0 299.203186 110.0 305.222809 210.0 307.247986 83.0 315.069092 768.0 323.275909 110.0 327.236298 273.0 339.492004 52.0 341.242889 190.0 347.275208 467.0 351.07959 85.0 352.237488 139.0 355.2612 130.0 357.240509 321.0 359.10611 70.0 363.303497 237.0 369.238495 223.0 371.500488 110.0 373.274414 350.0 373.806885 69.0 379.329407 74.0 381.114685 301.0 384.929596 129.0 387.306702 230.0 394.941589 130.0 395.33551 768.0 400.338806 72.0 405.099091 68.0 405.317108 920.0 405.429108 66.0 407.33551 1264.0 409.108185 67.0 411.289307 354.0 413.09549 61.0 423.322906 340.0 423.773407 89.0 425.120209 99.0 429.155792 230.0 433.312592 693.0 437.306885 97.0 440.324585 180.0 441.32431 53.0 451.319489 529.0 451.795898 136.0 452.323303 81.0 454.768311 61.0 469.329498 2297.0 473.629211 66.0 490.213409 150.0 521.133972 170.0 553.17688 64.0 563.149414 85.0 564.153687 67.0 564.349609 147.0 564.808228 89.0 569.067017 370.0 575.161499 61.0 576.101379 730.0 593.204285 200.0 607.212585 150.0 619.990295 50.0 622.196472 73.0 625.335693 110.0 626.184814 278.0 631.38562 2027.0 632.003784 213.0 632.386475 660.0 632.762878 52.0 681.831909 51.0 725.302002 53.0 729.047607 321.0 729.26178 662.0 734.157776 190.0 739.258423 320.0 754.263123 110.0 757.159424 140.0 762.799927 78.0 765.388794 100.0 781.876404 58.0 782.821411 108.0 789.260681 676.0 801.403992 250.0 819.223816 410.0 819.284485 6110.0 819.340576 736.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639555 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_II [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639555 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639555 SCANS=1 83.050102 630.0 107.084702 190.0 109.103203 110.0 125.097702 180.0 145.103699 130.0 147.115494 860.0 149.096893 250.0 151.113297 350.0 153.018402 860.0 157.098206 290.0 161.133896 120.0 163.147797 630.0 170.492706 120.0 171.027496 710.0 171.263794 140.0 175.146301 570.0 181.046707 280.0 185.131607 290.0 187.145798 1220.0 189.164307 340.0 191.070099 130.0 201.162506 1530.0 203.181305 650.0 205.158707 510.0 207.115799 300.0 213.042496 160.0 213.166306 300.0 215.180801 620.0 217.159195 360.0 219.171997 140.0 221.150299 420.0 223.168793 110.0 229.1577 100.0 231.175095 250.0 233.191101 550.0 234.089996 230.0 247.169601 990.0 247.473297 110.0 249.148605 490.0 255.201904 170.0 258.024597 130.0 263.164093 580.0 275.202911 330.0 277.183411 110.0 279.048492 140.0 284.767792 320.0 289.177887 290.0 299.089508 320.0 306.085907 140.0 307.2435 210.0 312.233185 100.0 315.06839 430.0 319.18689 150.0 331.2276 130.0 345.237213 180.0 355.262299 440.0 367.298401 210.0 384.301605 210.0 387.303009 150.0 389.325104 230.0 393.276886 260.0 395.256592 190.0 405.316193 2180.0 407.328003 540.0 411.293091 150.0 417.152313 370.0 425.341705 200.0 433.309601 800.0 439.320404 250.0 441.339203 300.0 445.299286 160.0 449.159302 240.0 451.321686 1020.0 452.320801 180.0 469.331299 1270.0 470.334991 220.0 476.074585 470.0 485.140411 120.0 487.343597 570.0 505.354492 250.0 508.383209 130.0 593.20459 210.0 631.38147 1080.0 632.390503 220.0 646.234314 270.0 654.140076 220.0 739.568481 230.0 778.308472 170.0 810.390076 380.0 819.222717 1200.0 819.323792 1050.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639556 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639556 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639556 SCANS=1 81.070198 5100.0 83.0858 13300.0 85.027802 2600.0 91.0541 1500.0 93.069901 3300.0 95.085999 9300.0 97.065201 1500.0 99.081596 1600.0 105.069504 5800.0 107.085403 8800.0 109.101196 9200.0 111.080399 2200.0 119.085602 10700.0 121.101303 8700.0 123.117203 5900.0 125.096199 12400.0 131.0858 2900.0 133.101105 13100.0 135.116104 6200.0 137.096207 4500.0 143.087708 1300.0 145.101105 13800.0 147.117096 10700.0 149.132599 11400.0 151.111298 8000.0 152.115005 1300.0 153.018799 14800.0 157.100601 3000.0 159.116898 13700.0 161.132599 16600.0 163.148193 14200.0 165.128098 3000.0 171.028702 7100.0 173.132599 14100.0 175.148102 16000.0 177.163895 12500.0 179.180695 1200.0 183.116699 2100.0 185.132401 23500.0 186.134903 1100.0 187.148102 40200.0 188.149506 2200.0 189.163895 20700.0 191.143005 15900.0 193.1586 3000.0 197.132797 2200.0 199.147995 14700.0 201.164001 40700.0 202.167007 1800.0 203.142899 30400.0 205.158401 20800.0 207.175507 4700.0 211.148407 3600.0 213.164505 17200.0 215.179398 13700.0 216.182297 1100.0 217.159103 14300.0 219.174896 20000.0 221.1539 4800.0 223.1492 2700.0 225.161697 2900.0 227.179901 4800.0 229.158295 2700.0 231.173004 11900.0 233.154602 10800.0 235.169403 2100.0 237.148895 4600.0 239.179993 4100.0 241.195602 4900.0 243.211502 3700.0 245.153595 11200.0 247.169495 15200.0 249.148605 29800.0 250.152893 2100.0 251.179703 6000.0 253.196899 3300.0 255.210098 4000.0 257.188293 1700.0 259.169312 8000.0 261.148193 2700.0 263.162994 7800.0 265.195007 2500.0 267.210297 7900.0 269.226593 4300.0 271.205597 1500.0 273.187103 4000.0 275.162811 1800.0 277.178894 8700.0 279.212006 2000.0 281.227112 3300.0 283.205505 3100.0 285.185303 3800.0 287.203003 1800.0 293.226013 1200.0 295.241699 2800.0 297.061096 1200.0 297.184204 1400.0 299.19931 3900.0 305.224792 1300.0 307.246002 1200.0 309.257111 2500.0 313.21521 2400.0 315.068604 3200.0 319.225311 2700.0 325.214691 2300.0 327.230713 2200.0 329.208405 1600.0 331.243195 3400.0 339.234314 1800.0 343.225311 2500.0 345.257294 1800.0 347.272705 3200.0 349.25061 3100.0 351.23291 3200.0 353.246796 1400.0 355.264313 1100.0 357.242798 1800.0 361.290894 1800.0 363.305603 2100.0 365.284393 3800.0 367.262085 1300.0 369.24231 4500.0 371.258606 1300.0 375.302185 1500.0 377.319397 2700.0 379.299408 1100.0 387.30481 13200.0 389.320404 7500.0 393.278503 9600.0 394.28241 1100.0 395.256409 1600.0 405.314606 65100.0 406.316711 6000.0 407.330414 30300.0 408.333008 1700.0 409.311096 1900.0 411.290405 8300.0 412.293304 1500.0 413.26889 2000.0 415.296509 1900.0 421.309113 5900.0 423.325409 43300.0 424.327606 4100.0 425.340607 9500.0 427.319611 2300.0 433.310211 27300.0 434.3125 2100.0 439.320587 9900.0 441.336487 3700.0 451.320587 66500.0 452.323303 8500.0 469.330688 60600.0 470.335297 8000.0 487.339691 1900.0 631.383484 36100.0 632.387512 5300.0 649.395325 1400.0 801.407593 2100.0 819.313171 4100.0 819.412903 3200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639558 PEPMASS=503.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639558 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639558 SCANS=1 100.1138 780.0 109.100899 1100.0 113.060699 380.0 121.0271 340.0 122.069199 630.0 123.118401 960.0 129.054596 380.0 131.069702 1060.0 133.085098 700.0 147.065796 410.0 152.116592 400.0 161.131104 370.0 167.1418 360.0 221.117096 560.0 233.119202 370.0 237.166595 420.0 257.098114 730.0 259.116302 740.0 263.088989 350.0 292.231995 370.0 299.146912 340.0 328.253693 380.0 342.233612 370.0 367.189209 350.0 370.802887 350.0 403.281799 340.0 407.331696 470.0 411.288086 370.0 443.313202 950.0 443.796692 360.0 471.33429 460.0 485.286804 370.0 502.381012 1450.0 503.226196 7600.0 503.334808 35570.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639559 PEPMASS=655.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,19-Dihydroxy-23-oxo-3-[(3,4,5-trihydroxybenzoyl)oxy]olean-12-en-28-oic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H50O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,18,23-26,28-29,39-43H,8-14,17H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=RUNVSEADKFBSKC-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639559 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639559 SCANS=1 81.07 5700.0 83.085602 7700.0 93.070099 4900.0 95.085899 20900.0 97.064499 3300.0 101.0597 3100.0 105.070099 4000.0 107.085899 10000.0 109.100601 10700.0 111.080498 2600.0 115.075699 2300.0 119.0858 20700.0 121.101799 10000.0 123.1175 10400.0 125.023102 4500.0 127.039001 3700.0 131.085602 6600.0 133.101593 19900.0 135.117004 6800.0 137.133102 2000.0 143.085693 2300.0 145.1017 6400.0 147.116806 10000.0 149.132599 9200.0 153.0186 102200.0 154.022598 2200.0 157.100693 3800.0 159.117096 12000.0 161.132599 10700.0 163.148102 14500.0 169.101593 2100.0 171.0289 14200.0 173.132904 21400.0 175.147797 19200.0 177.164505 8800.0 179.143997 2900.0 183.117004 1800.0 185.132401 24200.0 187.1483 29100.0 189.163803 20500.0 191.143799 7000.0 195.138 1800.0 197.132507 3200.0 199.148697 15900.0 201.1642 29400.0 203.143707 26500.0 205.158401 9900.0 207.137497 2100.0 209.153198 2900.0 211.147705 2900.0 213.164307 8400.0 215.143204 8200.0 217.158905 16700.0 219.136902 11200.0 221.154099 4700.0 223.169495 4400.0 225.165207 2900.0 227.179901 5300.0 229.1586 5200.0 231.174103 9600.0 233.1539 10000.0 235.169098 4600.0 237.1633 2700.0 239.179092 3800.0 241.195602 2000.0 245.154007 9500.0 247.168503 7000.0 249.148697 23000.0 251.178894 4400.0 253.195206 4400.0 255.173904 1800.0 257.152802 2600.0 259.170288 3200.0 261.148407 3100.0 263.163696 4300.0 273.184998 3100.0 279.209198 3400.0 281.226593 4700.0 285.184113 1900.0 299.198608 2400.0 305.225006 2200.0 307.243195 6200.0 321.255096 2100.0 325.252411 4100.0 327.232697 7000.0 343.228607 2500.0 345.257904 3400.0 347.272095 2700.0 353.246887 8000.0 365.248993 5000.0 367.260712 2500.0 371.258301 3900.0 375.304413 3400.0 379.2659 4100.0 383.294312 2400.0 385.291595 3300.0 391.263092 5400.0 393.279205 5500.0 403.298004 16000.0 404.302185 3000.0 405.316711 4600.0 411.288605 4000.0 421.309814 33800.0 422.311401 2700.0 423.328003 3000.0 429.299988 3200.0 431.294098 8600.0 439.318909 7400.0 449.304901 21900.0 467.315704 38500.0 468.318909 2300.0 485.3255 11700.0 637.334412 10500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639560 PEPMASS=981.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639560 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639560 SCANS=1 121.100197 170.0 127.039299 580.0 147.117706 120.0 152.033707 230.0 153.019501 2650.0 154.0224 170.0 170.042694 190.0 171.029907 1620.0 187.154999 230.0 189.164307 310.0 201.162903 110.0 203.182495 440.0 215.142395 110.0 219.174194 140.0 221.155502 140.0 245.154999 220.0 249.147903 450.0 251.164001 130.0 279.051208 420.0 315.070312 4360.0 323.273987 290.0 359.252014 230.0 393.321198 160.0 405.315613 390.0 406.321808 250.0 407.327911 470.0 421.303986 150.0 423.327911 210.0 433.313812 170.0 439.317413 400.0 441.341309 220.0 451.318787 2100.0 469.335388 1180.0 470.330505 290.0 487.338989 370.0 488.346405 310.0 505.35141 510.0 631.375916 500.0 703.383911 120.0 783.394409 100.0 801.403076 440.0 891.417603 180.0 909.051086 110.0 935.241577 160.0 963.409424 130.0 981.329407 130.0 981.463196 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639561 PEPMASS=443.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Lyoniresinol [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@H]1[C@H](C=2C(C[C@H]1CO)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3 INCHI=InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 INCHIAUX=ZDVZKBOFCHOPLM-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639561 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639561 SCANS=1 94.978798 110.0 97.028801 300.0 99.7146 110.0 129.070496 160.0 133.096405 100.0 140.918701 140.0 141.069305 170.0 146.075699 150.0 157.064194 110.0 158.067505 500.0 159.040207 210.0 161.095596 280.0 167.070206 300.0 182.093307 190.0 185.976593 150.0 186.901398 290.0 187.074295 320.0 187.544098 180.0 188.028595 530.0 190.088806 210.0 193.985901 160.0 195.080902 350.0 199.005203 180.0 204.081406 130.0 204.960693 350.0 209.5345 150.0 210.960098 220.0 212.545395 240.0 213.025803 180.0 213.973404 390.0 218.055298 280.0 223.537796 160.0 229.088196 180.0 231.103195 250.0 232.557693 480.0 234.014297 100.0 237.035904 190.0 247.098099 350.0 247.563507 200.0 249.107605 450.0 249.882294 100.0 250.111801 370.0 251.0 310.0 256.067505 300.0 259.064301 280.0 264.590088 310.0 272.093689 190.0 279.050507 330.0 280.5896 150.0 280.814087 450.0 281.825989 160.0 283.061615 340.0 284.034088 190.0 286.031189 640.0 293.990509 130.0 295.039215 120.0 298.023895 360.0 303.000488 260.0 321.114197 150.0 323.090912 250.0 324.092712 230.0 324.814606 120.0 333.061615 270.0 333.99231 490.0 335.072693 220.0 346.998108 170.0 348.093597 220.0 351.004211 140.0 353.087891 130.0 356.121002 230.0 356.95871 490.0 360.146912 130.0 363.071594 120.0 365.541412 390.0 368.806488 150.0 381.131012 180.0 390.095093 280.0 394.098907 140.0 397.125092 910.0 401.085602 120.0 406.409088 100.0 410.12381 1010.0 411.10141 170.0 412.699707 100.0 413.145508 500.0 417.086792 190.0 428.142487 1000.0 429.087006 110.0 430.086487 280.0 443.134399 2240.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639562 PEPMASS=981.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639562 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639562 SCANS=1 83.049599 3700.0 85.028801 5400.0 97.028801 4200.0 107.085999 3200.0 109.029297 4000.0 125.096802 4600.0 127.039597 11000.0 145.050095 4000.0 147.117706 3300.0 153.019104 190100.0 154.022003 3900.0 161.133606 4000.0 171.0298 51500.0 173.133408 3600.0 175.1492 5300.0 177.164398 3200.0 185.133606 3500.0 187.148697 7000.0 189.164597 4600.0 191.145493 4300.0 199.149506 3900.0 201.164703 10000.0 203.180695 12500.0 205.159897 8800.0 215.180405 3300.0 217.159805 3200.0 219.174896 4200.0 221.154099 5700.0 247.170593 6900.0 249.150604 6200.0 279.051208 10000.0 297.062103 26900.0 315.07251 151800.0 316.0755 4700.0 393.278015 3700.0 405.316589 15000.0 407.332611 4000.0 421.31131 3300.0 423.327209 11000.0 433.310913 9700.0 439.322601 3200.0 441.338898 3600.0 451.322388 36700.0 452.326294 4900.0 469.333191 53400.0 470.337402 3600.0 487.344696 6100.0 631.38678 8600.0 981.368713 3300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639563 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VII [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639563 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639563 SCANS=1 109.1007 110.0 140.064606 470.0 145.050293 120.0 153.017899 120.0 153.637299 160.0 159.115601 180.0 175.110992 210.0 187.144806 160.0 191.142593 140.0 201.163193 440.0 214.169693 280.0 215.139297 100.0 229.194702 183.0 247.165207 240.0 402.524414 65.0 405.314789 240.0 458.908295 62.0 514.641785 246.0 534.779785 53.0 641.736877 92.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639564 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639564 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639564 SCANS=1 81.069397 6900.0 83.048798 55500.0 85.027802 3300.0 91.053802 4100.0 93.069298 9000.0 95.085503 23600.0 105.068703 5000.0 107.085297 15000.0 109.100899 9800.0 111.0802 6200.0 119.085197 15800.0 121.101097 11000.0 123.116402 11500.0 125.096001 37400.0 131.085297 4900.0 133.100601 20900.0 135.116806 10000.0 137.095795 6300.0 145.100998 9400.0 147.116501 16000.0 149.132294 20200.0 151.111694 3500.0 153.018204 6200.0 157.101303 4300.0 159.116394 13000.0 161.132095 31100.0 163.147903 15000.0 167.106705 2800.0 171.028702 15600.0 173.132507 23900.0 175.147995 27400.0 177.1633 15300.0 179.142899 3300.0 183.116196 3800.0 185.131805 18400.0 187.147797 43200.0 189.1633 34200.0 191.141998 18700.0 193.158203 4400.0 197.132202 4200.0 199.147293 19000.0 201.163498 69100.0 202.167007 2600.0 203.179092 65800.0 205.158401 50200.0 207.172607 3000.0 213.163101 14000.0 215.178894 15400.0 217.158401 21000.0 219.173904 20000.0 221.153305 55100.0 223.169296 4700.0 227.178894 5400.0 229.1577 9500.0 231.173492 18200.0 233.152695 10900.0 235.169205 3100.0 237.147903 3300.0 239.179794 4100.0 241.194107 3200.0 243.172699 3100.0 245.152802 19300.0 247.168793 50700.0 249.148102 51000.0 253.195602 3000.0 259.168304 8700.0 261.147888 9500.0 263.163696 15200.0 265.179688 3400.0 267.211395 3500.0 271.169312 2800.0 273.184692 5600.0 275.165009 3900.0 277.179199 10600.0 281.226898 3300.0 285.184296 3900.0 287.201691 2900.0 299.199707 4600.0 309.257202 2900.0 313.218292 3600.0 315.070312 4800.0 323.271912 8200.0 325.216095 3500.0 327.230988 3600.0 329.247711 3200.0 339.230896 3500.0 341.246613 8400.0 343.226715 4700.0 347.271606 5600.0 353.247101 4900.0 355.262299 20200.0 357.24231 3800.0 365.28421 6800.0 369.27771 25900.0 370.280487 2700.0 371.256805 4500.0 373.275208 4000.0 375.303406 2900.0 377.319092 4300.0 387.303589 30200.0 389.319305 4500.0 393.278015 25000.0 395.329193 3300.0 405.314514 81400.0 406.316803 5000.0 407.330109 28900.0 408.332794 3000.0 411.289001 24000.0 421.309998 12000.0 423.324493 82300.0 424.329803 7600.0 425.340393 9300.0 433.309692 43300.0 434.314697 3800.0 439.320099 20900.0 441.335693 29000.0 451.32019 125400.0 452.323914 11000.0 469.330688 153100.0 470.333191 9500.0 487.341492 23200.0 631.383728 85800.0 632.386475 9900.0 649.392883 2700.0 819.414795 25000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639565 PEPMASS=981.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639565 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639565 SCANS=1 97.028503 3100.0 125.096001 1900.0 127.039001 3400.0 145.049393 2100.0 153.018204 49900.0 171.028595 13800.0 187.1483 2600.0 201.164703 2900.0 203.178604 3400.0 205.158707 2700.0 221.153107 2300.0 247.169601 5000.0 249.148407 2700.0 279.050201 8400.0 297.060699 10200.0 315.071014 99600.0 316.073608 4500.0 333.081604 1600.0 405.313507 7300.0 407.3302 3900.0 423.325409 5300.0 425.339905 1800.0 433.309387 4300.0 441.334808 3600.0 451.319885 23900.0 469.3302 37800.0 470.333008 3100.0 477.124115 1800.0 487.341492 9100.0 488.343994 1800.0 505.348297 3000.0 595.359192 2200.0 631.384094 8900.0 765.381775 2200.0 783.393311 2300.0 801.402405 5300.0 819.414307 7300.0 981.338013 6700.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639566 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=24-O-Galloylsericic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639566 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639566 SCANS=1 77.040001 870.0 79.054802 2300.0 81.070396 7900.0 83.086098 11930.0 91.054398 3630.0 93.070702 7120.0 95.086098 11190.0 97.102402 3470.0 99.0811 1700.0 105.070702 9010.0 107.086304 15880.0 108.089104 480.0 109.102402 10400.0 111.081497 3630.0 113.096199 480.0 117.071999 620.0 119.0858 19170.0 121.101898 17900.0 123.1175 7180.0 125.096703 8200.0 129.071304 530.0 131.086304 3100.0 133.101593 14700.0 134.104095 630.0 135.117401 11660.0 137.096405 3600.0 139.0784 1540.0 143.086502 2300.0 145.101593 10400.0 147.117096 9120.0 149.133698 6130.0 151.113693 3770.0 153.019196 18590.0 157.1026 4850.0 158.110306 510.0 159.117798 10980.0 161.133194 13070.0 163.1483 11830.0 164.151901 550.0 165.128403 1900.0 169.1035 1000.0 171.118103 5110.0 172.126404 490.0 173.133301 14590.0 175.148895 16120.0 176.154602 670.0 177.1642 7900.0 179.1427 810.0 183.118103 2600.0 185.133606 20060.0 186.137604 1500.0 187.149094 23180.0 188.152802 1400.0 189.1651 11770.0 191.145096 7670.0 193.160507 2100.0 195.117706 670.0 197.132294 3700.0 199.149506 10700.0 200.151703 1000.0 201.164795 28770.0 202.167603 2590.0 203.143707 18390.0 205.159393 8200.0 207.175903 1100.0 209.131104 780.0 211.149902 5050.0 213.165405 16220.0 215.181305 12110.0 217.159302 8970.0 219.175293 12490.0 221.154297 1200.0 223.149307 3000.0 225.164398 2400.0 227.180099 4470.0 229.156204 2870.0 231.173996 5660.0 233.1548 3350.0 237.164795 3400.0 239.180206 3000.0 241.196793 4200.0 243.211304 2070.0 245.154404 6930.0 247.171097 7050.0 249.149704 12200.0 250.153702 1300.0 251.179001 2120.0 253.196594 3500.0 255.212708 3610.0 257.191101 2480.0 259.170593 5840.0 261.148407 3840.0 263.16629 2300.0 265.195587 3040.0 267.212006 6090.0 269.228088 610.0 271.207092 1570.0 273.223907 1910.0 275.164886 1490.0 277.180511 2370.0 279.209595 1690.0 281.226807 2190.0 283.208801 540.0 285.186005 2800.0 286.192413 660.0 287.202301 890.0 291.211792 580.0 293.228699 600.0 295.242401 690.0 297.224609 1030.0 299.202515 1200.0 301.21701 1100.0 303.213501 500.0 305.224213 700.0 307.240112 1100.0 309.11319 490.0 309.222504 850.0 313.213013 880.0 317.228088 690.0 319.227203 2280.0 323.27301 610.0 325.254608 610.0 327.233612 1500.0 331.244598 1100.0 333.259888 540.0 335.239014 520.0 337.215302 730.0 339.23349 840.0 341.251007 550.0 343.227509 510.0 345.259399 730.0 347.275085 1400.0 349.254608 2400.0 351.270386 1400.0 355.118591 630.0 365.282501 1190.0 367.264709 700.0 375.305206 640.0 377.323486 2560.0 387.305298 6000.0 388.310211 1000.0 389.320099 1400.0 393.317108 2010.0 395.331604 930.0 405.316101 19670.0 406.319794 2000.0 407.33139 7900.0 411.2883 660.0 423.327515 19630.0 424.328796 1400.0 425.345001 920.0 433.3125 10200.0 439.320312 1200.0 441.3396 750.0 451.322693 11020.0 452.328308 460.0 469.331909 12300.0 470.333893 1450.0 481.193695 440.0 621.309998 450.0 657.354187 470.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639567 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylsericic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639567 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639567 SCANS=1 77.038101 920.0 79.054703 3900.0 81.070602 11000.0 83.049599 29200.0 91.055 3100.0 93.070297 6600.0 95.086098 20400.0 97.066399 2600.0 99.080803 820.0 105.070198 10900.0 106.072701 830.0 107.085999 25500.0 109.101601 16250.0 111.081001 3300.0 119.085899 23940.0 121.101601 14000.0 123.1175 12470.0 125.096703 15000.0 127.039299 1600.0 129.070801 1100.0 131.086105 9890.0 133.1017 19200.0 134.106796 790.0 135.117599 8000.0 137.097305 4200.0 143.087799 960.0 145.101807 14100.0 147.117798 14440.0 149.133194 9550.0 151.112 3800.0 153.018707 50070.0 154.019897 1200.0 155.084106 950.0 157.102097 5260.0 159.117004 14500.0 161.133408 18900.0 163.148499 11640.0 165.127899 2200.0 169.102005 1400.0 171.116592 7100.0 173.133499 15600.0 175.148407 23300.0 177.165497 11300.0 179.143906 1300.0 183.117203 2300.0 185.133102 16300.0 186.136002 1000.0 187.148697 30490.0 189.164307 18900.0 190.166199 950.0 191.143402 9390.0 193.158401 1700.0 195.117996 910.0 197.134094 4280.0 199.148605 14800.0 200.150101 1100.0 201.164307 31300.0 202.166702 1400.0 203.143707 21000.0 204.147903 820.0 205.159103 9000.0 207.173904 1600.0 209.133301 1500.0 211.1465 2300.0 213.164505 13100.0 215.179703 9800.0 217.159805 8660.0 219.175293 8300.0 221.154404 3300.0 223.149796 1700.0 225.1642 3200.0 227.180893 4900.0 229.159103 5000.0 231.174301 7200.0 233.154099 2600.0 237.164505 2480.0 239.179993 3800.0 241.195496 3700.0 243.175903 910.0 245.154099 7920.0 247.169205 5200.0 249.149002 16280.0 251.181396 3210.0 253.195602 4400.0 255.2117 1400.0 257.189209 1000.0 259.170197 6400.0 261.150299 3000.0 263.165405 3300.0 265.195404 3200.0 267.209991 2900.0 269.191315 2700.0 273.187195 2400.0 277.179596 4600.0 279.211487 1900.0 281.226105 4500.0 283.1698 1500.0 285.185486 3360.0 287.200195 1700.0 291.210114 880.0 293.229004 1900.0 295.242188 1100.0 297.190002 880.0 299.200195 1970.0 305.227509 1000.0 307.242889 1800.0 309.258789 1200.0 311.238098 2200.0 313.217896 960.0 323.2742 1690.0 325.216797 1300.0 327.233704 2700.0 331.241089 1730.0 333.259613 1100.0 335.236511 1000.0 337.218903 2080.0 339.232086 1500.0 341.249512 2270.0 343.230194 1000.0 345.2565 870.0 347.274109 2700.0 349.254395 1900.0 351.233185 2300.0 353.247711 1400.0 355.262909 1700.0 361.2901 760.0 365.285889 1700.0 367.265015 900.0 369.276794 1960.0 373.275696 930.0 377.322815 3100.0 387.304504 7680.0 389.319 1000.0 393.28009 2100.0 395.333405 1100.0 405.315491 23700.0 406.318512 1700.0 407.329803 2800.0 409.275299 770.0 411.286285 3500.0 413.303986 820.0 415.297699 840.0 421.309998 930.0 423.326385 12200.0 433.310211 9300.0 439.318512 1500.0 441.338409 920.0 451.320709 11400.0 469.331512 21900.0 470.334198 1600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639568 PEPMASS=535.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639568 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639568 SCANS=1 81.070198 120.0 91.054199 990.0 97.0672 350.0 105.070198 390.0 107.084999 460.0 109.100403 130.0 119.085197 470.0 121.101898 260.0 123.116898 420.0 129.069199 130.0 130.076599 100.0 131.083405 260.0 132.162094 100.0 133.101501 1190.0 144.083405 380.0 145.100906 890.0 147.116501 350.0 149.132095 650.0 151.113007 240.0 157.100693 420.0 159.118103 130.0 160.119797 250.0 167.110001 170.0 169.100098 420.0 171.114395 580.0 173.096603 390.0 175.148804 150.0 177.088394 190.0 185.131699 170.0 187.147903 1780.0 188.150894 200.0 189.163605 800.0 201.162903 1340.0 203.105698 4650.0 204.106293 340.0 205.121902 720.0 212.879196 210.0 217.122498 610.0 219.172806 430.0 221.115402 510.0 233.1138 180.0 235.132004 150.0 237.160904 120.0 239.178207 190.0 243.140396 340.0 245.189697 300.0 247.132599 240.0 249.119507 200.0 257.154694 120.0 263.140015 190.0 271.239807 110.0 279.214691 160.0 282.230103 230.0 283.095703 400.0 291.195404 290.0 309.207794 130.0 311.119385 220.0 363.196503 140.0 377.281097 190.0 387.266998 600.0 389.286011 470.0 390.740204 250.0 399.26651 130.0 406.281189 160.0 423.293091 430.0 425.305786 220.0 435.290405 170.0 455.279114 150.0 469.302612 480.0 471.309814 380.0 488.281494 210.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639569 PEPMASS=714.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI) [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639569 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639569 SCANS=1 81.069504 2600.0 83.084999 3000.0 85.027901 8900.0 91.053398 2900.0 93.069199 2300.0 95.084702 7000.0 97.027 3450.0 105.069199 4400.0 107.084999 8500.0 109.1007 6180.0 117.069397 1300.0 119.084702 9940.0 121.100098 5710.0 123.115501 2100.0 127.038498 3300.0 131.085007 4700.0 133.100998 11200.0 135.116592 9400.0 137.131302 3600.0 143.084396 2900.0 144.064102 980.0 145.101395 12470.0 147.116394 10700.0 149.131195 12070.0 151.039093 2400.0 153.090607 1500.0 155.085098 900.0 157.101898 3600.0 159.115799 8950.0 161.131607 10300.0 162.074295 2200.0 163.147507 9300.0 165.1259 940.0 171.116699 3900.0 173.131897 15600.0 175.147903 17400.0 177.163193 12780.0 179.070099 3520.0 180.086899 2800.0 183.116699 4300.0 185.131805 19200.0 187.147507 51860.0 188.150696 1900.0 189.163193 25300.0 191.106003 14800.0 191.178696 9500.0 193.120697 2770.0 195.117401 1400.0 197.130905 4400.0 199.1474 13850.0 200.151306 1200.0 201.163101 32560.0 201.195801 860.0 202.165802 1600.0 203.106003 101000.0 203.211197 1300.0 204.181305 2500.0 205.121506 14500.0 207.137497 5000.0 209.131699 1400.0 211.146805 4200.0 213.162704 8820.0 215.107101 8300.0 217.121094 15900.0 219.102295 10700.0 221.116898 21400.0 223.146393 860.0 225.164307 930.0 227.179398 7900.0 229.194901 10080.0 231.136795 9190.0 233.152695 6120.0 235.132095 10160.0 237.162994 3500.0 239.178299 1700.0 241.193207 2660.0 243.136902 2700.0 245.189606 14700.0 247.168396 11180.0 249.147797 15800.0 251.127502 6230.0 253.194199 1400.0 255.210602 1200.0 257.151886 2600.0 259.167389 2280.0 261.147888 3400.0 263.163605 3520.0 265.194794 2070.0 267.208893 1600.0 269.18811 2520.0 273.184601 1200.0 275.164398 1500.0 277.177399 830.0 279.208405 790.0 283.207794 800.0 285.183807 780.0 289.181396 790.0 291.192413 880.0 303.207001 870.0 307.239502 4110.0 309.255798 1300.0 325.251312 1400.0 333.220795 1100.0 353.246613 4570.0 359.272614 1400.0 361.255798 780.0 363.266113 940.0 369.255798 870.0 371.256714 9690.0 373.289307 1800.0 377.283203 2410.0 379.264008 3800.0 387.267487 4500.0 389.2836 8300.0 391.297913 5750.0 392.300598 1200.0 395.298004 820.0 397.276306 2230.0 398.278595 800.0 399.270386 1000.0 401.283997 1000.0 405.278687 22490.0 406.281586 1700.0 407.292786 12300.0 409.31189 1700.0 415.262695 930.0 417.277802 9300.0 419.293701 3300.0 423.288208 21100.0 424.292603 1200.0 425.306793 3730.0 433.272705 4770.0 434.275299 850.0 435.287994 20800.0 436.291809 1600.0 437.301788 7400.0 438.306702 990.0 441.294891 1100.0 443.278198 1100.0 445.272614 2800.0 451.284393 15800.0 452.2854 1000.0 453.298706 16400.0 455.313599 9900.0 456.318298 1400.0 463.283203 6900.0 469.293304 20000.0 471.308899 7400.0 473.325012 3400.0 481.293304 8490.0 487.302399 1500.0 489.320007 1400.0 499.304199 28100.0 500.307098 2500.0 517.316101 3300.0 535.327271 900.0 661.357727 4200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639570 PEPMASS=503.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639570 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639570 SCANS=1 100.112198 1100.0 115.075401 320.0 125.061798 720.0 133.085602 760.0 139.076096 350.0 141.092499 370.0 213.110001 560.0 227.1306 430.0 231.123199 430.0 315.2276 500.0 341.231506 450.0 389.197998 330.0 403.315491 470.0 443.349091 370.0 502.380707 990.0 503.20639 7140.0 503.333893 23620.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639571 PEPMASS=663.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor1_(P-WL-1) [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H]2O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)26(45-28(41)14-9-17(32)23(37)18(33)10-14)24(38)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26-,29+/m0/s1 INCHIAUX=RKOLIGNAOBMDAY-KPQZHNCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639571 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639571 SCANS=1 140.116104 260.0 149.021896 1510.0 153.019302 2060.0 167.028702 320.0 174.989197 4370.0 175.987198 290.0 179.104294 520.0 192.997299 1520.0 197.112503 1030.0 222.999893 320.0 235.007904 6470.0 237.132706 350.0 245.048492 640.0 247.010193 800.0 249.025894 320.0 253.016602 1120.0 261.028015 280.0 265.019409 540.0 271.011292 330.0 273.024994 610.0 275.0401 650.0 277.019409 520.0 279.03479 1280.0 287.113586 490.0 301.013489 270.0 306.128296 260.0 315.029205 260.0 319.041992 3640.0 326.99649 2740.0 331.104187 2000.0 337.052612 2370.0 345.008392 1760.0 349.107513 710.0 371.027588 390.0 373.040894 440.0 387.015686 740.0 391.123993 1200.0 447.038696 390.0 469.021393 310.0 489.063293 4970.0 490.071899 500.0 493.166595 880.0 507.074188 14730.0 508.069885 370.0 511.182098 290.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639572 PEPMASS=663.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2) [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639572 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639572 SCANS=1 149.022705 650.0 153.019196 2000.0 174.987503 3890.0 189.003998 890.0 192.998795 740.0 235.009293 6690.0 277.018707 600.0 301.025391 990.0 319.043304 2000.0 327.0 770.0 331.104095 3640.0 337.052612 700.0 345.008789 810.0 345.116486 660.0 359.028015 550.0 391.125092 1200.0 447.053406 1700.0 475.150909 530.0 489.062805 6100.0 507.074097 18730.0 508.076996 510.0 663.188477 24000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639573 PEPMASS=802.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Pedunculagin [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C=C6C(=O)OCC4O INCHI=InChI=1S/C34H24O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-5,15-16,29-30,36-48H,6H2 INCHIAUX=KHMBJGKOFANMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639573 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639573 SCANS=1 81.033897 370.0 85.029503 510.0 127.039398 220.0 231.031204 480.0 257.004303 220.0 259.024811 2160.0 275.020691 230.0 277.034302 13200.0 278.038391 1200.0 303.014008 5630.0 304.017609 380.0 319.045013 210.0 363.036285 320.0 385.057495 410.0 465.063293 410.0 785.066528 460.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639574 PEPMASS=558.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=GG-DMC [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639574 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639574 SCANS=1 77.036499 400.0 81.032303 1260.0 97.028397 440.0 99.043297 670.0 107.048203 420.0 109.026299 820.0 125.0214 880.0 127.037903 740.0 136.010895 340.0 153.017303 19110.0 154.020798 750.0 167.069397 1000.0 169.047699 330.0 171.028793 1500.0 177.053497 450.0 191.068207 660.0 193.086197 1300.0 197.080597 320.0 205.084198 900.0 207.064697 840.0 209.078705 1100.0 213.053497 1000.0 215.068893 410.0 247.096405 380.0 259.096008 960.0 271.09491 320.0 275.090607 400.0 287.089111 440.0 297.055908 580.0 305.100891 430.0 361.246094 520.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639575 PEPMASS=643.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=HDPP-syringaresinol [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=COC1=C(O)C(OC)=CC(C(C(OC2=C(OC)C=C([C@@]3([H])OC[C@@]4([H])[C@]3([H])CO[C@]4([H])C5=CC(OC)=C(O)C(OC)=C5)C=C2OC)CO)=O)=C1 INCHI=InChI=1S/C33H38O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27,31-32,34,36-37H,13-15H2,1-6H3/t19-,20-,27?,31+,32+/m0/s1 INCHIAUX=DJMCDZNKRAGZFR-GVRJIQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639575 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639575 SCANS=1 81.034103 18000.0 103.055298 21000.0 107.050102 23000.0 123.045197 16000.0 131.0504 52000.0 133.065994 18000.0 137.060806 26000.0 145.066193 15000.0 148.052902 16000.0 149.060898 11000.0 151.040497 11000.0 153.055893 43000.0 155.071396 20000.0 161.061203 37000.0 163.076706 54000.0 165.055695 35000.0 167.071503 249000.0 173.061005 31000.0 175.076706 19000.0 177.055695 10000.0 179.071503 9600.0 180.079498 13000.0 181.050903 539000.0 187.076797 24000.0 191.071594 553000.0 192.075897 14000.0 193.087296 49000.0 195.066406 15000.0 203.071396 17000.0 205.087296 22000.0 207.066605 53000.0 208.074402 35000.0 209.081604 17000.0 217.087296 14000.0 219.102905 31000.0 221.082596 10000.0 225.077103 28000.0 226.084595 12000.0 233.081802 40000.0 235.097595 34000.0 245.081299 10000.0 263.092407 33000.0 267.102814 31000.0 279.1026 10000.0 295.097992 9500.0 297.113708 15000.0 325.108398 21000.0 339.122711 10000.0 355.118988 11000.0 357.134705 24000.0 359.149506 15000.0 367.118011 11000.0 385.128601 29000.0 417.155792 16000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639576 PEPMASS=361.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringaldazine [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(OC)C=C(C=NN=CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC INCHI=InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3 INCHIAUX=YARKTHNUMGKMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639576 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639576 SCANS=1 77.038399 7700.0 79.053001 1270.0 81.034401 710.0 82.041298 9260.0 85.028503 9310.0 91.041901 1470.0 92.050903 390.0 93.033203 9130.0 95.048798 8720.0 97.064697 3830.0 104.049004 450.0 105.057999 1970.0 106.067398 1680.0 107.073502 1820.0 108.020203 3770.0 109.051598 450.0 110.035797 7060.0 111.043198 450.0 116.0494 390.0 118.052597 710.0 119.036102 2740.0 120.045197 3130.0 121.052597 2690.0 122.036301 1390.0 123.043999 14230.0 125.059601 4700.0 134.059097 1170.0 135.069107 2420.0 136.038895 1200.0 137.025101 2200.0 138.031204 9140.0 139.039902 940.0 140.046997 23690.0 140.918793 990.0 147.030899 800.0 149.048004 2830.0 150.054092 1010.0 151.062302 1500.0 152.070404 680.0 153.055099 20110.0 155.069794 4050.0 162.054199 1210.0 164.0336 1900.0 165.042603 3850.0 166.048203 2620.0 167.057495 1500.0 170.927597 700.0 174.042801 1200.0 180.065598 11100.0 181.073196 1400.0 182.081207 23080.0 183.086197 550.0 207.074997 1200.0 253.060898 420.0 298.071808 440.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639577 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639577 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639577 SCANS=1 87.054802 260000.0 103.053596 420000.0 120.080498 10030000.0 166.0858 1700000.0 177.1017 820000.0 205.096497 430000.0 223.106995 280000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639578 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639578 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639578 SCANS=1 81.032501 220.0 97.029503 200.0 139.040207 380.0 163.038895 340.0 205.050995 160.0 247.062897 400.0 265.072693 180.0 272.127289 180.0 299.015991 100.0 303.016602 490.0 311.544708 100.0 327.088409 160.0 333.027405 160.0 337.029907 130.0 363.045197 110.0 365.02829 610.0 385.013 120.0 399.042297 120.0 401.050995 190.0 409.016815 190.0 427.02829 1570.0 439.023895 160.0 443.022614 150.0 451.235413 200.0 453.01181 1220.0 455.019409 920.0 463.024994 200.0 465.047394 280.0 469.031006 150.0 471.019592 770.0 479.026886 130.0 493.03421 220.0 495.017914 420.0 497.040802 140.0 517.04071 110.0 521.039185 470.0 522.043701 140.0 525.082703 150.0 529.036926 160.0 531.05481 510.0 535.041626 550.0 543.048401 290.0 547.05011 390.0 553.053894 690.0 555.016418 380.0 557.067993 100.0 563.042297 260.0 565.022095 230.0 567.051208 130.0 569.034119 120.0 569.542114 130.0 571.048218 160.0 573.031616 590.0 575.051697 200.0 576.047607 100.0 578.066406 110.0 579.040527 100.0 581.09137 150.0 583.057129 200.0 585.05249 100.0 587.044373 1060.0 589.062805 400.0 593.066223 120.0 595.059387 730.0 599.042786 180.0 601.027222 100.0 605.052002 180.0 610.06427 150.0 611.080017 280.0 613.356873 120.0 615.04718 260.0 619.039124 180.0 621.055603 100.0 629.057373 320.0 631.07428 620.0 634.046509 170.0 637.063416 1240.0 639.027527 140.0 655.072876 1560.0 657.05957 130.0 660.182617 100.0 663.084778 100.0 667.050476 490.0 673.080017 130.0 681.049683 550.0 691.091797 1120.0 696.053101 120.0 699.064514 170.0 700.067688 190.0 703.085693 450.0 709.112427 770.0 717.072205 300.0 721.081116 340.0 735.082214 1170.0 736.088623 320.0 738.128601 210.0 741.117126 160.0 743.075012 180.0 751.086304 350.0 753.088074 1130.0 754.514893 110.0 761.073486 250.0 765.089294 350.0 767.065674 140.0 789.106812 580.0 790.320374 130.0 791.885193 120.0 825.133118 100.0 833.098999 110.0 851.100586 370.0 869.105103 880.0 887.124878 230.0 887.809998 120.0 1049.216675 180.0 1054.083252 240.0 1055.095947 6510.0 1055.166748 120.0 1056.097656 630.0 1122.088379 660.0 1146.016602 260.0 1163.164551 280.0 1189.084351 210.0 1190.144897 120.0 1206.627319 140.0 1207.126099 350.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639579 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_B [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C8=C(O)C=C9OC(C%10=CC=C(O)C(O)=C%10)C(O)CC9=C8O)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2 INCHIAUX=IGVSILAHFPDUTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639579 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639579 SCANS=1 123.041901 220.0 163.042206 320.0 165.057297 270.0 213.053497 200.0 230.0513 210.0 247.059494 400.0 265.071686 130.0 277.031494 1230.0 285.07431 130.0 303.01059 330.0 341.060608 100.0 343.049591 180.0 357.088013 320.0 365.025696 120.0 369.100006 110.0 371.111603 130.0 387.110687 130.0 424.056702 120.0 427.025208 390.0 433.020905 330.0 437.056213 250.0 437.379303 120.0 439.029205 280.0 443.041107 140.0 451.027008 230.0 455.0242 530.0 461.052795 160.0 469.040314 370.0 479.022095 260.0 483.021698 580.0 493.037994 210.0 505.043304 350.0 515.7724 130.0 517.04071 300.0 518.034485 230.0 523.044617 450.0 535.045593 350.0 536.055298 120.0 553.032471 120.0 555.064514 130.0 571.049194 410.0 575.05011 140.0 583.05542 190.0 587.044495 550.0 595.021423 120.0 597.064087 470.0 599.048889 320.0 607.051514 390.0 610.101501 140.0 615.045776 1260.0 625.051392 330.0 625.332581 110.0 627.07428 170.0 637.054382 160.0 639.037903 160.0 654.049072 150.0 655.089417 1030.0 661.060791 110.0 665.06012 290.0 667.069885 210.0 673.080811 270.0 685.088074 230.0 687.071106 180.0 691.090271 580.0 692.091675 340.0 703.105103 150.0 721.088501 190.0 723.09613 710.0 727.086121 240.0 733.078613 370.0 735.080688 100.0 747.098877 560.0 749.075378 340.0 753.087891 660.0 753.278015 110.0 759.113403 110.0 765.068176 650.0 771.09491 620.0 777.098999 110.0 783.0802 220.0 787.061707 260.0 789.109619 240.0 825.13147 840.0 827.10083 110.0 843.14679 430.0 861.154114 300.0 869.107178 400.0 887.126709 290.0 899.062683 130.0 905.153198 150.0 906.138306 110.0 917.054871 260.0 1005.107117 130.0 1049.090454 110.0 1055.096313 1270.0 1068.520996 150.0 1127.131348 380.0 1145.136353 190.0 1189.133423 190.0 1207.134766 630.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639580 PEPMASS=479.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Petunidin-3-O-B-glucopyranoside [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(O)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 INCHIAUX=CCQDWIRWKWIUKK-QKYBYQKWSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639580 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639580 SCANS=1 203.034195 4700.0 274.046509 17000.0 302.042114 47000.0 317.065491 238900.0 318.067993 5800.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639582 PEPMASS=463.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Peonidin-3-O-glucoside [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 INCHIAUX=ZZWPMFROUHHAKY-OUUKCGNVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639582 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639582 SCANS=1 201.055099 1100.0 229.051102 1700.0 230.055801 1300.0 258.052399 4100.0 286.046509 21600.0 301.070312 56250.0 302.073212 2200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639583 PEPMASS=493.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Oenin [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 INCHIAUX=PXUQTDZNOHRWLI-OXUVVOBNSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639583 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639583 SCANS=1 178.025497 2700.0 242.056793 6500.0 270.051605 8300.0 286.046509 4400.0 287.054291 12000.0 298.0466 4200.0 299.053497 5400.0 315.0495 27900.0 316.057404 7200.0 331.080414 150000.0 332.084503 5500.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639584 PEPMASS=479.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin-3-O-glucoside [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 INCHIAUX=CQLRUIIRRZYHHS-LFXZADKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639584 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639584 SCANS=1 85.029602 610.0 109.027397 650.0 153.023605 450.0 176.114197 170.0 189.056107 180.0 203.039993 100.0 217.050903 300.0 229.048004 120.0 243.063797 380.0 257.0466 220.0 274.047699 620.0 286.849487 140.0 302.045502 680.0 317.066315 3740.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639585 PEPMASS=509.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringetin-3-O-glucoside [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639585 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639585 SCANS=1 81.033798 290.0 84.960197 160.0 97.027199 230.0 140.914795 110.0 153.055298 780.0 166.027695 170.0 185.059998 230.0 193.018906 110.0 213.052002 370.0 229.049301 180.0 230.056793 170.0 231.065094 200.0 259.063202 220.0 272.063904 280.0 283.020599 260.0 286.0495 360.0 287.056091 110.0 291.085907 180.0 308.906799 180.0 311.075104 220.0 314.042603 330.0 315.054291 350.0 331.04599 120.0 332.052185 250.0 347.076691 3760.0 347.976593 120.0 348.081207 330.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639586 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639586 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639586 SCANS=1 71.049103 4340.0 72.051598 240.0 83.050102 310.0 85.028099 3880.0 113.886002 150.0 123.092499 250.0 129.054901 280.0 144.928497 170.0 153.017807 990.0 163.074905 200.0 165.017502 250.0 200.045807 190.0 211.037399 260.0 228.888794 280.0 229.050797 180.0 257.042297 340.0 265.804993 160.0 271.061005 370.0 285.038086 730.0 303.049011 8900.0 304.051392 430.0 367.080902 160.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639587 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639587 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639587 SCANS=1 73.027901 850.0 81.034599 310.0 85.028999 1600.0 87.044197 390.0 91.038101 490.0 97.028603 820.0 121.028801 740.0 135.093796 390.0 153.018097 1100.0 165.020203 1000.0 199.943298 400.0 213.055405 1140.0 258.0513 630.0 259.062012 1200.0 287.055695 20260.0 288.058685 1270.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639588 PEPMASS=347.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringetin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(OC)C(O)=C(OC)C3 INCHI=InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 INCHIAUX=UZMAPBJVXOGOFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639588 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639588 SCANS=1 93.041397 130.0 97.9991 250.0 105.041702 250.0 109.037102 400.0 111.017303 520.0 111.898903 140.0 115.064201 220.0 119.021202 170.0 121.037201 490.0 124.024696 390.0 125.069397 320.0 128.069702 170.0 131.934296 130.0 137.069199 640.0 137.174393 140.0 139.047104 960.0 146.083099 120.0 150.039993 330.0 153.027603 2980.0 154.069 280.0 157.0755 280.0 159.056396 120.0 165.025894 1340.0 166.033096 210.0 170.046494 210.0 171.053406 180.0 173.037903 290.0 182.044296 210.0 185.072205 430.0 188.055603 450.0 189.027206 450.0 191.040207 350.0 200.058594 180.0 201.067001 310.0 202.034103 220.0 203.047897 290.0 203.819397 100.0 214.071106 210.0 214.924896 260.0 217.059296 130.0 226.873901 140.0 227.044296 250.0 229.059296 900.0 230.068207 120.0 231.097794 540.0 232.047699 240.0 233.053406 110.0 241.058701 130.0 241.850403 100.0 243.073105 630.0 244.045898 1210.0 244.802597 360.0 245.053497 430.0 256.864288 180.0 257.053192 1020.0 258.060089 2360.0 258.185699 110.0 258.836914 240.0 259.069 560.0 259.844696 140.0 260.039612 160.0 261.048187 500.0 263.066193 140.0 269.052307 2200.0 272.043091 270.0 273.045502 150.0 283.032013 770.0 284.040009 430.0 285.05011 1390.0 286.058594 1530.0 287.065308 2600.0 289.043091 480.0 291.095093 1120.0 298.06189 140.0 300.037506 130.0 302.049591 950.0 303.058105 480.0 304.225891 110.0 305.463409 110.0 314.049805 200.0 315.059906 650.0 316.960785 100.0 329.149109 380.0 331.055298 2260.0 332.059204 1050.0 333.063995 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639589 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2 [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639589 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639589 SCANS=1 123.044601 110000.0 137.023499 36000.0 271.059601 42000.0 287.055115 2080000.0 288.058594 65000.0 299.05481 70000.0 419.074707 54000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639590 PEPMASS=175.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639590 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639590 SCANS=1 77.039597 320000.0 89.039803 340000.0 91.018898 69000.0 93.034698 100000.0 103.055298 48000.0 105.034698 290000.0 119.050301 812000.0 130.042297 80000.0 131.0504 594000.0 132.021896 51000.0 133.029602 963000.0 147.045303 545000.0 175.040497 2400000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639591 PEPMASS=191.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Scopoletin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013639591 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639591 SCANS=1 104.026802 168000.0 120.021698 47500.0 148.016693 162400.0 176.011703 311000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639592 PEPMASS=339.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Esculin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639592 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639592 SCANS=1 89.039299 360000.0 105.034302 820000.0 133.029297 1700000.0 176.011093 530000.0 177.019302 17660000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639593 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Aesculetin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013639593 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639593 SCANS=1 77.039803 350000.0 79.018997 150000.0 89.039902 710000.0 93.034897 210000.0 105.034698 880000.0 121.0299 160000.0 133.029602 1000000.0 149.024994 250000.0 177.019608 1100000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639594 PEPMASS=271.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringenin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013639594 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639594 SCANS=1 83.013199 350000.0 93.033897 290000.0 107.013199 671000.0 119.049599 2822000.0 145.028702 53000.0 151.003098 1515000.0 165.018494 81000.0 177.0186 150000.0 187.0392 70000.0 271.060303 260000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639595 PEPMASS=609.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hesperidin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639595 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639595 SCANS=1 164.010895 3100.0 242.058395 2400.0 257.081787 3500.0 286.049011 5100.0 301.071686 147600.0 302.075287 6700.0 325.072205 4100.0 343.081604 2900.0 609.181213 15000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639596 PEPMASS=609.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neohesperidin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639596 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639596 SCANS=1 286.048401 4900.0 301.071289 162500.0 302.075104 3300.0 609.182007 50000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639597 PEPMASS=303.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Taxifolin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639597 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639597 SCANS=1 83.013496 23000.0 107.013397 8000.0 109.029099 12000.0 121.029297 14000.0 123.045097 21000.0 124.0168 9800.0 125.0243 335500.0 147.045303 7100.0 149.023895 19000.0 150.032501 23000.0 151.039902 66000.0 152.011398 22000.0 153.018997 26000.0 174.031906 12000.0 175.039703 49100.0 177.019302 23000.0 178.998596 11000.0 180.005798 8300.0 181.014008 6900.0 188.048294 7500.0 189.055695 15000.0 193.050201 15000.0 199.0401 24000.0 201.019394 8900.0 217.050598 34000.0 241.050293 19000.0 259.06131 9800.0 275.054993 6900.0 285.040314 51300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639600 PEPMASS=301.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,6?-Dihydroxy-4,4?-dimethoxydihydrochalcone [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=1C(O)=CC(OC)=CC1O)CCC2=CC=C(OC)C=C2 INCHI=InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3 INCHIAUX=VVDZZNWYISOIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639600 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639600 SCANS=1 96.022003 169000.0 97.029602 37000.0 119.050499 120000.0 124.016701 649000.0 137.024597 27000.0 138.032196 19000.0 139.0401 71000.0 149.996002 25000.0 152.011597 1043000.0 165.019302 161000.0 166.026901 68000.0 167.034897 20000.0 180.042694 90000.0 181.066101 21000.0 188.047699 51000.0 193.050507 49000.0 203.070999 57000.0 225.055695 48000.0 240.078903 20000.0 253.0504 500000.0 268.0737 231000.0 283.097198 180000.0 286.08429 110000.0 301.10791 730000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639601 PEPMASS=285.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013639601 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639601 SCANS=1 93.0354 54000.0 108.022202 18000.0 117.035599 21000.0 143.051193 18000.0 159.046402 26000.0 161.025696 11000.0 185.061996 10000.0 187.041397 24000.0 211.041306 10000.0 227.035995 14000.0 229.051407 11000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639602 PEPMASS=477.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639602 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639602 SCANS=1 71.013901 130000.0 107.014099 100000.0 113.024597 100000.0 121.0298 180000.0 151.003998 1000000.0 163.003906 150000.0 178.998901 600000.0 245.0457 120000.0 255.030197 160000.0 273.040588 140000.0 283.024902 150000.0 301.036285 4880000.0 302.039001 150000.0 477.068115 210000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639603 PEPMASS=463.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639603 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639603 SCANS=1 151.003693 300000.0 178.998398 190000.0 243.029999 160000.0 255.029999 550000.0 271.024994 1100000.0 300.027496 5000000.0 301.034912 1910000.0 463.087708 1400000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639604 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hyperoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639604 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639604 SCANS=1 151.003906 290000.0 178.998795 180000.0 243.029999 160000.0 255.030106 560000.0 271.025085 1200000.0 300.02829 5510000.0 301.035797 1600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639605 PEPMASS=315.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013639605 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639605 SCANS=1 83.013496 3700.0 107.014503 7000.0 108.022003 4500.0 120.022202 1300.0 121.999397 1100.0 124.016602 1300.0 135.009003 1300.0 136.017807 1100.0 148.016403 3500.0 149.996399 1400.0 151.004105 14200.0 163.003693 2700.0 164.011093 5400.0 183.043503 1000.0 200.046799 1300.0 215.033493 920.0 216.042007 2100.0 227.034805 3400.0 228.042297 900.0 243.029694 3900.0 244.037796 910.0 255.030106 3300.0 271.025085 6030.0 272.03299 1700.0 283.025909 3400.0 299.022186 1600.0 300.027893 55400.0 301.031189 1300.0 315.050903 17000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639606 PEPMASS=449.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Astilbin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639606 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639606 SCANS=1 83.014297 71000.0 107.014297 259000.0 123.0457 58000.0 124.016998 22000.0 125.024902 330000.0 150.0327 249000.0 151.004105 1577000.0 152.011993 338000.0 153.019699 25000.0 175.040405 45000.0 177.019608 50000.0 178.998993 130000.0 180.006699 140000.0 199.040802 37000.0 217.050903 38000.0 241.051193 42000.0 257.045593 25000.0 259.06131 25000.0 275.056213 22000.0 285.04071 632000.0 297.097809 45000.0 303.050995 69000.0 449.108307 30000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639607 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoastilbin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639607 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639607 SCANS=1 83.013901 110000.0 107.014099 410000.0 123.045403 99000.0 125.024696 617000.0 150.032593 390000.0 151.003906 3464000.0 152.011703 616000.0 153.019302 53000.0 175.040405 77000.0 177.019501 110000.0 178.998993 290000.0 180.006805 320000.0 199.040405 60000.0 217.051102 57000.0 241.050903 81000.0 285.040497 1474000.0 297.097992 140000.0 303.050995 230000.0 449.108612 78000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639608 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639608 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639608 SCANS=1 83.012901 99000.0 107.012802 391000.0 123.044197 90000.0 125.023399 535000.0 150.031403 390000.0 151.002808 2746000.0 152.010498 505000.0 153.018295 50000.0 175.038895 74000.0 177.018295 89000.0 178.997696 250000.0 180.005402 280000.0 199.039093 63000.0 217.049805 63000.0 241.049606 61000.0 257.044708 44000.0 259.059998 47000.0 275.055389 44000.0 285.039703 1109000.0 297.096985 100000.0 303.05011 170000.0 449.108093 67000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639609 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoastilbin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639609 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639609 SCANS=1 83.013397 13000.0 107.013298 47500.0 123.045097 8700.0 124.015999 4200.0 125.023903 53800.0 133.029007 3500.0 135.0448 3700.0 149.024307 3900.0 150.031799 49300.0 151.003204 278100.0 152.010895 69600.0 153.0186 8800.0 175.038803 10000.0 176.011093 4600.0 177.018707 7800.0 178.998306 22000.0 180.006195 31100.0 181.014603 3700.0 199.039703 7300.0 217.050095 9800.0 241.050095 8000.0 257.0448 5300.0 259.060303 3800.0 275.055511 5200.0 285.039795 103000.0 297.097992 4400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639610 PEPMASS=382.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639610 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639610 SCANS=1 71.013901 1500.0 115.003502 3500.0 134.047302 40400.0 162.078796 4300.0 188.056 710.0 206.0681 13830.0 250.056 710.0 266.088501 1200.0 382.100006 2400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639611 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639611 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639611 SCANS=1 72.993301 11000.0 116.050697 94000.0 128.050507 70000.0 130.066406 91000.0 142.066193 48000.0 158.060898 51000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639612 PEPMASS=223.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639612 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639612 SCANS=1 93.0345 687000.0 121.029503 447000.0 135.045197 66000.0 148.016495 31000.0 149.024704 191000.0 163.040207 50000.0 164.048401 52000.0 165.019394 70000.0 193.014603 231000.0 208.038498 24000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639613 PEPMASS=267.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639613 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639613 SCANS=1 72.008499 14000.0 73.0401 713000.0 93.033897 13000.0 106.041603 22000.0 119.049599 160000.0 131.045303 17000.0 136.076294 75000.0 163.039703 49000.0 180.066101 110000.0 193.097504 65000.0 237.087402 29000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639615 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Phenyllactic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC=1C=CC=CC1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639615 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639615 SCANS=1 72.993103 90000.0 74.000801 13000.0 91.055298 13000.0 101.039597 51000.0 103.055199 154000.0 117.034798 30000.0 119.050201 111000.0 147.045105 39000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639616 PEPMASS=151.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Hydroxyphenylacetic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639616 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639616 SCANS=1 73.734299 300.0 77.039497 6130.0 79.055397 8210.0 79.060997 790.0 92.027901 360.0 93.034599 7000.0 105.034203 3700.0 106.0429 1580.0 107.050201 13420.0 110.016701 250.0 125.147102 240.0 151.037506 410.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639617 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) INCHIAUX=PAFLSMZLRSPALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639617 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639617 SCANS=1 72.9935 2000.0 123.045303 1800.0 134.038696 1300.0 135.045395 2800.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639618 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=DL-4-Hydroxyphenyllactic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639618 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639618 SCANS=1 72.993401 519000.0 74.001297 89000.0 77.039902 36000.0 93.034897 100000.0 105.034698 41000.0 106.042801 55000.0 107.050598 190000.0 116.026901 20000.0 117.035004 95000.0 119.050903 610000.0 132.022003 27000.0 133.029999 51000.0 134.037903 790000.0 135.045898 1061000.0 163.040894 258000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639619 PEPMASS=186.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-Indoleacrylic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CNC=2C=CC=CC12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) INCHIAUX=PLVPPLCLBIEYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639619 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639619 SCANS=1 116.051201 110000.0 140.051102 25000.0 142.067093 777000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639624 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2,3-dihydroxybenzoic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=C(O)C1O 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=CCMSLIB00013639624 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639624 SCANS=1 80.026604 6500.0 81.034599 24000.0 91.018997 40000.0 108.021698 251000.0 109.029404 285000.0 153.018906 5000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639625 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gamma-resorcylic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C(O)=CC=CC1O 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=CCMSLIB00013639625 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639625 SCANS=1 91.018997 478000.0 109.029602 1233000.0 135.008896 288000.0 153.019394 93000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639627 PEPMASS=167.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Vanillic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C(OC)=C1 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=CCMSLIB00013639627 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639627 SCANS=1 80.026604 5200.0 91.018799 14000.0 108.021797 104900.0 123.045197 5700.0 152.011597 57000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639628 PEPMASS=169.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gallic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639628 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639628 SCANS=1 79.018997 526000.0 81.034599 130000.0 83.014099 24000.0 95.014 41000.0 97.029503 110000.0 107.013901 71000.0 123.009003 48000.0 124.0168 238000.0 125.024597 1274000.0 169.014099 31000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639629 PEPMASS=163.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=p-coumaric_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639629 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639629 SCANS=1 91.055298 38000.0 93.034599 203000.0 117.034798 52000.0 119.0504 745000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639630 PEPMASS=353.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639630 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639630 SCANS=1 85.029602 147000.0 87.008797 25000.0 93.034698 41000.0 111.045197 21000.0 127.040298 35000.0 135.045303 24000.0 161.024597 17000.0 191.056396 894000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639632 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639632 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639632 SCANS=1 78.009804 32900.0 89.002403 15000.0 95.012604 181900.0 106.005096 8700.0 109.028099 3500.0 121.028099 28600.0 123.0075 201100.0 138.031006 17000.0 166.997101 66600.0 182.020599 40400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639634 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639634 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639634 SCANS=1 106.042702 32000.0 133.029694 277000.0 134.037903 712000.0 178.027802 67000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639635 PEPMASS=179.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639635 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639635 SCANS=1 79.055199 50000.0 89.039703 110000.0 106.042297 27000.0 107.049896 44000.0 117.034302 19000.0 134.037292 431000.0 135.045105 940000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639636 PEPMASS=195.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_vanillate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639636 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639636 SCANS=1 79.019096 31000.0 107.014099 328000.0 151.004303 127000.0 152.011597 7500.0 180.042801 92000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639637 PEPMASS=207.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639637 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639637 SCANS=1 77.039597 29000.0 105.034203 31000.0 106.042297 39000.0 107.050003 28000.0 132.0215 180000.0 133.029495 1590000.0 134.037292 840000.0 135.045197 1220000.0 161.024597 518000.0 179.035202 251000.0 207.065994 230000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639638 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639638 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639638 SCANS=1 77.038803 356000.0 105.0336 578000.0 132.020706 50000.0 133.028503 1360000.0 134.036102 54000.0 149.023193 37000.0 177.018097 150000.0 178.062393 29000.0 206.057297 540000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639639 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_gallate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639639 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639639 SCANS=1 78.008797 2040000.0 79.016502 200000.0 106.003502 130000.0 123.006203 150000.0 124.016602 6720000.0 125.021896 1800000.0 168.0056 150000.0 169.014206 720000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639640 PEPMASS=160.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tryoptophol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639640 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639640 SCANS=1 72.001099 330.0 72.670799 150.0 77.9692 140.0 78.367798 260.0 83.443901 180.0 89.026398 140.0 90.397003 140.0 98.901802 150.0 106.234001 110.0 114.9832 130.0 116.050499 4100.0 119.632599 140.0 122.312897 200.0 124.241798 110.0 128.050995 5320.0 129.059097 590.0 130.066498 5860.0 131.037399 300.0 132.074295 470.0 135.082199 140.0 136.832001 110.0 140.054596 360.0 142.065796 4800.0 142.890503 1500.0 146.243607 110.0 155.996902 360.0 158.063904 310.0 159.030106 100.0 159.893204 1010.0 160.039505 1310.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639641 PEPMASS=203.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tryptophan [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639641 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639641 SCANS=1 72.0093 42000.0 74.024803 601000.0 116.050903 1579000.0 130.066406 53000.0 142.066498 349000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639642 PEPMASS=301.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013639642 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639642 SCANS=1 83.013702 1199000.0 93.0345 997000.0 95.013702 73000.0 96.021599 79000.0 107.013702 1911000.0 108.0215 200000.0 109.029404 280000.0 121.029404 2015000.0 124.016602 55000.0 133.029205 73000.0 135.044907 45000.0 145.029205 51000.0 149.024399 250000.0 151.003601 2439000.0 159.044998 87000.0 161.024307 130000.0 163.003693 138000.0 164.011505 130000.0 178.998596 230000.0 183.0448 48000.0 187.039993 62000.0 201.055298 52000.0 211.039902 53000.0 227.034897 76000.0 243.029694 50000.0 245.045502 97000.0 301.035187 85000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639643 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Rutin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639643 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639643 SCANS=1 151.003906 190000.0 178.998795 190000.0 255.030106 140000.0 271.024902 300000.0 300.028412 5200000.0 301.035797 2540000.0 609.147095 6100000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639644 PEPMASS=227.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639644 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639644 SCANS=1 93.0345 61000.0 115.055397 230000.0 117.0345 220000.0 119.050301 140000.0 141.070999 73000.0 143.0504 1822000.0 145.029404 35000.0 156.058105 38000.0 157.065796 110000.0 159.081604 130000.0 167.050003 34000.0 180.058304 41000.0 181.065796 110000.0 182.0737 130000.0 183.081604 170000.0 184.052994 41000.0 185.060898 838000.0 227.071503 600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639645 PEPMASS=389.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639645 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639645 SCANS=1 143.050507 200000.0 181.066193 120000.0 183.081696 110000.0 185.061096 410000.0 197.061005 85000.0 225.056 1210000.0 226.063293 220000.0 227.071899 4240000.0 228.074799 130000.0 389.124786 110000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639647 PEPMASS=243.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639647 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639647 SCANS=1 81.034599 77000.0 109.029602 120000.0 129.070999 95000.0 130.042603 350000.0 131.0504 400000.0 133.029694 270000.0 135.045303 380000.0 141.034805 140000.0 143.050293 130000.0 145.065994 110000.0 155.050293 87000.0 157.065903 160000.0 158.037506 260000.0 159.045395 4190000.0 161.024506 160000.0 172.053101 240000.0 173.060806 490000.0 175.076401 410000.0 181.065796 95000.0 183.045197 200000.0 185.060806 130000.0 197.060898 220000.0 198.068405 120000.0 199.076401 435000.0 200.047699 100000.0 201.055801 1300000.0 225.055695 210000.0 241.050705 76000.0 243.066498 1700000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639648 PEPMASS=453.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Viniferin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639648 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639648 SCANS=1 93.034401 248000.0 119.049896 147000.0 121.029404 46000.0 143.050003 20000.0 145.0289 38000.0 169.065903 14000.0 181.065094 19000.0 183.045105 17000.0 185.060593 24000.0 196.052597 27000.0 197.060501 112000.0 198.068207 44000.0 199.0401 15000.0 209.060394 26000.0 211.039703 31000.0 212.047302 23000.0 213.055206 32000.0 223.075699 14000.0 224.047394 36000.0 225.055298 321000.0 226.062897 119000.0 227.070404 24000.0 237.055298 33000.0 238.063004 18000.0 239.070496 25000.0 240.042206 55000.0 241.050095 38000.0 247.075607 16000.0 251.070602 22000.0 253.050201 110000.0 254.0569 16000.0 259.075806 14000.0 261.091614 28000.0 262.062897 19000.0 263.070587 48000.0 264.078186 15000.0 265.086487 64000.0 267.065491 24000.0 273.0914 41000.0 275.070496 58000.0 276.078308 18000.0 277.086395 60000.0 278.093903 14000.0 279.102112 61000.0 285.091705 15000.0 287.070801 16000.0 289.086304 55000.0 291.10199 78000.0 297.090698 19000.0 301.085907 42000.0 302.093903 24000.0 303.065491 85000.0 304.072815 32000.0 305.081085 61000.0 307.096802 18000.0 315.102203 38000.0 317.080994 66000.0 318.088196 20000.0 319.096985 35000.0 325.123291 16000.0 327.102509 19000.0 328.07309 19000.0 329.081207 49000.0 331.096893 20000.0 333.076294 115000.0 341.08139 50000.0 342.089111 23000.0 343.096588 69000.0 345.075897 124000.0 346.083588 130000.0 347.091614 269000.0 359.091614 209000.0 360.097504 15000.0 365.117615 33000.0 367.132812 83000.0 368.104095 15000.0 369.112305 159000.0 383.128296 53000.0 385.143585 110000.0 391.132996 33000.0 393.112213 36000.0 395.091187 22000.0 409.143311 45000.0 411.122986 130000.0 435.122894 120000.0 453.133514 680000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639649 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Astringin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639649 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639649 SCANS=1 135.045105 40000.0 159.044998 591000.0 172.052902 48000.0 173.060593 110000.0 175.076202 120000.0 185.060501 43000.0 197.060394 72000.0 199.076294 175000.0 201.055695 529000.0 213.055298 42000.0 225.055405 77000.0 241.050507 200000.0 243.066605 2245000.0 244.069595 68000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639651 PEPMASS=136.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Aminobenzoic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639651 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639651 SCANS=1 70.837898 140.0 76.970901 340.0 78.025101 150.0 80.845703 120.0 81.527603 240.0 86.4254 110.0 88.292 150.0 92.050697 4860.0 93.758102 130.0 94.533203 120.0 101.806 220.0 103.673599 150.0 107.585297 200.0 110.195702 120.0 110.8619 140.0 114.365997 360.0 118.940804 310.0 122.146599 160.0 123.162697 240.0 123.6175 310.0 130.611893 140.0 132.696503 170.0 135.914093 100.0 136.039597 240.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639655 PEPMASS=191.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Citric_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639655 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639655 SCANS=1 85.0298 18800.0 87.008797 56400.0 111.008797 42400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639656 PEPMASS=120.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Cysteine_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(O)=O)(CS)N INCHI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 INCHIAUX=XUJNEKJLAYXESH-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639656 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639656 SCANS=1 101.770599 67.0 104.990196 62.0 105.540703 56.0 109.654503 160.0 109.957703 266.0 114.332703 130.0 115.704697 56.0 116.181198 65.0 116.667801 62.0 119.183701 221.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639657 PEPMASS=102.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gamma-aminobutyric_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CCCN INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639657 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639657 SCANS=1 71.930901 350.0 78.603996 140.0 79.587799 240.0 82.013199 130.0 85.928299 120.0 86.737801 190.0 92.208801 100.0 98.0177 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639658 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Glutamic_acid_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CCC(O)=O)(C(O)=O)N INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639658 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639658 SCANS=1 74.024498 620.0 102.056099 12900.0 128.035995 1300.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639659 PEPMASS=145.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Glutamine_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CCC(N)=O)(C(O)=O)N INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639659 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639659 SCANS=1 74.024902 3600.0 82.029999 1000.0 84.045799 2300.0 109.041199 900.0 127.050499 2230.0 145.060898 600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639663 PEPMASS=145.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Lysine_hydrate_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CCCCN)(C(O)=O)N INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639663 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639663 SCANS=1 97.076202 3140.0 99.091599 660.0 128.072693 560.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639664 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Malic_acid_(L(-)) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(O)=O)(C(O)=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639664 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639664 SCANS=1 71.013603 11900.0 72.992897 7400.0 89.024902 630.0 115.004204 3700.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639666 PEPMASS=131.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ornitine_hydrochloride_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(O)=O)(CCCN)N INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 INCHIAUX=AHLPHDHHMVZTML-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639666 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639666 SCANS=1 81.046402 640.0 83.062202 3400.0 85.077499 580.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639668 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639668 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639668 SCANS=1 71.050102 1645000.0 72.008904 40000.0 88.040398 678000.0 99.044998 250000.0 116.071701 35000.0 146.082306 332000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639669 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639669 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639669 SCANS=1 72.0093 37000.0 103.055702 42000.0 147.045898 11000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639672 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sorbitol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CO)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639672 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639672 SCANS=1 71.014 141000.0 73.029701 25000.0 89.024696 17000.0 101.024597 16000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639674 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tartaric_acid_(L+) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@H](C(O)=O)O)(C(O)=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 INCHIAUX=FEWJPZIEWOKRBE-JCYAYHJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639674 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639674 SCANS=1 72.991402 34690.0 73.999802 1200.0 75.006599 2200.0 87.007004 15900.0 103.002403 600.0 149.007202 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639675 PEPMASS=200.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Thiabendazole [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639675 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639675 SCANS=1 81.975304 3700.0 141.045303 6700.0 156.058105 1200.0 172.010193 4800.0 173.017899 26300.0 200.0289 890.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639677 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tyrosine_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639677 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639677 SCANS=1 72.009201 87000.0 74.024902 14000.0 93.034698 71000.0 119.050598 166000.0 163.040695 40000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639679 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639679 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639679 SCANS=1 77.040001 16000.0 81.035004 58000.0 83.014198 230000.0 93.034897 25000.0 96.022202 46000.0 105.035103 48000.0 107.014198 76000.0 124.016998 60000.0 125.024902 454000.0 130.042999 30000.0 131.050705 48000.0 133.030304 48000.0 134.0383 11000.0 135.045593 23000.0 151.004196 52000.0 152.011795 50000.0 153.019394 11000.0 173.061401 19000.0 177.056198 120000.0 201.056305 17000.0 213.056305 11000.0 259.061493 11000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639680 PEPMASS=311.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639680 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639680 SCANS=1 72.9907 58000.0 87.006401 140000.0 103.000999 21000.0 107.047501 29000.0 134.034698 94000.0 135.042603 1151000.0 149.0065 120000.0 179.032196 160000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639681 PEPMASS=433.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Avicularin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O 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/t13-,15-,17+,20-/m0/s1 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639681 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639681 SCANS=1 108.021797 1600.0 148.016098 1500.0 151.003799 3200.0 163.001999 1400.0 199.039307 1100.0 216.043198 1300.0 226.024994 920.0 227.034302 4100.0 243.030396 9800.0 254.023102 1800.0 255.029907 19100.0 271.025208 47800.0 272.031097 3400.0 300.027405 44300.0 301.033691 7700.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639682 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639682 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639682 SCANS=1 77.039101 48000.0 80.026199 42000.0 81.033997 160000.0 83.013199 190000.0 93.033997 140000.0 95.049698 223000.0 97.028999 294000.0 105.033997 57000.0 108.021103 130000.0 109.028999 894000.0 117.033997 53000.0 121.028999 210000.0 122.036903 190000.0 123.0448 800000.0 125.023903 240000.0 135.0448 87000.0 137.024094 180000.0 138.031799 34000.0 145.029099 72000.0 146.036896 35000.0 149.024094 85000.0 150.031906 66000.0 151.039703 160000.0 159.0448 120000.0 160.052505 41000.0 161.060501 68000.0 162.031693 31000.0 163.039795 27000.0 164.011002 53000.0 165.018997 40000.0 173.060394 56000.0 175.076294 64000.0 179.034607 27000.0 187.039597 77000.0 188.047501 56000.0 201.055206 25000.0 202.063095 18000.0 203.070999 120000.0 205.0504 47000.0 221.081802 64000.0 245.081696 55000.0 289.071503 36000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639683 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Epicatechin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639683 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639683 SCANS=1 81.034599 77000.0 83.013802 89000.0 93.0345 69000.0 95.050201 84000.0 97.029503 130000.0 108.021698 63000.0 109.029602 470000.0 121.029701 110000.0 122.037498 88000.0 123.045403 419000.0 125.024696 120000.0 135.045303 53000.0 137.024704 94000.0 145.029907 25000.0 149.024902 48000.0 150.032593 28000.0 151.040497 76000.0 159.045502 64000.0 160.053406 13000.0 161.061295 35000.0 162.032501 13000.0 164.011703 18000.0 165.019897 14000.0 175.076996 17000.0 179.035294 14000.0 187.040497 20000.0 188.048401 20000.0 202.063995 10000.0 203.071899 64000.0 205.051193 27000.0 221.082596 27000.0 245.082397 31000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639684 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013639684 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639684 SCANS=1 77.039101 19000.0 79.018402 13000.0 80.026199 15000.0 83.013298 65000.0 89.039101 10000.0 91.018303 41000.0 92.026299 71000.0 93.034103 376000.0 95.013496 33000.0 105.034203 36000.0 107.013397 75000.0 108.021202 110000.0 109.028999 60000.0 117.034203 248000.0 119.050003 13000.0 121.028999 10000.0 129.033997 10000.0 130.042099 39000.0 131.049896 49000.0 132.021194 20000.0 133.029205 33000.0 135.008301 39000.0 137.024902 11000.0 141.034195 17000.0 143.049805 120000.0 145.029007 94000.0 151.002197 17000.0 154.041901 46000.0 155.050003 59000.0 156.057907 26000.0 157.065506 82000.0 158.036896 46000.0 159.0448 110000.0 161.024002 67000.0 163.003204 34000.0 167.049805 49000.0 169.065201 25000.0 171.0448 62000.0 173.024597 10000.0 182.036896 38000.0 183.0448 84000.0 184.052597 25000.0 185.060394 81000.0 187.039505 89000.0 195.045502 10000.0 210.031799 11000.0 211.039703 89000.0 213.054306 15000.0 214.027298 11000.0 215.033905 11000.0 227.034393 91000.0 229.050201 44000.0 239.034393 67000.0 255.029495 52000.0 285.039886 500000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639685 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639685 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639685 SCANS=1 255.029999 10000.0 271.024811 25000.0 300.02771 45000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639686 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Methylcatechol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=C(C=C1O)C INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639686 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639686 SCANS=1 77.039803 31000.0 80.026802 52000.0 95.050201 42000.0 105.034698 180000.0 108.021797 461000.0 122.037598 1438000.0 123.045403 1100000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639687 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Eriodictyol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639687 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639687 SCANS=1 83.013802 60000.0 107.013901 120000.0 134.037399 75000.0 135.045303 1132000.0 151.003998 150000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639688 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639688 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639688 SCANS=1 107.013901 110000.0 119.0504 400000.0 125.024696 130000.0 145.029694 180000.0 151.004105 2930000.0 177.019608 200000.0 193.014603 130000.0 235.025208 210000.0 271.062012 4230000.0 272.064911 140000.0 313.071991 220000.0 339.072601 170000.0 459.115112 1640000.0 579.172607 5100000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639689 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639689 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639689 SCANS=1 151.003906 460000.0 163.003906 110000.0 178.998993 280000.0 243.030304 180000.0 255.030396 630000.0 271.025391 1191000.0 283.025208 91000.0 300.028687 4560000.0 301.036499 2960000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639690 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Rutin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639690 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639690 SCANS=1 151.003906 250000.0 178.998795 220000.0 255.030304 190000.0 271.024994 390000.0 300.028503 6780000.0 301.036011 3420000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639691 PEPMASS=633.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Echinocystic_acid-3-O-glucoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H])[H])(CC(C)(C)CC2)[H] INCHI=InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 INCHIAUX=WYDPEADEZMZKNM-ZBKPBKBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639691 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639691 SCANS=1 71.013702 170000.0 73.029297 95000.0 85.029404 80000.0 101.0242 290000.0 113.0243 130000.0 633.399719 3600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639695 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Orcinol_monohydrate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=C(O)C=C(C1)C INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639695 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639695 SCANS=1 79.054199 1100.0 81.034103 5760.0 123.044502 550.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639696 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoferulic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(O)=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=QURCVMIEKCOAJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639696 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639696 SCANS=1 133.029999 1300.0 134.037399 6700.0 178.025894 760.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639697 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2,3,4-Trihydroxybenzaldehyde [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1O INCHI=InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H INCHIAUX=CRPNQSVBEWWHIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639697 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639697 SCANS=1 79.019203 322000.0 81.034798 46000.0 95.014099 100000.0 97.029297 33000.0 107.014099 142000.0 109.029701 11000.0 123.009003 171000.0 124.016899 88000.0 125.024597 155000.0 151.003998 124000.0 153.019394 140000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639699 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Protocatechualdehyde [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639699 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639699 SCANS=1 81.035004 210000.0 91.019501 120000.0 92.027199 333000.0 93.035004 66000.0 107.014198 17000.0 108.022301 647000.0 109.030098 168000.0 119.014503 88000.0 136.017395 809000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639700 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639700 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639700 SCANS=1 79.018501 710000.0 81.034203 220000.0 82.0056 82000.0 83.013397 200000.0 95.013496 2864000.0 96.021202 57000.0 97.029099 560000.0 107.013496 1700000.0 108.0214 58000.0 111.0812 76000.0 122.037003 64000.0 123.008499 3007000.0 124.016296 2670000.0 125.0243 2946000.0 137.023895 56000.0 151.003296 1794000.0 152.011307 618000.0 153.055405 60000.0 166.026993 1047000.0 177.055603 73000.0 195.066498 2200000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639701 PEPMASS=109.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=CC=CC1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639701 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639701 SCANS=1 91.018898 18000.0 108.021698 104000.0 109.029503 76000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639702 PEPMASS=226.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639702 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639702 SCANS=1 79.018799 110000.0 95.013702 453000.0 109.016998 1248000.0 123.008598 672000.0 137.011703 401000.0 153.006699 372000.0 183.0047 849000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639703 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringaldehyde [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639703 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639703 SCANS=1 79.018501 47000.0 95.013603 180000.0 123.008598 413000.0 137.024506 9400.0 151.003296 474000.0 165.018906 9600.0 166.026596 82000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639704 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Homovanillic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639704 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639704 SCANS=1 77.039902 14000.0 93.035103 5700.0 94.042603 9700.0 105.035004 3400.0 107.0504 4700.0 108.0215 1500.0 121.029602 9320.0 122.037498 46100.0 135.047195 780.0 136.053406 1600.0 137.061203 25400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639705 PEPMASS=125.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pyrogallol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=CC(O)=C1O INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639705 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639705 SCANS=1 79.019096 326000.0 81.034897 45000.0 95.014099 40000.0 97.0298 40000.0 107.013901 15000.0 123.009399 14000.0 124.016899 150000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639706 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639706 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639706 SCANS=1 77.039398 58000.0 93.034302 42000.0 105.034203 48000.0 121.029297 49000.0 149.0242 62000.0 177.019302 71000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639707 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639707 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639707 SCANS=1 79.019096 11000.0 80.026703 31000.0 89.039597 24000.0 91.055496 160000.0 93.034599 222000.0 95.0504 140000.0 103.055397 415000.0 104.026901 45000.0 107.050598 11000.0 117.034698 48000.0 119.050499 441000.0 121.029701 120000.0 123.045403 32000.0 134.037399 63000.0 135.045502 130000.0 145.029907 17000.0 147.045593 390000.0 149.024902 29000.0 163.040604 75000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639708 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Daphnetin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639708 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639708 SCANS=1 77.039597 46000.0 93.034599 120000.0 105.034599 62000.0 121.029503 211000.0 132.021805 34000.0 133.029694 39000.0 149.024704 65000.0 177.019608 190000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639709 PEPMASS=443.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(1?R,3?R,5?R,8?S)-epi-Dihydrophaseic_acid_b-D-glucoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(=C\C(O)=O)/C)\[C@]1(O)[C@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]1(C)OC2 INCHI=InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13-,15-,16+,17-,18-,19-,20-,21+/m1/s1 INCHIAUX=UHHVHDDICOEBTQ-QCJIOVKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639709 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639709 SCANS=1 71.013199 118500.0 73.029099 26100.0 83.013199 26400.0 85.0289 48800.0 86.000504 2300.0 87.007599 2700.0 89.023804 74900.0 95.013298 10000.0 99.008102 3800.0 101.023804 85000.0 111.044601 2800.0 113.023598 40500.0 119.034103 12000.0 121.065399 2200.0 123.081497 2300.0 171.117798 3800.0 189.127899 8300.0 219.137299 2700.0 237.149399 4200.0 443.190887 22000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639710 PEPMASS=362.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639710 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639710 SCANS=1 78.959198 5770000.0 96.969704 750000.0 133.015701 190000.0 150.042297 360000.0 211.001297 320000.0 362.05069 210000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639711 PEPMASS=347.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639711 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639711 SCANS=1 78.958801 970000.0 92.0252 44000.0 96.969398 404000.0 135.031097 230000.0 150.979904 23000.0 211.000702 24000.0 347.039215 55000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639712 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639712 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639712 SCANS=1 78.958702 120000.0 96.9692 25000.0 134.046707 18000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639713 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltose [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639713 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639713 SCANS=1 71.014297 8460.0 73.029602 9000.0 83.014198 1900.0 85.029404 1300.0 87.009399 560.0 89.024498 2900.0 97.0298 5400.0 101.024696 6740.0 113.025497 3130.0 115.040398 1100.0 119.033798 550.0 161.046295 620.0 221.066895 2400.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639714 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltotriose [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639714 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639714 SCANS=1 73.029198 22000.0 89.024399 22000.0 97.029404 17000.0 101.0243 44000.0 119.034599 10000.0 143.034698 12000.0 161.045502 48000.0 179.056 18000.0 221.066803 23000.0 383.119904 20000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639715 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Melibiose [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639715 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639715 SCANS=1 71.013298 61700.0 73.029198 7400.0 83.013397 6400.0 85.029701 7500.0 87.008003 1600.0 89.024101 58800.0 95.013496 3100.0 97.029999 2100.0 101.0242 32100.0 113.024101 14300.0 119.0345 3100.0 131.033707 1100.0 161.045105 2700.0 179.055206 1600.0 221.065994 20900.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639716 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Myo-inositol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639716 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639716 SCANS=1 71.013603 26300.0 73.029198 9380.0 79.018402 4200.0 83.013397 3600.0 85.029404 13200.0 87.008598 56200.0 89.023697 2700.0 95.012901 2000.0 97.029404 4900.0 99.008698 12800.0 101.024002 3600.0 117.019402 3600.0 125.024101 4000.0 129.019104 1400.0 141.018295 1700.0 161.0448 5700.0 179.055801 2100.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639717 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Saccharose [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 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/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639717 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639717 SCANS=1 71.014 287600.0 73.029602 9600.0 83.013901 7800.0 85.029602 37000.0 87.008797 7800.0 89.024498 378400.0 95.013901 13000.0 101.024399 133000.0 113.024597 101000.0 119.035103 78200.0 143.035095 9100.0 161.045593 8300.0 179.056305 12000.0 341.108795 8900.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639718 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639718 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639718 SCANS=1 437.30719 22000.0 455.316193 18000.0 517.318298 360000.0 518.321472 22000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639719 PEPMASS=831.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639719 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639719 SCANS=1 125.023804 3900.0 169.013794 45800.0 517.316528 5100.0 669.321899 2900.0 679.369324 43700.0 680.370483 6200.0 831.38031 96000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639720 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]barrinic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42+,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-RXZVHHHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639720 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639720 SCANS=1 89.024498 65000.0 101.024498 37000.0 271.045898 120000.0 455.3172 53000.0 517.3172 99000.0 679.369812 330000.0 831.380493 1800000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639722 PEPMASS=993.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]-28-O-[b-D-glucopyranosyl]barrinic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C(O)=O)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H70O21/c1-44(2)11-13-49(43(65)70-41-36(60)33(57)31(55)25(18-50)67-41)14-12-46(4)21(29(49)37(44)61)7-8-27-45(3)17-24(53)38(48(6,42(63)64)28(45)9-10-47(27,46)5)69-40-35(59)34(58)32(56)26(68-40)19-66-39(62)20-15-22(51)30(54)23(52)16-20/h7,15-16,24-29,31-38,40-41,50-61H,8-14,17-19H2,1-6H3,(H,63,64)/t24-,25-,26-,27-,28-,29-,31-,32-,33+,34+,35-,36-,37+,38+,40+,41+,45-,46-,47-,48+,49+/m1/s1 INCHIAUX=WOFIAQZRXDTWHM-HEBCFLMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639722 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639722 SCANS=1 113.023903 680.0 271.046204 2300.0 331.068207 500.0 455.316406 840.0 471.307495 420.0 477.122101 750.0 517.31958 530.0 574.940125 460.0 653.246277 1200.0 653.748291 1200.0 679.370178 4690.0 706.661682 470.0 748.872498 490.0 775.34259 390.0 778.979004 420.0 782.843872 380.0 783.343994 490.0 811.398193 380.0 822.240417 420.0 826.334595 410.0 830.869202 440.0 831.381226 20780.0 832.383606 2800.0 841.421692 4570.0 842.430725 380.0 903.890503 390.0 909.77533 410.0 912.391296 390.0 976.261902 390.0 992.94342 700.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639723 PEPMASS=517.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639723 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639723 SCANS=1 391.300903 32000.0 435.290314 22000.0 437.306396 1179000.0 438.309906 46000.0 455.317108 520000.0 471.311493 32000.0 499.306702 62000.0 517.31781 480000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639724 PEPMASS=517.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29-,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-AOVBODNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639724 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639724 SCANS=1 437.306396 430000.0 455.316803 310000.0 517.317505 2600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639725 PEPMASS=679.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2a,3b,19a-trihydroxyolean-12-ene-23,28-dioic_acid_28-O-b-Dglucopyranoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-DAFWWYQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639725 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639725 SCANS=1 437.308594 15000.0 455.319214 43000.0 471.314087 120000.0 517.319824 130000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639726 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylrobural_A [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C=O)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)29(32)44)6-7-24-33(3)16-23(41)28(43)37(17-38,25(33)8-9-35(24,34)5)18-48-30(45)19-14-21(39)27(42)22(40)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=XOFUZOZEMMDSEE-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639726 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639726 SCANS=1 125.024902 13000.0 169.014603 131100.0 469.295105 4800.0 607.329895 2200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639727 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639727 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639727 SCANS=1 125.0243 510000.0 169.014206 3370000.0 517.317017 750000.0 669.32782 1000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639728 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639728 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639728 SCANS=1 169.013901 5300.0 669.327087 25300.0 831.38031 77000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639729 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639729 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639729 SCANS=1 124.016701 150000.0 168.006393 110000.0 169.014297 96000.0 655.349182 4100000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639730 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IX [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639730 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639730 SCANS=1 123.008499 20000.0 124.0168 15000.0 125.024696 18000.0 151.003998 19000.0 168.0065 5900.0 169.014404 75500.0 271.045898 12000.0 313.056488 46200.0 755.401794 262000.0 756.405518 32000.0 771.397705 5100.0 773.410828 48000.0 774.413574 9400.0 799.391602 126300.0 800.395081 12000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639731 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639731 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639731 SCANS=1 123.009598 29000.0 124.017403 18000.0 125.0252 27000.0 151.004395 42000.0 168.008102 7800.0 169.014801 134000.0 271.046814 26000.0 313.057312 75000.0 755.402405 401000.0 756.40509 55000.0 773.411011 86000.0 774.417114 16000.0 799.391418 177600.0 800.394775 22000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639732 PEPMASS=503.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Arjungenin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=IFIQVSCCFRXSJV-NWCCWSSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639732 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639732 SCANS=1 379.300201 18000.0 409.311096 67000.0 421.310791 43000.0 441.336395 12000.0 453.300903 71000.0 457.331207 12000.0 485.327515 130000.0 503.338013 310000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639733 PEPMASS=655.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639733 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639733 SCANS=1 124.016602 93000.0 593.348511 300000.0 611.358582 200000.0 637.338318 60000.0 655.349304 2900000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639734 PEPMASS=679.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639734 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639734 SCANS=1 89.0243 57000.0 437.305786 260000.0 455.316498 520000.0 499.305908 100000.0 517.3172 1578000.0 518.320312 110000.0 559.327698 190000.0 679.370789 2800000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639736 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639736 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639736 SCANS=1 124.0158 70000.0 593.347412 79000.0 611.358093 73000.0 655.348694 870000.0 656.35199 92000.0 817.402222 3500000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639738 PEPMASS=501.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639738 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639738 SCANS=1 71.050003 10000.0 73.029297 53000.0 83.049797 15000.0 111.044899 17000.0 291.212494 16000.0 307.243713 12000.0 347.275299 16000.0 359.2742 11000.0 361.253387 9900.0 363.269501 52000.0 369.258911 13000.0 375.305298 20000.0 377.284302 44000.0 379.301208 55000.0 385.289703 23000.0 386.26239 28000.0 387.270111 49000.0 389.248199 26000.0 391.300903 52000.0 393.316803 130000.0 401.285706 19000.0 403.301208 234000.0 405.279907 24000.0 409.311096 81600.0 411.327087 14000.0 419.295898 40000.0 421.312195 484000.0 422.315186 20000.0 437.305511 41000.0 439.321594 94000.0 453.300293 12000.0 455.317108 183000.0 456.321686 8900.0 483.310486 19000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639739 PEPMASS=653.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,19-Dihydroxy-23-oxo-3-[(3,4,5-trihydroxybenzoyl)oxy]olean-12-en-28-oic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H50O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,18,23-26,28-29,39-43H,8-14,17H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=RUNVSEADKFBSKC-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639739 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639739 SCANS=1 78.011497 11000.0 123.009102 123000.0 124.016998 628000.0 125.024696 60000.0 151.004105 110000.0 168.007004 547000.0 169.014603 271000.0 421.312195 23000.0 483.312195 19000.0 501.322906 45000.0 539.229309 36000.0 591.33313 19000.0 593.312805 12000.0 609.344421 35000.0 653.311584 13000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639740 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639740 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639740 SCANS=1 755.401611 32000.0 817.403015 1363000.0 818.405701 150000.0 979.455688 720000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639741 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Lyoniresinol [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@H]1[C@H](C=2C(C[C@H]1CO)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3 INCHI=InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 INCHIAUX=ZDVZKBOFCHOPLM-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639741 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639741 SCANS=1 124.016602 52000.0 137.024796 28000.0 138.032104 20000.0 139.040207 63000.0 174.032501 29000.0 175.040207 30000.0 189.056 18000.0 205.050705 19000.0 206.058502 24000.0 207.066498 18000.0 221.082001 46000.0 253.050995 15000.0 255.066406 17000.0 280.0383 30000.0 281.045685 54000.0 283.061493 25000.0 285.076904 22000.0 295.061615 17000.0 297.040497 30000.0 298.048706 57000.0 299.056488 26000.0 300.064697 15000.0 301.071899 61000.0 311.056305 40000.0 312.064209 52000.0 313.072113 235000.0 314.079315 19000.0 315.087585 27000.0 325.072113 19000.0 326.079987 44000.0 327.087799 205000.0 328.059204 45000.0 329.0672 188000.0 341.103699 28000.0 343.082886 191000.0 344.090607 319000.0 358.106293 599000.0 359.114014 794000.0 360.11731 17000.0 373.129395 526000.0 389.124298 160000.0 404.147308 44000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639743 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639743 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639743 SCANS=1 755.403015 89000.0 799.392273 55000.0 817.404175 2890000.0 818.406982 300000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639744 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VII [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639744 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639744 SCANS=1 655.348328 1372000.0 656.352295 130000.0 817.401184 220000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639745 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639745 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639745 SCANS=1 169.014297 260000.0 593.3479 240000.0 637.337585 410000.0 655.348206 650000.0 817.401672 4400000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639746 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639746 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639746 SCANS=1 755.401489 38000.0 817.402222 1059000.0 818.405273 120000.0 979.454712 820000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639747 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=24-O-Galloylsericic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639747 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639747 SCANS=1 124.016602 200000.0 168.0065 140000.0 169.014099 130000.0 611.358887 150000.0 655.349609 3400000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639748 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylsericic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639748 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639748 SCANS=1 124.016502 320000.0 168.006302 320000.0 169.014099 110000.0 655.348328 5300000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639749 PEPMASS=533.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639749 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639749 SCANS=1 441.300507 110000.0 453.300598 250000.0 467.279999 48000.0 471.311401 290000.0 485.29071 1585000.0 486.294098 74000.0 533.311279 31000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639750 PEPMASS=695.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639750 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639750 SCANS=1 89.024498 31000.0 373.290588 24000.0 409.311798 37000.0 423.291107 182000.0 439.285004 22000.0 441.301605 36000.0 453.301392 44000.0 467.280914 82000.0 471.312103 390000.0 472.315186 34000.0 485.291687 1230000.0 486.294891 93000.0 527.302124 200000.0 647.34491 240000.0 648.34729 22000.0 695.365479 74000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639751 PEPMASS=501.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639751 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639751 SCANS=1 71.050301 8800.0 73.029701 30000.0 83.050301 11000.0 111.045403 10000.0 291.213104 11000.0 307.243591 10000.0 347.274811 11000.0 359.275208 8100.0 361.254211 5800.0 363.269806 32000.0 369.260406 11000.0 375.30719 22800.0 377.285095 26000.0 379.301086 41500.0 381.316498 6600.0 385.291107 14000.0 386.26239 17000.0 387.270294 29000.0 389.248413 17000.0 391.302094 34000.0 393.317108 105000.0 401.286896 14000.0 403.301788 173000.0 405.280701 15000.0 409.312714 61700.0 411.328705 11000.0 419.296387 25000.0 421.312714 333000.0 422.315613 16000.0 437.306213 27000.0 439.3237 81000.0 453.303009 7400.0 455.317902 117100.0 456.321899 5800.0 483.313202 12000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639752 PEPMASS=847.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Triterpene_845 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(C)CC[C@]5(C(OC6OC(CO)C(O)C(O)C6O)=O)[C@@]4([H])[C@H](O)C(C)(C)CC5)[C@@]1(COC(C7=CC(O)=C(O)C(O)=C7)=O)C(O)=O INCHI=InChI=1S/C43H60O17/c1-38(2)10-12-42(37(57)60-35-31(51)30(50)29(49)24(17-44)59-35)13-11-40(4)20(27(42)33(38)53)6-7-25-39(3)16-23(47)32(52)43(36(55)56,26(39)8-9-41(25,40)5)18-58-34(54)19-14-21(45)28(48)22(46)15-19/h6,14-15,23-27,29-33,35,44-53H,7-13,16-18H2,1-5H3,(H,55,56)/t23-,24?,25?,26?,27-,29?,30?,31?,32+,33+,35?,39-,40-,41-,42+,43?/m1/s1 INCHIAUX=QOVAKRYDPJURNM-LKWDGPEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639752 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639752 SCANS=1 125.024696 390000.0 169.014801 4310000.0 170.018005 90000.0 485.291992 110000.0 695.365906 620000.0 696.369202 83000.0 847.377075 410000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639753 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylrobural_A [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@]1(C=O)[C@]2([C@@](C)([C@@]3([C@@](C)(CC2)[C@@]4(C)C(=CC3)[C@]5([C@@](C(O)=O)(CC4)CCC(C)(C)[C@H]5O)[H])[H])C[C@@H](O)[C@@H]1OC(=O)C6=CC(O)=C(O)C(O)=C6)[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)28(32)44)6-7-24-33(3)16-23(42)29(37(17-38,18-39)25(33)8-9-35(24,34)5)48-30(45)19-14-21(40)27(43)22(41)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=JHEFZHYENJILDM-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639753 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639753 SCANS=1 125.024498 24000.0 169.014404 223700.0 469.29599 7200.0 669.328186 330000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639754 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor1_(P-WL-1) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H]2O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)26(45-28(41)14-9-17(32)23(37)18(33)10-14)24(38)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26-,29+/m0/s1 INCHIAUX=RKOLIGNAOBMDAY-KPQZHNCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639754 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639754 SCANS=1 71.013199 160000.0 89.023903 340000.0 101.023903 220000.0 113.023804 170000.0 119.034401 140000.0 123.008202 170000.0 124.015999 270000.0 125.023903 508000.0 151.003098 160000.0 168.005905 150000.0 169.013901 1797000.0 173.117798 84000.0 211.024399 330000.0 241.035095 50000.0 271.045593 778000.0 313.056091 160000.0 331.066895 44000.0 335.17099 340000.0 451.161011 44000.0 469.171906 380000.0 483.078705 61000.0 487.182892 2330000.0 488.18631 90000.0 621.182922 73000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639755 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639755 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639755 SCANS=1 71.012901 2900.0 85.028198 880.0 87.0075 890.0 89.023697 5010.0 101.024002 2600.0 107.013802 510.0 113.023697 2500.0 119.034698 1600.0 123.008202 2000.0 124.015701 5250.0 125.023499 9400.0 143.034897 580.0 151.003296 3360.0 155.1064 810.0 163.0401 600.0 168.005493 4070.0 169.014008 30530.0 170.016296 930.0 173.117905 2000.0 175.038895 840.0 177.017807 530.0 211.024704 5830.0 223.024506 710.0 271.045013 8200.0 313.054993 3400.0 335.170593 1500.0 451.159698 830.0 469.170197 2540.0 487.183594 4000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639756 PEPMASS=783.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pedunculagin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C=C6C(=O)OCC4O INCHI=InChI=1S/C34H24O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-5,15-16,29-30,36-48H,6H2 INCHIAUX=KHMBJGKOFANMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639756 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639756 SCANS=1 231.029495 14000.0 249.040894 38000.0 257.009796 20000.0 275.019897 341000.0 300.999207 769000.0 302.002502 31000.0 481.0625 58000.0 783.069397 310000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639757 PEPMASS=807.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercusnin_A [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4OC(=O)C=5C=C6C(=O)OC(C6=C(O)C54)C(O)C(O)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC18 INCHI=InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2 INCHIAUX=PTEZCLBSJBUWFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639757 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639757 SCANS=1 202.9991 57700.0 241.036301 5100.0 267.030212 10000.0 275.020691 27000.0 283.024811 5800.0 301.000092 286800.0 302.003815 12000.0 311.020691 58000.0 355.011108 33000.0 451.054108 5100.0 461.074188 8700.0 505.064911 65000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639758 PEPMASS=539.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=GG-DMC [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639758 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639758 SCANS=1 71.013298 6500.0 85.029099 4900.0 101.024002 6100.0 107.013702 5700.0 113.024902 6900.0 123.008904 89900.0 124.016701 184500.0 125.024498 83000.0 151.003998 48700.0 165.019608 16000.0 166.027298 9500.0 167.034698 4400.0 168.006805 56400.0 169.014496 246000.0 177.019806 5600.0 179.035294 11000.0 180.042999 36400.0 181.0513 8200.0 183.030304 31600.0 192.043304 9300.0 193.051498 4300.0 194.058899 6600.0 195.066498 43700.0 207.066406 7700.0 210.053497 5700.0 211.025208 16000.0 225.077606 37000.0 241.035706 10000.0 253.036804 6900.0 271.0466 7700.0 285.061798 21000.0 297.062012 25400.0 313.057404 122300.0 327.072693 17000.0 509.131714 200000.0 510.133911 14000.0 521.13147 12000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639759 PEPMASS=359.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringaldazine [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(OC)C=C(C=NN=CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC INCHI=InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3 INCHIAUX=YARKTHNUMGKMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639759 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639759 SCANS=1 92.013901 5900.0 93.021797 6900.0 106.017097 7200.0 107.024803 18000.0 119.024696 13000.0 120.009102 90700.0 121.0168 29000.0 122.000801 53000.0 123.008698 7400.0 133.016602 9600.0 134.011993 25000.0 135.019699 46100.0 144.045105 6600.0 147.019699 66000.0 148.003998 343000.0 149.011703 138000.0 150.019302 43000.0 151.027405 41200.0 152.011307 58300.0 159.019699 9100.0 162.019699 16000.0 163.027206 230700.0 164.035202 124000.0 165.042801 19000.0 166.0504 28000.0 167.034805 54600.0 171.045197 17900.0 172.040298 11000.0 173.024094 6500.0 176.047607 6300.0 178.050598 100000.0 187.039993 24400.0 188.034302 13000.0 197.024506 6500.0 198.043198 6100.0 199.050507 41300.0 200.035004 15000.0 203.057907 6500.0 211.051193 7300.0 214.027405 36000.0 215.034805 71700.0 216.029907 13000.0 225.0186 6800.0 226.037094 19300.0 227.044998 31500.0 228.029907 18000.0 229.0504 37000.0 230.057404 16000.0 231.053207 8700.0 239.045807 6800.0 240.042297 9400.0 241.049805 19800.0 243.029099 73000.0 244.024597 7500.0 246.076401 7100.0 253.025497 6100.0 254.032501 6900.0 255.040207 57800.0 257.056396 6500.0 258.063293 31000.0 259.048492 13000.0 269.056213 7500.0 270.063507 13000.0 271.035889 35000.0 274.071198 28000.0 282.027496 7400.0 283.035187 14000.0 284.044006 6000.0 285.050507 7600.0 286.058197 16300.0 287.042511 5800.0 296.042511 6300.0 297.051697 6700.0 298.059113 13000.0 299.030212 6400.0 301.071503 42000.0 314.053589 7400.0 329.077393 60300.0 344.100403 7200.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639760 PEPMASS=425.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639760 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639760 SCANS=1 70.029602 54000.0 71.024902 676000.0 72.009003 110000.0 73.040604 494000.0 74.024597 26000.0 83.025002 62000.0 84.008904 36000.0 85.040497 169000.0 87.056099 75000.0 91.055099 697000.0 95.024902 140000.0 99.019798 404000.0 101.035599 41000.0 103.055199 224000.0 110.035797 62000.0 111.019897 480000.0 112.051498 435000.0 113.0355 90000.0 118.066002 19000.0 124.0513 44000.0 128.046494 237000.0 130.062103 1077000.0 138.030396 30000.0 140.046402 55000.0 142.061996 67000.0 146.061005 194000.0 147.044998 341000.0 148.076401 19000.0 158.059906 43000.0 160.076508 63000.0 163.087494 260000.0 164.071503 502000.0 167.057297 92000.0 175.087402 74000.0 177.103104 362000.0 185.0681 69000.0 186.055603 41000.0 199.087006 19000.0 203.082306 361000.0 217.097702 33000.0 220.108795 170000.0 221.093094 90000.0 232.108902 86000.0 234.124405 110000.0 242.093094 209000.0 259.11969 452000.0 260.103485 78000.0 277.130096 151000.0 289.130493 45000.0 324.17099 33000.0 364.165802 24000.0 381.192993 44000.0 425.182404 35000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639761 PEPMASS=1205.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639761 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639761 SCANS=1 300.997101 940.0 493.005005 1100.0 569.057007 1200.0 613.046204 4000.0 871.063904 5200.0 915.053406 49200.0 916.057129 9100.0 1205.116943 1600.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639762 PEPMASS=1205.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Acutissimin_B [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C8=C(O)C=C9OC(C%10=CC=C(O)C(O)=C%10)C(O)CC9=C8O)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2 INCHIAUX=IGVSILAHFPDUTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639762 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639762 SCANS=1 100.977203 360.0 101.431 110.0 102.241699 190.0 103.777802 350.0 104.188904 470.0 105.038498 420.0 105.160004 120.0 105.727997 130.0 107.625702 130.0 108.872902 160.0 110.108704 100.0 110.972603 120.0 111.9272 130.0 112.986702 420.0 114.022301 250.0 114.216499 170.0 116.353996 110.0 116.878799 360.0 117.204697 300.0 117.7659 310.0 118.5336 140.0 119.595001 170.0 120.245201 350.0 120.345802 110.0 121.658997 110.0 122.529297 110.0 124.878197 300.0 125.714798 110.0 126.0271 330.0 126.409302 190.0 127.417397 220.0 129.322998 110.0 130.494797 130.0 130.898697 110.0 132.417603 260.0 134.337799 320.0 135.226898 230.0 135.777298 150.0 136.784607 170.0 137.558395 300.0 138.027206 420.0 138.206696 130.0 139.003403 110.0 139.440704 140.0 144.798996 150.0 146.554993 260.0 146.912003 270.0 147.432602 160.0 147.541595 110.0 147.826797 140.0 150.533005 100.0 150.725494 130.0 151.593506 310.0 152.802002 100.0 153.836502 260.0 154.030106 190.0 154.173294 160.0 155.152298 150.0 158.507401 110.0 159.341904 150.0 159.699707 170.0 159.802399 110.0 160.147797 200.0 160.488907 140.0 161.822296 120.0 164.007996 140.0 164.940308 200.0 166.022995 130.0 167.673996 110.0 168.526596 330.0 168.769302 110.0 169.517303 540.0 170.591599 170.0 171.248993 140.0 172.608597 230.0 173.747192 220.0 174.243195 310.0 174.249496 110.0 174.520493 120.0 174.631607 110.0 174.882294 480.0 175.040802 350.0 177.701599 110.0 177.950394 100.0 180.561203 130.0 180.989197 310.0 181.661407 110.0 181.960297 300.0 182.907593 250.0 183.982193 110.0 184.126099 180.0 184.691605 120.0 186.195908 210.0 189.951202 110.0 191.976395 100.0 193.127502 200.0 193.608002 100.0 194.056503 260.0 194.315094 300.0 195.065094 130.0 195.7043 200.0 198.001602 110.0 198.332993 140.0 200.352997 140.0 202.288193 100.0 203.656097 330.0 204.683807 160.0 205.279007 120.0 206.952606 110.0 207.937607 130.0 210.024994 330.0 211.062103 110.0 212.553802 170.0 213.659698 180.0 214.160797 110.0 214.408401 140.0 215.526794 250.0 216.694397 180.0 216.996597 310.0 217.273804 230.0 217.569199 200.0 219.5009 110.0 221.403702 290.0 222.254593 130.0 222.690796 330.0 222.878494 100.0 223.114502 150.0 223.420395 110.0 224.850693 240.0 226.385605 100.0 227.039993 120.0 228.559906 200.0 229.600601 110.0 229.730499 250.0 231.855103 130.0 237.255493 230.0 239.901398 160.0 240.732193 410.0 241.652893 550.0 243.003403 100.0 245.180801 200.0 245.370697 200.0 245.528503 300.0 245.831604 530.0 246.323593 160.0 247.224396 250.0 247.446396 190.0 248.510193 120.0 249.040497 130.0 249.195496 110.0 250.218597 100.0 252.717606 170.0 253.698502 140.0 254.266296 130.0 254.926102 190.0 257.53479 120.0 258.735504 110.0 258.895386 110.0 259.173798 140.0 261.397003 330.0 262.778015 150.0 263.8526 320.0 264.324188 130.0 264.958893 130.0 265.787201 150.0 267.044312 230.0 267.654999 170.0 268.301697 160.0 269.831604 110.0 271.718811 110.0 272.215302 340.0 272.413391 290.0 274.140411 140.0 274.470795 110.0 275.019501 130.0 276.2612 210.0 277.204987 130.0 277.73761 110.0 279.474701 200.0 281.563995 270.0 281.653107 100.0 281.981598 110.0 284.269806 420.0 285.821014 220.0 286.404297 120.0 287.049011 150.0 288.38681 210.0 290.699402 130.0 291.164612 290.0 293.116608 130.0 294.100708 330.0 295.594391 200.0 296.848389 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1129.005615 250.0 1129.658081 110.0 1132.014404 100.0 1132.578735 170.0 1135.67334 140.0 1137.658936 620.0 1137.780151 120.0 1139.056519 120.0 1140.355347 230.0 1141.155762 200.0 1141.367065 730.0 1142.418457 240.0 1142.777344 110.0 1143.096069 160.0 1143.52124 340.0 1143.697754 120.0 1144.075928 250.0 1144.544922 190.0 1145.117554 180.0 1146.025513 110.0 1146.507202 160.0 1146.96106 150.0 1147.396851 100.0 1147.54187 360.0 1152.388672 110.0 1152.881592 100.0 1153.062744 130.0 1153.721558 100.0 1155.051758 110.0 1155.309082 200.0 1158.107788 120.0 1158.591553 220.0 1159.59729 110.0 1160.113403 120.0 1160.642212 260.0 1161.113159 140.0 1163.319824 500.0 1164.688477 300.0 1164.847534 100.0 1165.841919 170.0 1171.732056 260.0 1172.026123 420.0 1175.125366 840.0 1175.824951 280.0 1177.839111 290.0 1178.802002 250.0 1179.323608 200.0 1180.40625 130.0 1180.84729 210.0 1181.810913 110.0 1182.715942 370.0 1184.894043 120.0 1185.178955 120.0 1185.699951 610.0 1185.837158 110.0 1187.387695 390.0 1187.925415 200.0 1190.020752 100.0 1192.524414 170.0 1192.93689 100.0 1193.128052 260.0 1193.334961 200.0 1194.170776 180.0 1195.732422 300.0 1197.926147 110.0 1199.785156 110.0 1202.928223 110.0 1204.593872 750.0 1204.865234 280.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639767 PEPMASS=477.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin-3-O-glucoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 INCHIAUX=CQLRUIIRRZYHHS-LFXZADKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639767 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639767 SCANS=1 199.041901 600.0 201.018005 520.0 215.035202 900.0 242.0224 1800.0 243.029907 19300.0 257.046387 5650.0 270.018311 2100.0 271.024506 14500.0 285.04071 9000.0 286.049194 2600.0 299.020905 3500.0 300.027588 2000.0 314.043488 25030.0 315.052094 3900.0 357.060211 910.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639768 PEPMASS=507.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringetin-3-O-glucoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639768 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639768 SCANS=1 151.003906 24000.0 230.022293 24000.0 241.014603 93000.0 242.022293 185000.0 243.029999 38000.0 257.009613 14000.0 258.017303 186000.0 269.009491 38000.0 270.017303 98000.0 271.024811 21000.0 272.032715 42000.0 273.040894 406000.0 286.01239 129000.0 287.056396 120000.0 301.035889 286000.0 314.007111 16000.0 315.015289 91000.0 316.059387 123000.0 329.030792 180000.0 330.038605 39000.0 344.054688 617000.0 345.061707 99000.0 387.073608 13000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639769 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639769 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639769 SCANS=1 107.013901 57000.0 108.021698 50000.0 109.029404 50000.0 121.029503 66000.0 135.008499 31000.0 148.016296 37000.0 151.003494 330000.0 163.003601 89000.0 178.998306 130000.0 211.039795 51000.0 226.026901 31000.0 227.034805 74000.0 229.050095 28000.0 243.0298 265000.0 245.0457 64000.0 254.021896 49000.0 255.029694 613000.0 271.024597 1164000.0 272.030792 63000.0 273.0401 42000.0 283.024292 58000.0 299.019012 31000.0 300.027405 1584000.0 301.035004 751000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639770 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639770 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639770 SCANS=1 227.035095 909000.0 228.039597 24000.0 229.050293 32000.0 255.030106 1211000.0 256.037109 120000.0 284.032715 583000.0 285.040405 140000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639771 PEPMASS=345.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringetin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(OC)C(O)=C(OC)C3 INCHI=InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 INCHIAUX=UZMAPBJVXOGOFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639771 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639771 SCANS=1 83.013901 610.0 107.014297 780.0 115.055298 600.0 121.032402 660.0 131.050507 1100.0 143.050095 610.0 151.004395 2300.0 159.047104 2900.0 163.002502 610.0 169.0289 650.0 173.026199 750.0 177.018295 630.0 187.041107 3200.0 199.040497 640.0 203.035004 13530.0 205.013504 670.0 213.021301 610.0 215.0354 2900.0 231.030197 4670.0 243.028702 1500.0 245.008804 630.0 257.007294 560.0 259.024994 19260.0 271.024994 1900.0 287.019592 23840.0 288.021301 1300.0 299.019409 1000.0 301.040802 780.0 315.014801 34400.0 329.032288 1300.0 330.0383 4250.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639772 PEPMASS=575.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639772 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639772 SCANS=1 83.013199 12000.0 97.028702 5700.0 109.028999 51700.0 121.028999 33000.0 122.036499 7300.0 123.044403 26000.0 125.023804 252200.0 137.023895 83900.0 147.007797 27200.0 149.023697 37000.0 150.031204 7200.0 151.039398 30000.0 159.044601 5900.0 160.015701 5500.0 161.023605 70500.0 162.031204 7200.0 163.002899 107500.0 164.010696 30000.0 165.0186 49600.0 171.044403 7000.0 173.060104 6200.0 174.031601 5700.0 175.039398 55700.0 176.010803 20000.0 177.0186 50500.0 179.034195 16000.0 185.060303 6800.0 187.039093 15000.0 188.046906 8400.0 189.054993 12800.0 197.060593 7100.0 199.038803 24000.0 201.018707 22900.0 203.070404 41300.0 204.005493 8700.0 205.0495 37000.0 211.039505 5900.0 213.054794 15000.0 215.0345 19000.0 217.050003 51600.0 219.066299 5300.0 221.080704 6300.0 225.054901 6500.0 227.034302 18900.0 229.050003 19000.0 231.028305 5800.0 239.034393 6000.0 240.041397 7300.0 241.050095 41500.0 242.021103 6700.0 243.029694 39000.0 245.081604 61400.0 253.049896 8300.0 255.029297 47800.0 256.037292 21000.0 257.044495 48700.0 267.028503 9000.0 269.0448 19000.0 271.060913 7200.0 272.031799 5700.0 273.03891 7000.0 281.045105 12000.0 283.060394 31000.0 284.031799 12000.0 285.040009 314000.0 286.044006 11000.0 287.055786 17000.0 289.071503 103000.0 295.059509 6300.0 297.039398 42200.0 299.05481 9200.0 301.035004 11000.0 307.060486 50000.0 309.039795 20000.0 313.03421 8100.0 319.059906 17000.0 320.068298 10000.0 321.076294 8600.0 327.050415 22000.0 339.086212 5600.0 347.055115 6300.0 361.071198 6300.0 363.0849 5200.0 375.049805 10000.0 387.050415 28000.0 388.0578 27000.0 389.065491 9300.0 407.076813 57300.0 411.072205 26000.0 415.045013 10000.0 423.072205 54500.0 447.0737 5900.0 449.087799 28000.0 452.076111 9600.0 471.108307 26000.0 513.11908 5400.0 539.098206 56000.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639773 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639773 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639773 SCANS=1 77.038307 28864.779297 79.053802 33091.769531 79.059906 5126.806152 81.069565 15513.429688 91.053917 18228.509766 93.069687 27944.240234 103.05397 43154.320312 103.060997 6169.574219 105.069542 92059.570312 105.07663 12991.610352 107.048759 6999.73291 115.053932 12403.679688 121.06459 100202.703125 121.072182 14837.450195 131.048965 7784.057129 133.064499 10804.610352 149.059341 11435.160156 177.054398 208642.0 177.063522 30048.080078 177.081589 8614.857422 END IONS BEGIN IONS TITLE=CCMSLIB00013639774 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639774 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639774 SCANS=1 71.01284 584.89917 77.038338 44867.699219 77.044571 6028.305176 77.055473 1410.421021 77.074959 428.889709 79.053787 13882.650391 79.059593 2408.922119 79.06749 445.690002 79.074539 612.39801 81.032654 494.909607 81.035385 303.142914 81.069679 2687.493896 81.074501 460.127014 89.038345 597.75 90.045563 348.720703 91.054115 19784.519531 91.061073 2640.620117 91.072922 512.310486 93.069931 11471.759766 93.076996 1753.68396 93.084663 481.023193 93.091522 413.900208 94.039658 316.282013 102.045761 385.014801 103.054085 31101.580078 103.061378 4443.248047 103.076035 1045.567993 103.106918 344.882385 105.033997 389.026001 105.069931 5969.921875 105.077095 1148.967041 106.040512 806.116394 107.04911 2805.077881 107.055351 569.053894 109.064743 364.628387 115.055046 3574.781006 115.062523 585.457886 121.064766 18268.230469 121.072952 2617.629883 121.085968 568.616028 123.044533 327.224487 131.04866 2638.520996 131.056351 593.852478 132.055725 849.266296 134.037567 1096.251953 135.042969 341.695587 137.021347 686.6875 149.058609 649.148804 177.055801 4022.429932 177.065857 406.979614 END IONS BEGIN IONS TITLE=CCMSLIB00013639775 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639775 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639775 SCANS=1 77.038452 414470.5 77.04454 45261.28125 77.056702 17183.060547 79.054008 33570.699219 79.060493 5700.705078 81.069908 5896.024902 91.054161 88082.28125 91.060776 14425.169922 93.070007 16390.509766 102.046303 9864.112305 103.054276 92180.429688 103.061035 14585.459961 105.033691 5664.391113 107.049026 5696.75293 115.054489 6700.375 121.064842 12624.759766 131.049194 6627.35498 END IONS BEGIN IONS TITLE=CCMSLIB00013639776 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639776 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639776 SCANS=1 77.038307 455822.59375 77.044403 49184.199219 77.058823 17460.890625 91.053925 70517.28125 91.060692 10069.910156 94.040779 7387.125 102.046227 8495.789062 103.053947 31798.560547 103.060982 5615.770996 105.03315 7981.070801 131.04895 5611.774902 END IONS BEGIN IONS TITLE=CCMSLIB00013639777 PEPMASS=163.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Umbelliferon_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639777 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639777 SCANS=1 77.038979 10877.049805 77.045021 1174.161011 79.054649 3823.975098 79.060867 617.079529 91.054726 37769.75 91.061256 5229.141113 91.074249 1289.223999 107.049858 90664.820312 107.056984 12146.660156 107.07383 3158.427979 107.31427 410.360687 119.049988 27105.179688 119.057495 3563.470947 119.067238 797.047729 119.07486 914.884521 135.039963 485.946808 135.044617 3269.719971 163.039825 45617.078125 163.048798 6892.670898 163.060471 1521.843994 163.069229 1380.338989 163.103836 457.028687 END IONS BEGIN IONS TITLE=CCMSLIB00013639778 PEPMASS=163.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Umbelliferon_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639778 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639778 SCANS=1 77.038986 71724.960938 77.045357 8177.227051 79.054909 18252.990234 91.054733 22590.460938 107.049744 87854.109375 107.056999 11429.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013639779 PEPMASS=163.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Umbelliferon_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639779 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639779 SCANS=1 77.038948 93793.117188 77.045059 12722.650391 79.054619 11279.280273 107.049713 27396.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013639780 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Scopoletin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013639780 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639780 SCANS=1 77.038147 5832.825195 94.040764 6914.861816 105.033104 5216.273926 122.035843 23246.320312 133.027985 172823.40625 133.03598 23766.140625 133.052032 5992.686035 137.059402 47666.199219 137.067657 8153.027832 149.059402 11848.160156 150.03096 17506.230469 165.054596 12008.629883 178.025742 114906.601562 178.034653 17740.230469 193.049301 173517.40625 193.058868 26388.050781 193.081802 6678.521973 END IONS BEGIN IONS TITLE=CCMSLIB00013639781 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Scopoletin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013639781 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639781 SCANS=1 76.028099 623.134277 76.029823 635.840271 77.038017 44871.921875 77.044197 6075.327148 77.056274 1132.005005 78.051277 555.881104 79.016586 1378.25 79.023453 449.504486 79.053368 4375.026855 79.059456 816.061218 80.025429 1107.001953 81.032906 31067.740234 81.038956 5465.979004 81.047821 842.318726 81.054207 771.86438 81.069565 1314.844971 81.07769 406.062897 83.012711 466.476715 89.03801 10335.480469 89.04438 1601.202026 91.053406 7009.750977 91.060013 722.177612 93.033157 879.195374 94.04071 88966.546875 94.047264 11169.860352 94.06321 2850.25293 105.03299 35400.519531 105.040413 4806.859863 105.050484 1057.098999 105.057159 1038.904053 107.048172 4405.541992 107.054794 1083.120972 109.027763 637.904907 109.063911 1354.212036 117.033012 2118.052979 121.02813 8041.811035 121.032524 1521.055054 121.036232 959.330872 122.035805 141005.59375 122.043327 19733.630859 133.028091 159776.40625 133.036026 23608.810547 137.059311 71742.898438 137.067276 10446.070312 137.085434 2198.76001 149.022202 755.146179 149.059128 2259.653076 150.030777 105244.898438 150.038971 14804.240234 150.056122 3588.541992 161.022903 6752.287109 161.031189 931.722473 165.053802 1640.709961 178.025711 131709.296875 178.034592 18338.25 178.052765 4446.701172 193.049408 11533.389648 193.058334 2284.062012 END IONS BEGIN IONS TITLE=CCMSLIB00013639782 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Scopoletin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013639782 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639782 SCANS=1 77.037918 107365.898438 77.044113 14378.679688 79.016922 8159.567871 81.03289 109200.703125 81.039055 14899.400391 94.040619 170765.796875 94.047318 22558.0 105.032768 35833.28125 105.039841 5740.649902 121.027748 18617.949219 122.035614 109476.101562 122.043312 14790.980469 133.02774 39766.75 133.035324 6893.833984 137.059097 14504.5 150.030792 67814.257812 150.039215 10591.959961 161.022903 9863.900391 178.02562 17325.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013639783 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Scopoletin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013639783 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639783 SCANS=1 76.030258 13532.150391 77.03804 102104.796875 77.044106 12545.179688 79.017235 14598.740234 81.032967 123092.398438 81.039223 16538.710938 93.033073 6372.414062 94.040779 127981.796875 94.047585 17146.130859 105.032883 30619.470703 105.040138 5115.722168 121.027954 17858.480469 122.036034 33958.761719 133.028 6979.53418 150.030685 12994.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013639784 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Esculin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639784 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639784 SCANS=1 85.027885 12065.700195 151.038528 5330.855957 179.033859 496295.5 179.042648 53313.390625 179.06517 24293.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013639785 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Esculin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639785 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639785 SCANS=1 81.033318 6244.756836 85.02774 19974.210938 97.028091 7140.420898 123.043777 37404.570312 133.028061 42528.371094 135.04361 10556.870117 151.038696 28151.339844 179.033875 607980.125 179.042542 53780.671875 179.065201 29379.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013639786 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Esculin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639786 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639786 SCANS=1 71.048409 701.276123 73.028069 467.282013 77.038429 2042.437988 81.033157 2538.573975 81.039818 718.014771 85.028206 4034.049072 85.034988 582.473694 89.038422 2147.049072 95.050156 1033.275024 97.028732 2117.148926 105.033371 2298.031006 105.040634 429.440002 109.029846 1567.765991 117.033531 2172.737061 117.041351 402.022186 123.044136 45767.199219 123.051956 6784.676758 123.062782 1583.560059 123.070114 1743.004028 123.092636 422.235596 133.028183 37066.210938 133.036392 5025.041992 133.047791 1106.655029 133.055145 1288.540039 135.043915 6148.161133 135.052185 953.284973 151.038589 14086.280273 151.046951 1448.686035 151.066986 543.306213 179.033798 94825.476562 179.04303 14901.240234 179.060532 3295.64502 END IONS BEGIN IONS TITLE=CCMSLIB00013639787 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Esculin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639787 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639787 SCANS=1 77.038216 47144.148438 77.044472 6271.346191 81.033241 9357.407227 85.028374 14368.519531 89.038208 22980.720703 95.048752 8237.676758 97.028084 5809.662109 105.033211 43594.921875 105.040138 5349.106934 109.028221 5561.75 117.032967 9105.936523 123.043892 314304.3125 123.051468 36630.941406 123.066849 12005.070312 133.028214 184247.09375 133.036255 21573.119141 133.054794 7525.155762 135.043671 20107.869141 151.038895 34596.140625 179.033798 148469.90625 179.043121 18552.169922 179.061203 5636.566895 END IONS BEGIN IONS TITLE=CCMSLIB00013639788 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Coumarin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=CC=CC2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639788 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639788 SCANS=1 77.038818 46102.039062 77.045097 6479.029785 91.054642 235976.09375 91.061165 27753.599609 91.077049 9393.415039 103.054718 185119.203125 103.061714 23686.949219 103.075821 6538.00293 147.044678 90781.5625 147.053177 11685.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013639789 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Coumarin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=CC=CC2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639789 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639789 SCANS=1 75.023521 1753.204956 77.038879 65636.296875 77.044922 8754.286133 77.059082 2312.579102 89.038765 812.259399 91.054619 223096.296875 91.061188 24628.720703 91.076897 8570.46582 101.03891 1392.564941 101.043297 594.985474 102.046745 3808.447998 102.053787 579.043701 103.054459 27636.949219 103.061066 3378.795898 103.075012 998.402588 147.044632 4100.338867 147.053345 700.481873 END IONS BEGIN IONS TITLE=CCMSLIB00013639790 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Coumarin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=CC=CC2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639790 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639790 SCANS=1 75.022545 6232.72998 77.037971 31868.390625 91.053535 84179.84375 91.059845 10973.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013639791 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Coumarin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=CC=CC2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639791 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639791 SCANS=1 75.021927 20513.220703 77.037605 23569.609375 91.053383 30335.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013639792 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Aesculetin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013639792 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639792 SCANS=1 77.038544 6299.521973 89.038277 5459.083984 105.032967 8107.329102 123.043884 82672.867188 123.051659 9750.617188 133.028183 42829.339844 133.03656 5184.943848 135.043976 10094.070312 151.038971 8762.616211 179.033798 56288.429688 179.042648 8390.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013639793 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Aesculetin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013639793 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639793 SCANS=1 77.03801 39478.859375 77.044167 6165.410156 77.052475 1361.025024 77.058609 1560.417969 77.075752 441.200806 79.052559 551.190979 89.037888 7148.617188 89.045235 942.373596 95.043739 520.009216 95.048531 3601.918945 105.032829 16519.740234 105.039856 2051.684082 105.049881 534.0 105.053131 456.901703 105.057205 501.157104 117.032745 735.032227 121.029099 471.964111 123.043579 59958.558594 123.051453 9264.047852 123.066238 2033.337036 123.102219 414.020905 133.027908 19944.390625 133.035889 3165.769043 133.052719 965.533203 135.04277 1188.473022 135.046494 592.508301 151.037811 1171.81897 179.0336 1861.081055 179.042068 497.130402 END IONS BEGIN IONS TITLE=CCMSLIB00013639794 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Aesculetin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013639794 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639794 SCANS=1 77.038437 54192.199219 77.044846 7023.778809 105.033485 12009.429688 123.044319 14014.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013639796 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringenin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013639796 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639796 SCANS=1 91.054581 5165.967773 107.049973 5973.755859 119.049599 19068.529297 123.044724 10846.639648 147.044785 154009.0 147.053055 19206.759766 147.072784 5558.983887 153.01886 259458.5 153.027267 32835.789062 153.04451 11068.360352 189.055206 5086.845215 273.076141 84249.671875 273.087006 14727.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013639797 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringenin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013639797 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639797 SCANS=1 70.037216 442.598206 77.038841 2813.012939 77.045303 474.640015 79.01799 896.228027 81.03434 1839.371948 83.01339 2892.571045 91.054695 32748.740234 91.061424 5110.165039 91.070328 1126.343994 91.076614 917.565186 95.049698 8539.589844 95.055466 1115.213989 97.028938 5250.959961 97.035248 805.375 107.049553 12099.459961 107.056343 1547.61499 109.028114 645.332825 111.008507 2535.175049 119.049721 83707.617188 119.057449 12018.740234 119.075157 3095.793945 121.028976 1231.345947 121.065414 2231.322998 123.044518 14546.379883 123.053139 1795.088989 123.061302 424.009003 123.06601 479.880005 125.022964 1281.769043 125.026009 661.735718 133.066116 1480.608032 141.069412 479.636993 143.086838 456.273712 147.044724 111759.0 147.053253 14974.589844 147.072388 3732.761963 151.038986 1801.024048 152.06369 621.102417 153.018875 324593.6875 153.027191 37416.449219 153.044022 13504.980469 153.394836 404.15509 155.03624 1015.960022 157.064194 1159.452026 161.060791 1537.853027 161.070068 480.565186 163.075317 583.927979 166.025955 423.25 169.063919 433.923187 179.034683 3129.936035 179.044357 537.497986 181.064774 871.755127 185.061417 710.226074 187.075958 976.182617 189.054138 2379.191895 199.074875 544.11792 213.056305 944.180115 227.072769 826.656921 231.065994 603.177917 255.064148 1807.977051 255.068176 2039.840942 258.504028 425.344513 273.076355 2394.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013639798 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringenin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013639798 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639798 SCANS=1 77.038727 8795.142578 83.013214 6193.710938 91.054611 79307.953125 91.061104 10663.330078 95.049469 15085.209961 97.028511 10531.849609 107.048866 8872.124023 119.049622 74811.226562 119.056786 11058.530273 123.044655 6125.148926 147.04483 24243.269531 153.018845 167367.296875 153.027161 20400.960938 153.044571 6928.10791 END IONS BEGIN IONS TITLE=CCMSLIB00013639799 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringenin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013639799 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639799 SCANS=1 77.039009 21640.279297 79.018555 8365.709961 83.013199 8270.066406 91.054764 122865.5 91.061508 15767.75 95.049629 10333.110352 97.02887 15472.139648 107.049919 6180.641113 119.049805 39062.820312 119.057617 5179.490234 153.018921 64275.539062 153.027069 8254.115234 END IONS BEGIN IONS TITLE=CCMSLIB00013639800 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hesperidin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639800 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639800 SCANS=1 71.049347 1247.760986 85.02861 4189.086914 129.054764 1481.370972 263.055725 1318.98999 303.087097 11446.379883 303.099609 2179.447021 345.097626 1241.639038 369.09671 1826.77002 413.123779 1866.94104 431.134003 1636.687012 449.145264 1173.235962 465.139282 1831.124023 END IONS BEGIN IONS TITLE=CCMSLIB00013639801 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hesperidin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639801 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639801 SCANS=1 71.049248 2690.194092 71.055893 465.657593 73.029114 607.00238 85.028305 2919.924072 129.054321 807.040527 153.01796 894.776917 177.053391 716.086487 195.028549 1912.595947 195.037231 405.20459 219.027695 637.125 245.043503 1042.043945 263.055206 2190.802979 287.053986 571.014282 303.086273 8790.416992 303.099213 1708.295044 315.0896 431.568207 339.079468 503.413208 345.09668 1500.46106 345.102997 487.722412 369.096619 1416.256958 369.102539 1055.112061 381.097656 483.689911 413.121674 697.946411 END IONS BEGIN IONS TITLE=CCMSLIB00013639802 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hesperidin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639802 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639802 SCANS=1 71.049644 3377.62207 85.028244 2847.194092 153.019745 2189.023926 177.05545 2550.384033 195.029953 2325.676025 303.086548 5469.596191 END IONS BEGIN IONS TITLE=CCMSLIB00013639803 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hesperidin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639803 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639803 SCANS=1 71.049461 2837.644043 85.028877 2860.618896 153.018524 3399.523926 165.019287 1434.473022 177.054718 3053.775879 195.028748 1650.505981 303.084961 1541.546021 303.088806 1414.878052 END IONS BEGIN IONS TITLE=CCMSLIB00013639804 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neohesperidin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639804 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639804 SCANS=1 71.048866 13121.519531 85.028152 22241.630859 129.054459 12629.509766 147.064545 5041.978027 195.028839 8328.328125 263.054688 8847.695312 281.064941 5352.71582 303.085663 78510.976562 303.097321 15163.129883 315.086212 5740.623047 327.086578 5206.344238 345.096558 20916.400391 369.0961 16692.949219 413.122223 16971.800781 429.116028 7153.657227 431.132782 10157.839844 447.128113 10531.55957 449.143982 10909.469727 465.137146 6801.775879 END IONS BEGIN IONS TITLE=CCMSLIB00013639805 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neohesperidin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639805 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639805 SCANS=1 71.049019 21551.080078 71.055069 2771.610107 71.062691 458.174988 71.068672 730.009888 73.027596 702.867371 75.041786 538.597717 83.049355 890.423584 85.028427 27581.910156 85.034683 3693.312012 85.042847 913.807373 85.050377 1003.612 87.044319 666.800171 97.029053 703.938782 111.042511 721.027222 127.03949 1028.661987 129.054993 8894.838867 129.062744 1385.569946 135.045074 542.002197 145.049591 950.279785 147.066742 556.520081 151.039154 402.222198 151.074463 1438.338989 153.018372 9887.537109 153.027756 921.449585 153.047546 423.421906 165.01767 1200.029053 177.01918 932.183899 177.054626 7456.643066 177.06427 1308.822998 179.035034 1198.937988 193.013672 508.836914 195.0289 25311.919922 195.038254 3918.285889 195.058243 986.055786 203.032166 763.214111 219.029236 8729.035156 219.038025 1701.322998 223.02211 457.813293 231.02832 1828.378052 231.039993 403.159302 237.040573 881.128418 243.031006 920.191284 245.043991 4228.692871 249.040543 857.004089 261.03949 3816.00293 261.04895 587.630615 261.077148 650.837585 263.055206 17586.830078 263.067963 2161.631104 263.089111 664.423523 269.044067 692.514709 279.050049 2281.031006 279.062683 791.054077 281.067719 3344.275879 281.080048 485.097198 285.039856 1373.006958 285.075714 1422.813965 287.056274 1129.729004 297.060455 1061.649048 297.072937 403.014801 299.074921 432.122589 301.071106 521.328003 303.052185 648.364014 303.08667 67342.898438 303.09845 10352.400391 303.122467 2796.156982 303.171143 776.125 305.06604 2086.430908 311.056488 426.532593 315.086334 10028.200195 315.096985 2015.599976 315.116547 490.904388 315.127045 526.775513 327.050262 518.774475 327.086761 4470.837891 327.100677 659.039978 329.06546 1706.047974 339.07132 725.951782 339.086395 788.008423 341.065765 475.578888 345.097778 7298.655762 345.110596 1342.177979 351.083282 417.34079 357.100891 615.570923 367.119507 547.841919 369.096802 12049.589844 369.109924 1853.797974 369.12674 500.619904 369.141632 516.583313 371.078491 545.266296 381.096466 5135.921875 381.110687 837.0 389.084839 760.080078 393.093597 1227.350952 393.097626 976.526672 393.108032 467.810303 395.11261 5153.533203 395.126831 907.783081 399.107635 915.962891 407.099213 1121.123047 411.10733 3884.531006 411.122406 5008.079102 413.144104 420.270386 423.107239 415.116791 425.106781 588.125 425.11377 1067.223022 425.123962 825.71167 429.119171 2275.766113 431.131683 1572.553955 431.139832 540.930725 437.122772 575.875 447.105316 463.808899 447.130432 1530.541016 449.133698 594.80658 449.143463 2399.308105 455.133575 602.121216 489.135742 497.719086 491.137238 554.001221 END IONS BEGIN IONS TITLE=CCMSLIB00013639806 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neohesperidin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639806 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639806 SCANS=1 71.049095 17580.5 85.028358 24501.699219 153.018372 16265.799805 177.055237 15723.450195 195.028793 26620.800781 219.028351 10957.870117 245.043884 7102.022949 263.054993 8904.303711 303.086517 34180.511719 303.097626 6090.380859 315.0867 6026.980957 END IONS BEGIN IONS TITLE=CCMSLIB00013639807 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neohesperidin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639807 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639807 SCANS=1 71.048843 17357.779297 85.027969 15830.080078 153.01799 20644.550781 165.017349 5464.01416 177.053818 18653.220703 195.028641 17650.0 219.028015 5350.350098 303.085419 9739.125 END IONS BEGIN IONS TITLE=CCMSLIB00013639808 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Taxifolin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639808 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639808 SCANS=1 95.048378 1297.722046 109.027016 598.591919 111.043678 1101.652954 121.028084 633.51123 121.030464 438.020599 123.044029 31648.759766 123.051735 3453.85791 123.062195 914.266296 123.069214 1250.22998 127.039024 1215.192993 133.027451 1195.519043 133.029648 1018.197021 135.042633 1039.383057 139.039215 2336.62207 149.023193 33564.121094 149.032013 9320.199219 149.042908 1133.144043 149.051758 1115.142944 151.047195 579.559998 153.018158 46060.761719 153.026108 5759.13623 153.038254 1295.732056 153.047043 1433.463989 153.079025 524.588318 161.022812 3551.509033 161.031555 748.014404 161.059265 593.383972 163.037766 676.556824 165.016815 682.826721 167.033585 8405.100586 167.044312 1360.253052 167.058701 411.008606 179.03302 1338.30603 185.059631 1958.079956 195.02803 5105.319824 195.038254 987.155823 203.033081 1361.751953 203.068893 1205.848022 213.054626 3917.593994 213.064056 971.524597 215.068924 411.297607 217.050995 792.05481 231.065186 40371.628906 231.075195 5554.876953 231.090393 1450.18103 231.099716 1592.520996 231.132492 487.070801 231.145493 433.01181 241.049225 5313.932129 241.06041 1037.425049 258.052094 1217.0 258.062134 416.446808 259.059662 20283.960938 259.070801 2672.88208 259.08786 845.220093 259.098694 688.33551 287.053467 5654.792969 287.063263 1025.337036 END IONS BEGIN IONS TITLE=CCMSLIB00013639809 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Taxifolin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639809 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639809 SCANS=1 121.028404 8972.994141 123.044395 49553.800781 123.052208 7341.626953 135.044601 5008.099121 139.039093 5237.616211 149.023911 51239.960938 149.031891 7269.967773 153.018814 51714.609375 153.027237 7901.092773 185.05986 7716.299805 213.055115 15355.509766 231.065781 34391.371094 231.075714 5449.025879 241.0504 6425.020996 END IONS BEGIN IONS TITLE=CCMSLIB00013639810 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Taxifolin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639810 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639810 SCANS=1 77.038582 10605.030273 95.049263 6831.246094 105.033424 8960.720703 121.028564 26012.029297 123.044258 65977.023438 123.052124 9370.467773 133.028091 6213.815918 149.023544 32500.880859 153.018616 44874.230469 157.065018 9497.954102 185.059723 15544.900391 213.054642 14345.950195 231.065689 9263.951172 END IONS BEGIN IONS TITLE=CCMSLIB00013639811 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Taxifolin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639811 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639811 SCANS=1 77.038605 31714.210938 89.038712 8062.779785 93.033592 7661.0 95.049179 8353.737305 105.033607 13831.650391 121.028481 25932.599609 123.044113 46785.550781 123.051796 6654.376953 128.062454 8383.178711 139.053558 7083.459961 149.023346 13284.820312 153.018372 25995.310547 157.064774 10235.480469 185.059677 7336.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013639812 PEPMASS=613.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Nehosperidin_Dihydrochalcone_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C3=CC(O)=C(C(CCC4=CC(O)=C(OC)C=C4)=O)C(O)=C3 INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639812 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639812 SCANS=1 71.048492 10546.219727 71.054367 1484.110962 75.042961 815.674072 85.027687 22858.869141 85.034073 2679.961914 85.042313 780.821411 85.049042 883.050781 87.043915 589.588318 91.053558 443.636688 97.029953 563.573975 103.037148 1089.666992 111.043694 1654.404053 127.0382 13143.209961 127.045967 1828.010986 127.058495 496.040314 129.053787 11275.009766 129.062943 1787.904053 129.080551 416.399994 137.059067 61913.058594 137.066849 8103.057129 137.083267 2128.409912 137.121643 497.290192 139.037842 2487.055908 145.050171 1091.343994 147.064056 2953.008057 147.070496 421.289307 151.038223 7394.687988 151.045944 1303.677002 151.075043 1538.922974 151.08075 469.013702 153.05336 535.793091 161.056412 472.017914 163.039276 591.950623 164.043594 632.497681 169.048706 5767.324219 169.057907 1072.208008 175.038773 1112.313965 175.046906 488.537811 177.016403 1292.435059 179.033905 664.724121 179.069611 178869.796875 179.078445 25411.580078 179.097672 7582.799805 179.565964 419.075592 187.039047 479.281891 191.068985 6075.625977 191.081146 773.02771 193.048859 7815.597168 193.055923 1815.504028 193.060196 1096.72998 197.080063 671.995422 203.068665 675.2724 205.048492 862.981323 211.061859 505.858398 213.057678 482.867798 217.049179 2231.262939 217.057678 450.677887 219.064087 22816.230469 219.074478 4058.532959 219.086823 812.420593 219.09787 1083.553955 221.080582 2741.14502 223.0616 407.727295 233.082047 459.337311 235.059341 1773.859009 235.0672 595.472412 235.096405 476.930206 237.074966 8488.09668 241.047134 583.090027 243.062912 1098.31604 247.05867 1217.240967 247.09584 1223.738037 249.077713 545.782288 253.070755 1236.081055 255.085449 5631.166992 255.094864 1639.265991 257.078461 564.573425 259.060333 1617.944946 261.074768 1909.621948 271.078827 439.429108 271.096924 494.234589 273.096802 2744.625977 273.106415 911.906799 277.069702 783.208313 279.086151 612.226379 281.100037 663.921692 283.083405 508.215393 283.11792 813.78772 285.072968 1351.904053 285.079712 675.844177 287.091644 13511.929688 287.10321 9272.154297 287.121185 579.612305 287.132233 485.546509 289.119171 1038.754028 295.079437 994.921021 297.077942 462.838806 297.096069 542.695496 299.092438 2019.387939 301.106628 2090.158936 303.087036 485.833313 305.101379 127868.5 305.137085 6238.466797 306.109711 2056.028076 306.122375 525.168091 307.118744 840.727783 311.09082 3580.199951 311.102692 900.967896 315.085297 649.140625 317.100861 2538.215088 317.113556 908.125 319.085449 549.177612 321.097137 500.601501 323.112976 752.543518 325.128082 1457.93103 325.139709 402.102905 327.083435 1727.022949 327.087891 1249.001953 329.101624 21589.460938 329.11322 4087.009033 329.130188 1008.888977 329.142334 884.677185 335.092041 409.472504 341.100128 1670.707031 345.097321 1681.139038 345.107941 507.0 347.112213 40219.601562 347.123535 8448.009766 347.141449 1723.881958 347.153595 1855.130981 347.205536 623.380188 353.102539 1898.562988 355.116974 1890.286011 358.098602 404.384613 359.111816 1126.141968 363.108002 1997.803955 363.12262 443.102112 365.102814 495.857788 369.131012 722.264893 371.112732 28482.880859 371.14209 1141.546021 371.155243 1085.494995 371.210785 459.395203 379.116852 3492.388916 379.129822 723.895508 381.11972 1020.112 383.111847 3450.316895 383.125244 490.485596 389.12085 1046.854004 389.126343 1050.421997 395.112946 2127.154053 395.125763 559.817627 397.12796 43016.820312 397.14151 8592.926758 397.159454 2085.843018 397.173737 1881.071045 397.210724 413.184814 397.222839 434.375 401.125244 713.675415 403.118408 1203.614014 413.122559 3761.975098 413.137939 957.080017 415.13858 23505.369141 415.153015 4768.573242 415.176025 1037.01001 415.187439 919.5224 421.129395 3107.625977 421.14444 401.117188 425.12204 919.688477 427.134918 472.368011 427.141205 799.283875 427.148041 602.718872 431.13208 1532.802002 431.149658 507.429413 433.128876 686.206787 433.149353 39087.359375 433.185242 1784.026978 433.200012 1438.000977 433.259491 460.706207 437.124359 2698.334961 437.141083 462.027008 439.139648 2789.783936 439.15036 863.82843 439.157379 472.503387 443.133911 465.231506 445.148926 3501.413086 445.163391 983.673218 449.126923 1149.866943 449.141846 3225.312988 449.15332 1232.531006 449.163513 480.416687 451.15976 16797.939453 451.191406 845.025574 451.206665 766.520813 455.133698 1703.100952 457.14801 2420.343018 457.154266 2191.954102 457.167023 439.432495 461.143463 1696.93103 461.156891 475.603607 463.137146 2700.006104 463.142731 2058.876953 467.15332 4480.285156 467.171173 908.343811 473.143463 1020.448975 475.132721 514.061523 475.144745 420.761902 475.160522 3768.437012 475.170685 1151.954956 479.131348 990.222473 479.137604 499.322815 481.14743 2542.980957 481.161255 676.048889 491.154999 4170.053223 491.173279 755.951477 493.148407 1846.81897 493.170654 1597.564941 497.13385 475.765991 497.144012 557.781189 499.158295 2183.049072 505.151489 1117.890015 505.165833 500.926392 511.162476 1463.000977 515.146973 528.385315 515.157227 701.056274 523.15918 3186.805908 523.178101 581.830505 529.171082 611.897827 541.170288 5647.003906 541.186707 1255.192993 559.180603 6907.131836 559.201172 1021.741028 559.22229 470.848114 577.190918 4566.699219 577.20343 750.603027 577.210022 636.82428 595.205444 597.73053 613.211487 597.719177 END IONS BEGIN IONS TITLE=CCMSLIB00013639813 PEPMASS=613.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Nehosperidin_Dihydrochalcone_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C3=CC(O)=C(C(CCC4=CC(O)=C(OC)C=C4)=O)C(O)=C3 INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639813 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639813 SCANS=1 71.048492 27075.919922 85.02755 30725.640625 127.038284 26623.880859 129.054123 8908.736328 137.058975 236951.203125 137.067017 29356.949219 137.083679 10014.820312 139.037979 5654.785156 151.038269 10112.200195 151.07428 5019.746094 169.048965 10068.419922 179.06955 198059.59375 179.078751 25309.359375 179.096939 7962.868164 191.069931 10311.480469 193.049057 14556.360352 219.064606 30698.820312 237.074356 9751.109375 287.09079 16481.460938 299.091095 5322.557129 305.101227 28452.410156 311.090729 7757.500977 329.100922 17377.199219 347.11203 8203.362305 371.112244 10038.629883 379.117249 5100.26709 397.127533 24834.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013639814 PEPMASS=613.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Nehosperidin_Dihydrochalcone_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C3=CC(O)=C(C(CCC4=CC(O)=C(OC)C=C4)=O)C(O)=C3 INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639814 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639814 SCANS=1 71.048294 25952.5 85.027626 32255.039062 127.038216 27790.470703 129.053787 5120.830078 137.058914 360601.1875 137.066727 39079.519531 137.086151 16155.839844 139.038177 9274.84082 151.038239 9664.150391 151.074768 6436.018066 169.048843 7806.792969 179.069641 84228.039062 179.078522 12777.759766 191.069778 6203.679199 193.048462 7314.092773 219.064331 18976.269531 287.090515 8905.454102 311.091309 6788.391113 329.1008 6484.275879 397.127289 8126.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013639817 PEPMASS=303.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,6?-Dihydroxy-4,4?-dimethoxydihydrochalcone_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=1C(O)=CC(OC)=CC1O)CCC2=CC=C(OC)C=C2 INCHI=InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3 INCHIAUX=VVDZZNWYISOIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639817 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639817 SCANS=1 77.037979 921.625 78.045158 628.0 91.053802 1014.075989 99.044411 256.515289 121.06424 4030.689941 121.068268 774.816406 121.073326 470.052612 END IONS BEGIN IONS TITLE=CCMSLIB00013639819 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013639819 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639819 SCANS=1 107.049286 491.995514 121.026764 1271.432983 137.023178 666.787109 143.049118 499.555786 147.045319 812.152893 153.018723 2376.227051 165.018204 416.349609 213.056335 808.755981 231.062653 631.596375 258.050873 1040.286011 258.055939 636.164612 259.063477 522.086487 287.052795 6218.98877 287.065125 1170.06897 END IONS BEGIN IONS TITLE=CCMSLIB00013639820 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013639820 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639820 SCANS=1 77.038811 1140.360962 107.04921 863.320129 121.028282 1813.5 137.023407 730.538696 153.018677 2793.167969 153.027359 878.174622 213.054108 1087.321045 END IONS BEGIN IONS TITLE=CCMSLIB00013639821 PEPMASS=479.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639821 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639821 SCANS=1 73.028542 7600.588867 85.028488 17205.359375 113.023674 18846.630859 141.018524 7774.007812 159.029449 11646.540039 303.050659 289676.5 303.084839 16746.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013639822 PEPMASS=479.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639822 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639822 SCANS=1 73.028755 12339.759766 85.028717 26827.949219 113.023857 20989.349609 141.018616 5299.625 303.051025 281691.8125 303.061523 32979.0 303.085938 12701.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013639823 PEPMASS=479.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639823 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639823 SCANS=1 73.028572 11437.629883 85.028778 25187.039062 95.012894 5941.141113 113.02388 11613.950195 153.018494 6367.166992 165.018982 5224.723145 229.050339 5867.557129 257.045532 5413.408203 303.050629 195761.296875 303.061462 26066.769531 303.085754 7813.334961 END IONS BEGIN IONS TITLE=CCMSLIB00013639824 PEPMASS=479.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639824 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639824 SCANS=1 71.013107 4460.338867 71.018829 532.444519 73.028503 11299.410156 73.03476 1208.703003 73.04171 410.254486 81.033623 915.41803 83.012886 778.171875 85.028664 19957.119141 85.034973 2662.764893 85.048286 777.729187 93.032417 879.308716 95.013451 3564.11499 95.020912 767.595581 95.048721 1106.557007 97.029236 1047.046997 99.006668 1277.457031 99.009415 633.005981 101.023041 1384.803955 101.026093 612.97937 103.056412 447.969788 109.028229 915.971313 111.008194 2727.0 113.023613 5211.209961 113.030266 765.25 121.028236 2210.522949 123.009766 491.555695 123.043404 404.78009 127.039268 861.001221 133.02887 587.313416 133.065247 408.828613 137.023438 8172.019043 137.031036 1152.077026 137.059494 462.78949 141.018021 1766.116943 149.023727 1730.112061 149.033691 486.310089 153.018356 11707.730469 153.027069 2248.225098 153.044159 570.931274 155.048721 545.011902 161.058105 745.156189 161.061813 777.110718 163.03949 2594.144043 163.047455 438.23999 165.018845 8231.550781 165.027863 1089.093994 166.030487 555.005615 173.021851 408.760895 173.063004 754.404297 177.017151 670.516113 177.053879 708.0047 183.045761 1009.494995 187.037628 725.423889 187.042191 1017.580017 191.035416 417.309814 195.029205 1849.536011 200.052109 477.751312 201.055267 4192.520996 201.061768 1049.567993 201.068176 495.703094 203.035568 583.779907 205.049088 1078.73999 211.037033 592.291687 215.031204 619.449097 215.034821 554.370422 219.027069 422.008392 219.032166 664.473694 219.065063 546.296814 229.05072 9360.839844 229.061417 1678.689941 229.077148 416.004486 229.085815 468.11261 232.038101 683.378723 233.041718 420.893005 239.034042 555.243774 245.044662 863.67218 245.052856 576.558777 246.052353 812.50592 247.05954 2893.570068 247.071716 469.698212 257.0448 8540.151367 257.055359 1600.152954 274.047028 2140.779053 274.057159 987.775085 275.054932 783.815613 285.039459 4675.130859 285.054138 543.994629 301.032654 606.793518 302.044281 484.390686 303.050323 67314.929688 303.090515 3011.391113 303.142456 540.28772 304.067505 587.33429 313.032501 516.023926 END IONS BEGIN IONS TITLE=CCMSLIB00013639825 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639825 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639825 SCANS=1 85.028542 39509.320312 97.028648 10669.490234 127.039085 10705.889648 145.049637 9201.228516 303.050476 425266.5 303.061462 44624.121094 303.090302 21469.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013639826 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639826 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639826 SCANS=1 85.028267 36461.488281 97.02845 12384.69043 127.038742 7832.201172 303.04953 271542.90625 303.059875 36786.410156 303.08429 13136.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013639827 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639827 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639827 SCANS=1 81.033623 7403.421875 85.028557 27427.140625 97.028709 10202.55957 137.023987 5478.280762 153.018707 7878.179199 165.018829 7905.897949 229.050262 7398.643066 257.045746 7491.058105 303.050781 205482.40625 303.062653 24742.410156 303.086517 8769.75293 END IONS BEGIN IONS TITLE=CCMSLIB00013639828 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639828 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639828 SCANS=1 71.050369 481.5513 73.028603 1750.953003 81.033417 6253.38916 81.039597 837.528076 83.013428 1183.93396 85.02832 21089.060547 85.034706 3316.978027 85.043442 611.030273 85.050278 756.027405 87.044762 691.006897 91.039177 552.626404 93.033783 1911.680054 93.039566 479.083496 95.0495 1454.72998 97.028595 6827.060059 97.035782 1215.600952 99.043671 1023.916992 105.032082 590.443481 109.028969 3360.87793 109.036186 434.697296 111.007637 5086.471191 111.015045 889.010193 117.070511 608.440186 121.028831 2663.094971 122.036644 436.5 123.044624 800.711792 127.038879 1599.321045 133.028122 663.308228 135.043701 708.669495 137.023132 9811.639648 137.031677 1794.009033 145.065094 757.226074 149.023758 686.737976 151.040344 450.0 153.018478 15828.179688 153.027115 2288.721924 153.038116 479.787201 153.046799 471.155792 155.049179 460.30481 161.060272 583.883728 163.038788 2847.121094 163.047989 439.144012 165.018158 10400.740234 165.027435 1287.16394 165.038742 439.262787 166.025711 2034.994019 166.028717 1002.77301 169.028488 442.248291 173.059738 1990.234009 177.053619 528.721802 183.044312 1519.94104 187.039719 1069.369019 191.035522 574.307678 191.069901 579.010681 195.030334 630.003296 201.055832 6916.810059 201.066605 804.764099 205.049591 652.516296 207.02829 698.163208 211.037064 506.527405 213.054947 498.213196 215.034576 757.0672 219.028778 1181.363037 219.039337 434.355896 219.066055 985.002075 228.040939 1367.598999 229.049622 20007.779297 229.059433 3183.759033 229.081497 810.570679 232.035919 482.489685 239.032684 1272.770996 245.045776 485.453308 246.050034 788.693176 247.060135 2994.792969 247.07399 495.78479 257.044464 13333.860352 257.056274 1678.248047 257.068054 437.65451 261.040344 511.002991 274.04718 5766.460938 274.055695 801.187988 274.060699 763.934326 285.039917 5925.184082 285.0513 900.487488 303.033051 490.964996 303.050201 63930.050781 303.061462 11639.929688 303.079376 2364.245117 303.091064 2775.511963 303.134796 699.44458 303.162384 537.47467 END IONS BEGIN IONS TITLE=CCMSLIB00013639829 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hyperoside_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639829 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639829 SCANS=1 85.027946 14441.0 91.038445 17449.070312 97.027931 8534.405273 303.049286 279751.40625 303.060242 37028.078125 303.084229 12980.549805 END IONS BEGIN IONS TITLE=CCMSLIB00013639830 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hyperoside_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639830 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639830 SCANS=1 85.027893 14147.879883 91.038589 8650.041992 97.027687 7201.790039 303.04892 171632.5 303.084106 8462.444336 END IONS BEGIN IONS TITLE=CCMSLIB00013639831 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hyperoside_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639831 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639831 SCANS=1 85.027908 10016.480469 303.049683 120199.5 303.060364 18648.039062 303.089844 5775.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013639832 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Hyperoside_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639832 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639832 SCANS=1 71.049736 454.886414 73.027687 4362.244141 73.03373 761.320679 81.033524 1495.557983 85.027939 6565.463867 85.034325 971.917114 91.038757 1495.57605 93.034058 475.576508 95.048538 1206.069946 97.028061 6550.307129 97.035355 738.847778 99.043449 453.200806 109.028389 2074.758057 110.035156 570.720886 111.008018 2061.523926 121.028458 2473.73999 121.035454 458.810089 123.044182 557.880005 135.044113 440.3862 137.023041 10396.879883 137.030685 1506.124023 145.063599 582.196777 147.043167 415.321411 149.023514 1355.055054 149.058243 443.954712 153.017746 8865.241211 153.026169 1276.166992 159.041245 477.2565 163.037979 2902.605957 165.017517 7080.37207 165.027023 1012.129028 166.026199 777.035828 173.061554 1127.186035 177.016525 577.124512 179.03476 643.004211 183.043823 465.035095 187.036819 1323.001953 187.04628 418.82309 193.012711 426.506592 195.026398 789.606201 201.053482 4299.11084 201.064316 1014.182007 211.037842 740.246887 219.027145 461.909088 219.063263 1166.875977 221.007278 702.653198 229.049133 12347.330078 229.059296 1539.708984 229.079376 439.375 233.041779 466.191986 233.044617 474.1315 247.058792 2168.093018 257.044098 6274.608887 257.054901 1317.04895 274.046722 1783.280029 285.038452 3886.923096 285.049103 652.240723 302.036743 533.802795 302.041351 440.383514 303.0495 46751.101562 303.06073 9285.744141 303.077057 1785.166992 303.089508 1968.670044 303.123108 434.640106 303.142517 588.003418 315.049866 472.505188 END IONS BEGIN IONS TITLE=CCMSLIB00013639833 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013639833 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639833 SCANS=1 302.041595 3183.653076 317.064941 20160.429688 317.076416 3697.375 END IONS BEGIN IONS TITLE=CCMSLIB00013639834 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013639834 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639834 SCANS=1 92.022514 384.355408 94.041107 266.75 111.007286 338.686096 121.026817 672.487915 122.031235 262.053589 151.039719 471.919098 152.012772 298.230804 153.017487 2743.0 153.026901 684.520081 165.019745 278.446411 192.039139 268.875 201.052124 478.029388 217.047638 305.928589 218.057571 297.052704 228.044754 533.677429 229.047882 1086.338989 229.051819 866.536926 229.056778 339.516113 233.044296 340.570587 245.042831 869.933289 245.046906 402.822815 246.049911 1136.840942 246.057434 368.795502 257.041718 2159.316895 257.055359 440.498688 259.02121 380.450012 260.029419 549.022705 271.055481 414.444794 273.037811 1273.697998 273.049805 274.165314 274.045502 2452.810059 274.054199 638.758423 284.024414 299.002686 285.038757 1623.477051 285.045319 441.72641 288.064148 578.906799 301.029663 305.575012 302.041107 6362.881836 302.053986 1268.948975 302.069153 278.809906 302.08075 346.779388 317.064514 3195.202881 317.078339 768.134583 END IONS BEGIN IONS TITLE=CCMSLIB00013639835 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013639835 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639835 SCANS=1 92.02507 1388.328979 153.018051 5065.509766 217.04837 1526.790039 229.049896 1360.964966 245.042664 1717.129028 257.043335 1480.604004 274.046997 1188.588013 END IONS BEGIN IONS TITLE=CCMSLIB00013639836 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Astilbin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639836 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639836 SCANS=1 71.048912 5584.955078 71.054962 607.529419 83.048187 400.256714 85.028152 6549.586914 85.035027 867.235474 87.043564 711.336792 123.044479 1710.083984 123.051521 439.404785 129.054565 2633.660889 129.063278 441.111389 153.018707 805.877625 161.024323 470.422394 165.018555 752.513489 177.017136 471.100403 195.030167 2143.12793 195.039246 498.143188 219.028809 1222.590942 245.045944 745.517883 259.059723 1306.385986 263.054932 2673.513916 263.062073 505.090912 281.065643 1461.598022 281.078522 553.655579 283.060486 859.47583 287.053925 1315.380005 299.076385 942.845215 301.071503 3032.424072 301.085571 568.976624 305.067047 1820.562988 311.056458 902.448975 325.068939 2256.031982 325.074554 673.000427 325.083435 410.766998 329.06723 1322.892944 347.078094 1501.337036 351.084015 458.0 361.072174 450.349487 369.093567 627.913574 369.099945 990.732483 371.078125 532.633728 387.108307 402.907288 397.095337 1762.495972 397.108582 427.101593 415.102966 1865.822998 END IONS BEGIN IONS TITLE=CCMSLIB00013639837 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Astilbin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639837 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639837 SCANS=1 71.049019 6784.647949 85.028221 6737.380859 123.04361 2846.429932 153.018066 2524.927002 END IONS BEGIN IONS TITLE=CCMSLIB00013639838 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Astilbin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639838 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639838 SCANS=1 71.048355 2726.028076 85.028236 3869.629883 123.043495 2134.147949 END IONS BEGIN IONS TITLE=CCMSLIB00013639839 PEPMASS=451.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoastilbin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639839 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639839 SCANS=1 71.049225 20030.060547 71.055237 2117.85791 71.063461 607.760071 71.068909 613.099976 73.028481 455.029388 75.044594 713.013184 85.028419 25058.949219 85.034721 3155.920898 85.047089 778.406494 87.044693 768.658203 123.044182 2709.544922 129.055344 10142.419922 129.064056 1325.668945 147.065247 1002.663025 149.023621 1422.005005 153.01918 5023.048828 153.026154 812.599304 165.018997 1204.616943 177.020203 1519.339966 177.02948 402.283997 179.033722 1402.073975 195.029587 3559.924072 195.038864 657.150024 217.049164 407.0 219.028778 1130.699951 231.065689 992.383118 237.038956 537.929871 245.045303 3336.25708 259.060516 7516.123047 259.071228 1137.203979 263.055145 4605.875977 263.066467 625.056824 271.063171 442.440186 281.06604 1805.81897 283.062195 1706.359985 287.055634 4293.242188 287.067444 933.422119 297.077576 532.982422 299.055511 1231.946045 301.071106 2706.538086 301.080902 558.184082 305.066467 8805.413086 305.07785 1747.680054 311.05484 1442.409058 311.062225 431.779205 315.050781 812.764282 317.064941 987.44458 317.072784 697.561218 325.071777 1191.661011 329.06723 2209.443115 329.079132 670.531128 347.076752 785.47998 351.084503 553.375 353.067871 1215.824951 369.098541 1608.376953 369.111023 409.535004 371.076569 1059.994019 379.081482 702.234375 397.09491 877.39447 397.099762 740.39209 415.103241 1058.000977 415.113342 652.33197 451.125092 431.936707 END IONS BEGIN IONS TITLE=CCMSLIB00013639840 PEPMASS=451.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoastilbin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639840 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639840 SCANS=1 71.049149 23092.529297 85.028557 17280.820312 123.044044 6154.939941 149.024658 2548.945068 153.018677 4241.117188 165.018814 2548.096924 195.030151 4097.417969 259.060791 5071.045898 END IONS BEGIN IONS TITLE=CCMSLIB00013639841 PEPMASS=451.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoastilbin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639841 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639841 SCANS=1 71.048981 15440.990234 71.055099 2379.475098 85.028557 11027.089844 123.044281 4651.657227 149.02359 2504.293945 153.01825 3231.422119 231.065933 3017.593994 END IONS BEGIN IONS TITLE=CCMSLIB00013639842 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639842 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639842 SCANS=1 71.048805 6859.461914 71.055176 945.543274 85.028687 9906.516602 85.035782 1194.114014 123.044342 4642.25 123.051476 758.927612 129.054596 5592.300781 129.062088 1099.390991 139.038345 402.899994 147.064758 774.204224 149.027298 419.489899 151.039352 1179.666992 153.018112 2572.375 153.027969 449.413208 165.017776 1559.222046 173.0233 456.356812 177.018127 2647.625977 177.026169 565.017822 179.034012 534.630127 191.033401 998.093079 191.04097 432.269897 195.029373 4475.615234 195.037842 813.605225 203.034927 1183.041016 215.032913 635.164917 219.029572 1726.979004 219.064865 1156.362061 221.045303 535.463928 237.039505 739.641479 241.049149 506.952515 245.045044 4667.612793 245.056168 1008.213013 247.061035 816.404724 255.065628 488.386292 255.070557 469.006012 259.060242 3142.580078 259.069519 575.710205 263.05545 5801.28418 263.067749 912.695129 267.067444 488.192108 267.087982 449.0 269.047607 630.406799 271.059998 485.1315 273.078552 548.050171 281.065063 1124.439941 281.070068 881.917908 283.060577 1479.676025 287.055054 4690.266113 287.066772 1000.97699 297.074738 950.038818 299.054932 1039.759033 299.060242 675.855103 299.075836 962.55957 301.072723 5557.687012 301.085541 1161.991943 305.066742 3353.239014 305.077393 960.41803 311.054565 3032.782959 311.060669 1734.07605 315.048126 417.674591 315.054901 811.011292 317.065491 2257.764893 317.079742 541.341919 325.070251 3309.292969 325.080963 732.275574 325.088318 485.851288 329.066498 2777.184082 329.077271 753.342773 341.065125 681.356873 341.100891 910.426025 347.076996 2888.855957 347.094269 401.138489 351.084015 2104.966064 351.097107 542.113586 353.067383 2324.155029 355.089813 546.916077 359.078186 425.959412 369.098328 3361.191895 369.11087 436.729706 371.076721 2611.887939 371.086517 692.803223 379.082184 2584.000977 387.104248 764.928284 397.089813 4181.851074 397.096741 3235.952881 397.105865 1026.115967 415.102142 3081.339111 415.118073 660.523804 433.116638 413.294098 451.123322 591.447205 END IONS BEGIN IONS TITLE=CCMSLIB00013639843 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639843 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639843 SCANS=1 71.04879 10876.55957 85.028061 9197.310547 123.044212 7640.214844 165.018097 4684.419922 195.028763 7433.214844 245.04454 4410.799805 301.070251 5371.875977 END IONS BEGIN IONS TITLE=CCMSLIB00013639844 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639844 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639844 SCANS=1 71.049103 5306.049805 85.02845 9068.163086 123.044403 9611.164062 135.043503 2638.444092 165.018372 4460.807129 195.029037 3210.870117 203.033264 2146.041016 245.044067 3311.947998 255.06485 2058.25293 END IONS BEGIN IONS TITLE=CCMSLIB00013639845 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639845 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639845 SCANS=1 71.049057 5264.853027 85.028488 2904.736084 123.043686 7582.452148 123.05085 1846.199951 135.043869 1769.208008 153.017746 1860.722046 165.018372 3062.52002 191.033585 1571.401978 END IONS BEGIN IONS TITLE=CCMSLIB00013639846 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoastilbin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639846 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639846 SCANS=1 71.049278 15407.889648 71.055176 1745.073975 71.067184 484.468811 75.045326 639.824219 83.048836 484.043488 85.028534 16705.330078 85.034744 2807.052002 85.043159 501.880096 85.050034 575.018372 103.037659 605.506226 111.043877 414.572815 123.044624 3302.131104 123.05275 511.569214 129.054535 8619.098633 129.061462 1211.98999 139.042206 407.515991 147.064835 1235.220947 149.024887 459.78891 151.039017 556.011414 153.018402 4622.23291 153.027191 448.461487 165.018341 990.800781 167.033905 671.382324 177.017471 754.016418 179.037247 526.918823 195.029877 2885.381104 219.02803 2338.782959 219.032822 660.000488 237.040543 659.818481 245.045959 2149.0 245.056686 418.113586 247.063248 562.083313 259.061127 4596.714844 259.071075 1038.406982 263.056335 3303.802979 263.065857 1341.375977 271.064453 572.002197 281.066193 1466.166016 281.072754 780.192017 283.061707 948.412903 287.056335 3806.00708 287.067963 614.699219 299.053009 554.245422 299.077789 1068.551025 299.085388 530.038513 301.070892 5122.645996 301.082855 1210.109985 305.066376 5768.866211 305.077728 1118.88501 311.056763 2139.802979 311.069275 405.388214 317.06601 523.764709 323.094818 549.212402 325.069916 924.132874 325.074677 1189.463989 329.066376 1841.975952 347.075165 1350.521973 347.080566 922.60022 351.086609 934.485718 353.066864 535.59967 369.096954 1718.592041 371.078918 597.319885 387.106934 418.644806 397.094482 1271.661987 415.104156 1242.88501 415.117218 600.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013639847 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoastilbin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639847 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639847 SCANS=1 71.049088 13733.490234 85.028305 13844.860352 153.018112 3447.773926 195.029572 3025.922119 245.044449 3055.422119 259.059937 4669.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013639848 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoastilbin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639848 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639848 SCANS=1 71.048965 7929.48877 85.028503 10322.44043 123.044121 4801.368164 149.024017 3018.063965 END IONS BEGIN IONS TITLE=CCMSLIB00013639849 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoastilbin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639849 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639849 SCANS=1 71.049171 5284.674805 85.028397 6376.905762 123.043839 3128.138916 END IONS BEGIN IONS TITLE=CCMSLIB00013639850 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=S-N6-succinyladenosine_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 INCHIAUX=VKGZCEJTCKHMRL-VWJPMABRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639850 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639850 SCANS=1 136.062454 5958.853027 162.077774 6776.305176 188.057083 5516.914062 206.067535 7714.083984 234.063065 13321.910156 252.073441 201444.796875 252.083435 25259.779297 252.105682 8715.503906 384.115356 22088.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013639851 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=S-N6-succinyladenosine_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 INCHIAUX=VKGZCEJTCKHMRL-VWJPMABRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639851 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639851 SCANS=1 136.062088 21632.730469 162.077606 25594.0 188.056961 20653.519531 192.051773 14577.549805 206.067581 14844.900391 234.062225 21847.859375 252.072632 79053.046875 252.083466 13292.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013639852 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=S-N6-succinyladenosine_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 INCHIAUX=VKGZCEJTCKHMRL-VWJPMABRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639852 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639852 SCANS=1 70.027832 568.776489 71.01339 1672.456055 73.029152 1000.077026 85.027985 922.204529 94.040077 472.546509 97.029587 803.204529 99.008682 1661.468018 119.03582 1862.864014 121.051498 2732.668945 121.059639 510.736786 135.070221 558.816284 136.062576 27693.890625 136.07103 3722.739014 136.082367 914.295776 136.090149 1004.114014 137.045929 720.987915 137.056946 436.004395 146.0466 1110.437012 148.062668 10023.820312 148.071274 967.736816 160.063004 917.494385 162.078613 40416.109375 162.086655 6000.666992 162.104645 1525.432007 162.137131 476.828308 162.1474 447.969788 164.057587 451.423889 164.061584 460.875 188.057434 22708.599609 188.067352 3737.344971 188.080765 763.856079 188.088928 841.002014 192.052902 23887.419922 192.0625 4125.147949 192.080704 694.057678 206.068573 4369.326172 206.077515 746.844177 216.053238 2075.438965 234.063843 7053.618164 234.074646 1244.079956 234.100632 421.50769 252.074142 13546.509766 252.084412 2476.822021 252.098679 520.134521 252.11261 685.315308 299.53009 440.173798 END IONS BEGIN IONS TITLE=CCMSLIB00013639853 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=S-N6-succinyladenosine_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 INCHIAUX=VKGZCEJTCKHMRL-VWJPMABRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639853 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639853 SCANS=1 136.062347 21566.029297 148.062271 10477.730469 162.07811 33362.289062 162.087036 5462.98877 188.05719 17859.609375 192.052444 10320.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013639854 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639854 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639854 SCANS=1 136.061768 88905.257812 162.077301 102890.601562 188.05658 50943.890625 192.051437 51905.128906 206.067184 109005.898438 234.062134 176059.90625 252.073257 3252220.0 252.109741 202879.5 384.114838 417475.3125 384.126709 50384.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013639855 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639855 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639855 SCANS=1 73.028381 40166.019531 85.028366 40203.578125 115.039162 21118.699219 136.062347 345250.59375 136.07048 37531.949219 148.062286 40634.929688 162.078033 493954.09375 162.087128 46255.558594 162.107315 24463.679688 188.057297 266943.3125 188.06633 32413.880859 192.052292 318322.40625 192.061462 35203.378906 206.067902 242439.0 206.077621 30904.589844 216.052353 23166.189453 234.063004 394751.1875 234.073135 45715.199219 234.098083 20070.669922 252.073883 1864783.0 252.110291 120870.5 END IONS BEGIN IONS TITLE=CCMSLIB00013639856 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639856 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639856 SCANS=1 70.028862 11712.650391 70.035835 1272.093018 71.012695 33326.070312 71.018669 4554.462891 71.029884 1091.0 73.02845 37367.679688 73.034248 4567.241211 73.042297 969.380188 73.048447 1355.395996 85.028481 38059.320312 85.035027 4446.690918 85.047714 1308.498047 87.044197 6797.354004 87.05056 1076.800049 94.04007 12334.589844 94.04689 1601.984985 96.055069 1437.012939 97.028961 13042.75 97.0354 1633.401978 99.007828 23649.220703 99.014442 3021.509033 103.038712 6042.429199 103.046158 1422.642944 108.055984 1372.641968 109.050148 1487.963013 110.035439 2248.069092 115.03949 7659.930176 115.04702 1245.014038 117.018509 2800.643066 118.040558 1514.723999 119.035393 33249.960938 119.042755 4120.52002 119.052963 972.297607 119.060638 1232.642944 120.019463 1198.812988 121.051033 30182.740234 121.058464 4691.365234 121.073311 967.225525 133.049438 3705.049072 133.054352 1005.65802 135.06694 31274.429688 135.075134 4754.323242 135.086655 1083.776001 135.093964 989.35083 136.062057 524669.125 136.069565 48668.78125 136.089127 23566.349609 137.04599 37441.070312 137.054031 5047.332031 137.059555 2981.73999 145.051117 1365.578003 146.04628 18031.25 146.05513 2534.593018 147.065811 984.773926 148.061966 189351.40625 148.070236 25172.960938 148.090088 8102.358887 160.061996 26652.369141 160.070831 3554.333984 161.045868 9177.910156 162.041321 5532.334961 162.07782 979982.1875 162.086731 55722.269531 162.09639 47378.300781 162.107574 49945.101562 163.061005 1447.935059 164.057037 10629.80957 164.065628 1622.713989 174.041061 1520.712036 175.049484 1340.901978 178.072952 996.0 188.057068 477554.09375 188.066315 51788.488281 188.088699 22028.189453 192.051987 555343.3125 192.061295 56994.78125 192.084213 26682.470703 204.088196 5108.555176 206.067627 144897.296875 206.077286 20783.509766 206.097076 5581.875 216.051971 31869.820312 216.061813 4424.719238 216.081116 1231.723999 230.068527 1589.907959 234.0625 237808.59375 234.072769 30970.640625 234.09758 11159.959961 252.073212 435067.90625 252.083145 46806.441406 252.109756 21180.519531 294.081421 2167.393066 END IONS BEGIN IONS TITLE=CCMSLIB00013639857 PEPMASS=384.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639857 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639857 SCANS=1 70.028709 35322.429688 71.012726 35035.890625 73.028595 26312.400391 85.028549 24787.779297 94.0401 40219.539062 99.007805 31022.460938 119.035477 107934.703125 119.043457 13402.25 121.051048 100690.296875 121.05851 12315.219727 135.066803 114864.5 135.075165 16261.30957 136.062057 429287.40625 136.069916 46940.039062 136.089127 18518.880859 137.045853 36877.609375 146.04631 41009.199219 148.062103 294019.90625 148.070297 33553.140625 148.087311 12785.299805 160.062088 53619.570312 160.070679 8219.990234 161.046219 24117.730469 162.041565 9000.111328 162.077835 823648.3125 162.086594 55770.859375 162.095871 44648.71875 162.10759 42904.140625 164.056839 11248.540039 188.057068 362585.40625 188.066269 41829.730469 188.088684 16830.310547 192.051987 315756.5 192.061417 36071.730469 192.080429 14761.610352 206.06752 27092.279297 216.052032 15610.370117 234.062531 43047.128906 252.072968 45427.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013639858 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639858 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639858 SCANS=1 103.05368 1087.112061 105.069412 945.329895 115.054588 4557.555176 115.062637 593.79187 117.05719 2741.275879 117.070213 2280.991943 117.078438 401.797913 118.064735 46223.121094 118.072388 7341.407227 118.088684 2166.239014 118.111816 509.551208 130.064865 47673.621094 130.072708 5797.204102 130.083344 1489.129028 130.091599 1592.520996 131.080948 1105.974976 132.080338 12729.19043 132.089401 1737.366943 132.100327 477.901306 132.109238 414.115509 140.049316 998.426819 142.064926 6932.179199 142.073181 1168.307983 143.072128 3315.903076 143.080322 620.06842 144.044205 617.072571 144.080276 10648.769531 144.087708 1543.000977 146.059662 21776.730469 146.068054 3312.561035 146.078964 723.770081 146.087372 729.127014 160.075256 19718.539062 160.083771 2686.065918 160.099823 576.040894 170.059509 34732.628906 170.068344 4359.916992 170.080307 1312.535034 170.089996 1358.46106 170.127869 479.710114 188.070267 18726.730469 188.079788 2874.575928 188.091721 662.788208 188.101822 698.827515 206.080948 6360.068848 206.09024 745.669983 END IONS BEGIN IONS TITLE=CCMSLIB00013639859 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639859 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639859 SCANS=1 91.053658 5308.350098 115.053513 13340.160156 117.056664 10058.040039 118.06443 42060.03125 130.064514 57628.628906 130.07193 7007.080078 132.079956 9900.834961 142.064774 10294.650391 143.072113 8893.426758 170.059357 11673.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013639860 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639860 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639860 SCANS=1 77.038033 7066.326172 91.053894 13656.730469 103.053963 7192.044922 115.053986 24036.349609 117.056923 13381.589844 118.064751 20085.070312 130.064911 53184.449219 130.073151 6774.148926 143.07251 7283.827148 END IONS BEGIN IONS TITLE=CCMSLIB00013639861 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639861 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639861 SCANS=1 77.038193 15002.530273 89.038193 5282.044922 90.045784 6103.26709 91.053749 15740.709961 103.053673 10229.320312 115.053658 21846.25 117.05703 14987.700195 118.064613 5338.256836 130.064835 42985.890625 130.073044 6131.152832 END IONS BEGIN IONS TITLE=CCMSLIB00013639862 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Val-Glu_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](NC([C@H](C(C)C)N)=O)(CCC(O)=O)C(O)=O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1 INCHIAUX=UPJONISHZRADBH-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639862 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639862 SCANS=1 72.080856 183032.203125 72.086678 21634.929688 72.100624 6798.617188 84.044327 11778.910156 84.050926 1669.16394 102.055321 7247.321777 102.062546 968.812073 130.050171 13736.459961 130.058258 1652.692993 130.07428 412.529114 148.060867 21487.039062 148.069046 3005.521973 148.08165 582.004211 148.089645 651.461914 247.126404 486.200989 END IONS BEGIN IONS TITLE=CCMSLIB00013639863 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Val-Glu_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](NC([C@H](C(C)C)N)=O)(CCC(O)=O)C(O)=O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1 INCHIAUX=UPJONISHZRADBH-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639863 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639863 SCANS=1 72.08036 300565.0 72.086197 35795.378906 72.100266 11376.469727 84.044159 35651.730469 84.050545 5045.436035 102.054588 12141.509766 130.049896 11001.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013639864 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Val-Glu_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](NC([C@H](C(C)C)N)=O)(CCC(O)=O)C(O)=O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1 INCHIAUX=UPJONISHZRADBH-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639864 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639864 SCANS=1 72.080254 185631.296875 72.086296 22197.880859 84.043892 31681.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013639865 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Val-Glu_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](NC([C@H](C(C)C)N)=O)(CCC(O)=O)C(O)=O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1 INCHIAUX=UPJONISHZRADBH-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639865 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639865 SCANS=1 72.080254 83241.828125 72.086121 10630.669922 84.043991 21163.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013639866 PEPMASS=269.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639866 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639866 SCANS=1 70.027832 3331.285889 70.034538 563.844971 77.03756 1175.290039 87.054512 9555.172852 87.060692 1836.324951 91.053429 7905.018066 91.059814 1471.91394 95.047554 1472.956055 95.051994 647.809814 99.055405 814.133606 103.052444 560.107483 107.047981 4751.832031 107.055794 660.0979 118.063095 998.077087 119.048271 18210.980469 119.055847 3122.395996 119.070831 578.482117 120.078522 610.376282 121.063766 2918.12207 121.069611 576.616089 123.043282 33335.921875 123.051094 5018.819824 123.060936 1081.755005 123.068481 1216.475952 123.103134 418.196411 133.062775 527.468872 133.065979 506.160706 135.043869 891.169983 135.067078 2139.052979 135.075836 653.413391 136.074921 191219.203125 136.082916 24011.769531 136.09877 8315.583984 137.059311 810.720276 145.064087 871.278198 147.043015 24832.599609 147.051956 3991.521973 147.062653 804.039307 147.070663 859.580688 148.074768 3102.324951 148.082947 579.607971 149.059418 855.771179 160.0746 10566.759766 160.084503 1447.519043 161.057098 451.086914 162.052536 747.071228 162.090652 1223.348022 162.097717 500.713806 164.069519 786.070923 165.053772 160588.703125 165.06192 20756.029297 165.083527 6232.935059 176.071198 2471.322021 176.080338 642.078125 178.085159 15045.629883 178.094742 2960.354004 178.106995 577.707092 178.115967 649.148804 182.080231 100094.898438 182.089005 16346.610352 182.10817 4023.374023 194.080399 720.019714 205.096313 1244.281006 206.080475 969.986084 222.075745 1164.342041 223.106155 25465.429688 223.115372 4171.652832 223.136276 935.644714 251.102875 1483.733032 269.111725 1117.677979 END IONS BEGIN IONS TITLE=CCMSLIB00013639867 PEPMASS=269.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639867 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639867 SCANS=1 91.053917 44565.171875 91.06044 5747.852051 95.048935 16539.029297 107.04895 7370.721191 119.048912 70367.34375 119.056404 9439.951172 121.064339 5775.203125 123.043991 108270.0 123.051743 12966.230469 136.075623 212668.203125 136.08342 25498.5 136.102432 8877.225586 147.043793 43473.398438 147.051834 6123.051758 160.075745 11222.879883 165.054642 50329.21875 165.063248 7596.335938 182.081039 6099.750977 END IONS BEGIN IONS TITLE=CCMSLIB00013639868 PEPMASS=269.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639868 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639868 SCANS=1 77.038101 16439.300781 91.053787 149669.5 91.060341 17455.369141 91.07589 5662.425781 95.048676 52828.019531 95.055305 7375.070801 103.053528 6005.053223 107.048782 15378.820312 118.064529 8006.798828 119.048744 100214.0 119.056206 13041.599609 123.043617 91690.617188 123.051369 11248.230469 135.067657 5121.138184 136.075363 112519.398438 136.083603 15909.530273 147.043732 14168.610352 END IONS BEGIN IONS TITLE=CCMSLIB00013639869 PEPMASS=269.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639869 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639869 SCANS=1 77.037811 36256.191406 91.053543 203124.09375 91.060066 28050.849609 91.073524 8337.681641 95.048447 73424.421875 95.055237 10090.580078 103.053505 7245.665039 107.04863 26172.25 118.065048 5884.626953 119.048477 54302.0 119.055832 7196.329102 123.043274 37964.050781 123.050819 5153.660156 136.074982 22265.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013639870 PEPMASS=187.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Trans-cinnamic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=CC=C1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639870 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639870 SCANS=1 117.000343 20131.919922 117.007996 3334.865967 117.022644 686.806702 141.000519 7665.157227 141.009048 1529.407959 143.01622 15084.610352 143.025116 1506.767944 143.040619 527.098816 187.006149 5362.362793 187.015549 951.76178 END IONS BEGIN IONS TITLE=CCMSLIB00013639873 PEPMASS=205.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenyllactic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC=1C=CC=CC1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639873 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639873 SCANS=1 91.055023 1428.675049 159.012512 15199.780273 159.020874 1628.593018 END IONS BEGIN IONS TITLE=CCMSLIB00013639874 PEPMASS=205.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenyllactic_acid_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC=1C=CC=CC1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639874 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639874 SCANS=1 77.038231 387.686005 84.962479 255.686401 91.055168 1776.962036 91.06179 251.097702 131.016846 758.921082 159.012817 5272.09082 159.021515 1044.036987 187.005829 418.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639877 PEPMASS=191.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Hydroxyphenylacetic_acid_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639877 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639877 SCANS=1 90.986267 280.5 117.002426 665.770874 117.00515 278.520203 117.011002 319.214996 131.353729 134.013901 144.996124 302.104004 144.999542 114.102303 147.009857 209.107803 147.015625 191.0 147.019501 105.001503 158.617905 158.571396 END IONS BEGIN IONS TITLE=CCMSLIB00013639878 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-(3,4-dihydroxyphenyl)-2-Hydroxypropanoic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) INCHIAUX=PAFLSMZLRSPALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639878 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639878 SCANS=1 107.049339 1215.765991 107.056519 261.532898 111.045349 212.843903 135.044479 645.977173 139.040924 210.771301 153.054657 325.049988 721.340576 233.297607 END IONS BEGIN IONS TITLE=CCMSLIB00013639879 PEPMASS=237.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-(3,4-dihydroxyphenyl)-2-Hydroxypropanoic_acid_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) INCHIAUX=PAFLSMZLRSPALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639879 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639879 SCANS=1 119.016426 165.074997 144.994995 143.230804 147.983871 1984.082031 147.993469 326.818604 148.012955 105.455597 149.972198 265.532898 160.992661 225.042999 172.988388 315.001587 172.994537 198.25 177.966843 185.480804 191.00087 729.443787 191.008728 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639881 PEPMASS=218.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Hydroxyphenylpyruvic_acid_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639881 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639881 SCANS=1 147.010315 858.5 172.990799 621.883179 175.005753 475.309387 END IONS BEGIN IONS TITLE=CCMSLIB00013639882 PEPMASS=221.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=DL-4-Hydroxyphenyllactic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639882 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639882 SCANS=1 119.086563 143.531296 135.0448 49.0 158.866974 79.160713 END IONS BEGIN IONS TITLE=CCMSLIB00013639884 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-Indoleacrylic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CNC=2C=CC=CC12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) INCHIAUX=PLVPPLCLBIEYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639884 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639884 SCANS=1 84.958214 548.126587 115.053139 1159.623047 117.055138 293.575012 118.06469 159.75 128.050156 336.2966 140.04866 360.802612 142.064804 606.506897 142.069016 316.002106 143.073441 360.907501 170.059464 377.801392 172.068665 267.532898 END IONS BEGIN IONS TITLE=CCMSLIB00013639890 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Gentisique_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=CC=C1O 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=CCMSLIB00013639890 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639890 SCANS=1 109.028061 2142.37207 109.0345 435.658203 137.023438 4363.827148 137.029968 613.019287 155.154022 354.765594 END IONS BEGIN IONS TITLE=CCMSLIB00013639891 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2,3-Dihydroxybenzoic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=C(O)C1O 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=CCMSLIB00013639891 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639891 SCANS=1 107.01136 276.799988 109.027863 599.263184 124.970291 304.135895 137.023254 535.440125 155.15361 770.477112 END IONS BEGIN IONS TITLE=CCMSLIB00013639894 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Gamma-resorcylic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C(O)=CC=CC1O 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=CCMSLIB00013639894 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639894 SCANS=1 81.033493 2105.11499 81.040558 365.460297 91.01709 203.007401 107.012642 825.935974 107.018593 304.382904 109.029839 650.000427 137.023087 880.594421 END IONS BEGIN IONS TITLE=CCMSLIB00013639896 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=p-hydroxybenzoic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639896 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639896 SCANS=1 77.038429 1361.087036 93.033218 1006.208008 95.04866 965.38031 121.028687 490.690094 END IONS BEGIN IONS TITLE=CCMSLIB00013639898 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Vanillic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C(OC)=C1 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=CCMSLIB00013639898 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639898 SCANS=1 110.040298 160.471207 123.044273 487.601105 123.080719 258.105286 140.901825 208.532898 151.037521 406.878387 151.044739 186.893906 END IONS BEGIN IONS TITLE=CCMSLIB00013639899 PEPMASS=208.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Gallic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639899 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639899 SCANS=1 90.985016 3003.080078 90.992104 459.480103 118.980171 4160.555176 118.987442 804.420227 146.975861 4405.560059 146.983353 655.913574 162.969757 430.765106 164.985916 3972.778076 164.994644 917.755676 208.974991 2278.675049 208.988983 459.910706 END IONS BEGIN IONS TITLE=CCMSLIB00013639900 PEPMASS=165.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=p-coumaric_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639900 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639900 SCANS=1 102.943771 188.0 119.048714 1035.901001 121.02375 152.125 147.04248 535.035828 END IONS BEGIN IONS TITLE=CCMSLIB00013639902 PEPMASS=355.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639902 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639902 SCANS=1 135.044754 5920.583984 145.028809 12702.160156 163.039841 270622.5 163.048325 33088.320312 163.066177 12046.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013639903 PEPMASS=355.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639903 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639903 SCANS=1 89.038742 6188.057129 117.033905 15573.320312 135.04483 26977.109375 145.029266 42235.570312 145.037125 5696.566895 163.039795 177925.5 163.048309 23670.550781 163.069153 6706.282227 END IONS BEGIN IONS TITLE=CCMSLIB00013639904 PEPMASS=355.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639904 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639904 SCANS=1 89.039085 19576.759766 107.049751 5709.919922 117.033966 31530.210938 135.04483 44371.0 135.053009 6716.516113 145.029251 36787.53125 145.037445 5789.254883 163.039917 49542.640625 163.048218 7359.01123 END IONS BEGIN IONS TITLE=CCMSLIB00013639905 PEPMASS=355.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639905 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639905 SCANS=1 77.03907 7433.917969 77.045212 1134.279053 79.055031 5782.143066 79.061218 579.018921 83.049316 2982.237061 83.055687 675.091003 85.02816 529.495178 89.039093 46136.210938 89.045723 5432.34082 89.054901 1545.428955 89.061218 1394.062988 89.089584 431.904388 93.034897 592.062012 107.049889 8154.615234 107.056984 1535.031982 111.044685 952.837708 117.034134 38774.339844 117.041382 4770.160156 117.051666 1066.875 117.058517 1212.249023 117.081062 445.630615 135.044937 37165.960938 135.05307 5093.902832 135.068634 1246.286011 135.106827 565.694519 145.029022 15741.080078 145.037537 2260.147949 145.046997 482.089905 145.052811 493.515808 145.057571 429.002411 163.040314 14607.530273 163.048828 1680.432983 163.069534 400.147705 END IONS BEGIN IONS TITLE=CCMSLIB00013639906 PEPMASS=176.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Salicylic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=CC1O 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=CCMSLIB00013639906 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639906 SCANS=1 96.95887 170.25 105.071594 104.102303 132.996994 3560.750977 133.004089 573.510193 133.007111 435.675415 133.016785 133.469498 133.02298 141.337997 133.367126 157.183807 133.92186 146.675003 END IONS BEGIN IONS TITLE=CCMSLIB00013639907 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639907 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639907 SCANS=1 77.038536 801.00061 77.044182 254.875 84.959625 762.717529 85.026421 253.399994 95.049355 1308.400024 125.024132 569.818481 140.04718 2496.12207 140.056168 433.174591 END IONS BEGIN IONS TITLE=CCMSLIB00013639909 PEPMASS=156.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Succinic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CCC(=O)O INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639909 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639909 SCANS=1 100.951439 239.604996 110.975342 5601.25 110.983345 838.274414 110.991096 200.0 110.999687 232.128098 111.897522 151.066193 112.990601 183.796097 138.969208 299.605408 END IONS BEGIN IONS TITLE=CCMSLIB00013639911 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639911 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639911 SCANS=1 117.033485 23343.269531 117.041336 3210.25293 134.036667 4385.855957 145.028336 28113.830078 145.036438 4618.795898 149.059372 10127.94043 177.054581 10043.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013639912 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639912 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639912 SCANS=1 105.032799 1375.714966 106.041222 2579.781006 106.047516 633.851379 117.033539 10824.900391 117.039764 1346.235962 134.035614 6200.01709 134.044525 826.718872 145.028214 1932.284058 149.058975 3559.004883 149.064606 1008.270996 149.068756 490.859985 162.031097 587.043884 177.054047 510.56839 END IONS BEGIN IONS TITLE=CCMSLIB00013639913 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639913 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639913 SCANS=1 105.033524 627.281372 118.040321 291.308807 134.037659 483.805511 686.309631 305.019196 1133.140991 345.306793 END IONS BEGIN IONS TITLE=CCMSLIB00013639914 PEPMASS=218.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639914 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639914 SCANS=1 129.000534 1133.930054 144.995316 1609.245972 148.991425 1896.359009 156.995773 11079.599609 157.003754 2054.129883 172.990311 12198.790039 172.999374 2109.375977 175.006866 5466.481934 175.014633 1084.902954 200.986542 2561.238037 218.995987 3075.842041 END IONS BEGIN IONS TITLE=CCMSLIB00013639915 PEPMASS=218.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639915 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639915 SCANS=1 117.000954 883.353088 129.000473 1467.917969 130.979553 1217.093994 144.995529 4980.809082 145.004059 926.68042 148.990982 1616.791992 156.995956 3503.695068 157.002853 577.222412 171.986542 595.44928 172.990677 3618.700928 172.995667 900.947083 END IONS BEGIN IONS TITLE=CCMSLIB00013639916 PEPMASS=218.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid_40EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639916 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639916 SCANS=1 102.984497 830.629883 117.000229 950.964294 118.980637 1574.944946 129.000702 1004.15802 130.980316 1917.218018 144.995621 1869.925049 171.982986 1602.477051 172.991211 605.56897 END IONS BEGIN IONS TITLE=CCMSLIB00013639917 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_vanillate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639917 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639917 SCANS=1 93.033371 5701.138184 93.041519 879.683777 110.035889 1238.777954 125.059464 829.710083 151.039871 856.588684 END IONS BEGIN IONS TITLE=CCMSLIB00013639918 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_vanillate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639918 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639918 SCANS=1 77.03727 500.0 77.043884 203.544693 79.054131 341.030396 81.033714 463.884613 93.033134 825.003601 93.035599 496.001404 93.040634 215.0 95.048409 245.244995 108.021362 232.360306 109.027855 154.017899 110.037041 472.532806 123.04377 371.516296 123.049438 219.125 125.023094 322.009613 136.014557 177.5 136.01828 188.852295 151.039841 422.289307 END IONS BEGIN IONS TITLE=CCMSLIB00013639919 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639919 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639919 SCANS=1 77.038696 1518.697998 79.055557 959.266418 89.038887 14945.919922 89.045029 2063.535889 89.058075 405.095215 91.054825 639.414612 93.032387 802.492371 107.049133 2172.165039 117.033585 13668.160156 117.041451 1311.887939 117.051132 406.0 135.044113 10817.969727 135.052643 1490.555054 135.071732 409.760101 145.028244 4796.874023 145.034286 838.385986 163.039459 3548.478027 END IONS BEGIN IONS TITLE=CCMSLIB00013639920 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639920 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639920 SCANS=1 77.038696 1518.697998 79.055557 959.266418 89.038887 14945.919922 89.045029 2063.535889 89.058075 405.095215 91.054825 639.414612 93.032387 802.492371 107.049133 2172.165039 107.055138 316.191101 117.033585 13668.160156 117.041451 1311.887939 117.051132 406.0 117.059341 376.234589 135.044113 10817.969727 135.052643 1490.555054 135.064041 328.211914 135.071732 409.760101 145.018082 319.125 145.028244 4796.874023 145.034286 838.385986 160.969513 311.003204 163.039459 3548.478027 916.640259 337.449097 END IONS BEGIN IONS TITLE=CCMSLIB00013639921 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639921 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639921 SCANS=1 77.039207 5034.708984 77.045128 892.869202 79.054138 1859.81897 89.038971 25047.240234 89.045433 3399.291016 89.057953 696.513916 107.048637 655.307312 117.033615 4119.668945 117.041824 691.50293 135.045303 1779.625977 145.027512 505.102112 END IONS BEGIN IONS TITLE=CCMSLIB00013639922 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639922 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639922 SCANS=1 72.959114 344.25 77.038841 3979.084961 77.044525 602.029907 79.054993 1303.120972 89.038811 20465.550781 89.045471 3210.4729 89.059235 684.052124 89.063469 320.173889 117.033737 421.680603 END IONS BEGIN IONS TITLE=CCMSLIB00013639923 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_protocatechuate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 INCHIAUX=KBPUBCVJHFXPOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639923 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639923 SCANS=1 103.064919 215.053604 109.038307 389.1427 109.045799 121.892899 111.055687 1303.916992 111.062859 364.559998 137.034073 1075.69104 137.037445 522.571899 137.045074 127.023903 155.046844 130.875 END IONS BEGIN IONS TITLE=CCMSLIB00013639924 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_protocatechuate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 INCHIAUX=KBPUBCVJHFXPOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639924 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639924 SCANS=1 109.039406 534.083313 137.035263 240.127304 1611.630371 246.962006 END IONS BEGIN IONS TITLE=CCMSLIB00013639925 PEPMASS=223.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639925 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639925 SCANS=1 78.046082 588.160706 89.038544 2327.417969 117.03344 6642.10791 117.039421 1099.848022 117.042221 831.156982 134.03772 529.375 145.028442 4018.758057 149.06012 1943.688965 177.053711 765.425598 END IONS BEGIN IONS TITLE=CCMSLIB00013639926 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639926 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639926 SCANS=1 77.038887 11935.669922 78.046867 23701.150391 89.039116 140808.5 89.045502 17745.560547 91.054718 7134.208984 105.034271 6141.469238 106.041679 13913.419922 117.034225 52924.949219 117.041771 7553.354004 134.037003 20993.220703 149.060272 8668.324219 END IONS BEGIN IONS TITLE=CCMSLIB00013639927 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639927 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639927 SCANS=1 77.038933 26757.050781 78.046707 48305.199219 78.052666 5853.963867 89.038895 160657.40625 89.045532 20100.550781 91.054642 9006.606445 105.033859 13539.530273 106.04171 10711.919922 117.033844 12231.0 134.03656 16156.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013639928 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Ethyl_gallate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639928 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639928 SCANS=1 143.855469 121.0 199.076752 227.244995 199.083374 134.024994 END IONS BEGIN IONS TITLE=CCMSLIB00013639929 PEPMASS=162.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tryptophol_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639929 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639929 SCANS=1 115.052574 6962.912109 117.068939 17721.199219 127.05262 10233.719727 143.07164 15993.459961 144.079651 122146.398438 144.087784 17509.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013639930 PEPMASS=162.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tryptophol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639930 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639930 SCANS=1 77.037941 7225.582031 77.043877 1216.467041 89.037651 1313.884033 89.042931 416.560089 90.04567 2557.5271 90.053131 404.149292 91.053291 16528.910156 91.059738 2128.168945 91.068497 534.334473 91.0755 619.001282 101.037361 1852.631958 102.045395 585.125 103.053177 2478.649902 104.04776 1218.853027 115.053223 43140.148438 115.060112 3987.073975 115.075142 800.037415 116.048454 3472.98291 116.060829 3746.698975 116.06797 517.982483 117.068932 26502.839844 117.07695 3886.461914 117.084267 867.152283 117.094078 432.21991 126.046158 464.215393 127.053589 18998.980469 127.061058 4412.419922 127.070976 583.52887 127.078972 734.025024 128.048523 4018.939941 128.062485 732.521484 130.064301 19488.330078 130.072617 2561.743896 130.083282 644.367371 130.090378 713.164795 142.064316 2751.677979 142.072876 471.57431 143.072037 39684.828125 143.079971 6625.083008 143.091614 1432.176025 143.099731 1437.312012 143.135956 471.605194 144.080048 30547.949219 144.088211 5198.793945 144.099625 1197.646973 144.108414 1229.880981 END IONS BEGIN IONS TITLE=CCMSLIB00013639931 PEPMASS=162.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tryptophol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639931 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639931 SCANS=1 77.037689 20423.929688 89.037346 9028.179688 90.045433 9993.802734 91.053276 28306.189453 115.053139 34107.96875 116.060829 5516.23877 117.056229 21839.5 117.068466 7226.931152 127.053474 8113.61084 130.06424 29212.509766 143.072037 19420.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013639932 PEPMASS=162.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tryptophol_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639932 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639932 SCANS=1 77.037315 20061.679688 89.037231 16949.039062 90.044868 13026.620117 91.053146 15514.419922 103.052612 5961.495117 115.052849 26292.109375 117.055595 9645.242188 130.064148 17838.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013639933 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tryptophan_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639933 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639933 SCANS=1 118.065994 470.604187 146.060745 346.468811 172.860748 269.728485 188.068436 569.591919 END IONS BEGIN IONS TITLE=CCMSLIB00013639934 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013639934 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639934 SCANS=1 81.034157 1031.828003 93.033272 917.769226 95.013649 473.213104 95.049927 572.533875 109.028641 1061.837036 111.008888 1728.152954 121.029922 1507.741943 135.045746 806.987183 137.024414 4756.713867 137.032623 742.567871 149.024261 1042.365967 153.019592 10799.429688 153.02803 1183.182007 153.048172 458.352905 163.040833 1777.001953 165.019318 7254.562988 165.0271 1214.859985 173.059753 599.730591 177.018234 516.275208 179.034546 552.185608 183.045197 939.404907 187.039093 422.382385 191.034821 524.258179 195.027008 600.53833 195.032257 488.263 201.056442 3880.97998 201.064301 748.343811 205.050964 646.470276 211.037582 463.781311 217.049606 428.717285 219.03125 462.332489 219.065842 714.472717 229.050522 10115.019531 229.062103 1474.098999 232.036911 694.027283 239.03508 669.349487 245.043808 432.480804 247.06163 1768.942017 257.045135 5912.544922 257.057159 864.031677 274.046356 1265.301025 274.052002 529.86908 285.039307 3061.018066 285.051117 706.112427 303.051117 22397.269531 303.065216 3537.289062 303.079346 934.995728 303.092468 661.880981 END IONS BEGIN IONS TITLE=CCMSLIB00013639935 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013639935 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639935 SCANS=1 77.039803 5720.724121 81.034828 14152.700195 93.035126 7199.179199 95.050797 9825.606445 109.029747 16820.439453 111.00901 9874.962891 115.055916 5645.693848 117.071747 6791.395996 121.030144 15799.110352 123.045387 8122.310059 127.055481 9793.666016 131.050018 5631.069824 135.045883 6126.483887 137.024841 48503.980469 137.032913 7902.419922 145.066254 8081.067871 153.019897 93161.101562 153.028244 11901.919922 155.05069 26311.689453 161.06131 5756.778809 163.040314 8028.298828 165.019806 17564.380859 173.061676 20495.289062 183.045853 17494.560547 187.040558 11102.129883 201.056274 30808.009766 211.0401 6165.979004 228.043686 6406.374023 229.051315 51638.910156 229.062042 8676.84668 257.04599 16711.150391 285.040222 6409.984863 303.051056 16059.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013639936 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013639936 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639936 SCANS=1 77.040016 13537.929688 81.03492 16841.539062 109.029884 18422.330078 121.030075 12818.240234 127.055664 18490.699219 137.024979 21949.509766 153.019623 50018.609375 155.050873 24488.779297 173.06163 11329.129883 229.051117 13170.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013639937 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639937 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639937 SCANS=1 71.048973 9900.296875 85.028481 17102.279297 129.054871 11852.299805 303.051025 182099.40625 303.062164 25741.960938 303.086609 8697.813477 465.106201 6005.346191 END IONS BEGIN IONS TITLE=CCMSLIB00013639938 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639938 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639938 SCANS=1 71.048866 35618.191406 71.054802 4582.027832 71.062599 1264.69397 71.068817 1074.029053 73.028435 902.737183 75.043533 2102.939941 81.03434 435.375 83.048447 809.681824 85.028282 45711.460938 85.034531 5543.022949 85.04258 1500.942993 85.049782 1746.769043 85.077332 417.267395 87.043747 1368.296997 91.038551 854.1875 97.028618 2716.710938 99.043762 614.09137 111.044266 1707.295044 127.038162 3980.75293 127.04583 721.530029 129.05452 18618.25 129.062515 2793.072998 129.071198 538.6875 129.080154 593.920898 145.050247 3855.514893 145.058212 649.92511 147.064926 1450.840942 169.049805 762.418579 201.053482 411.778198 257.044373 420.125 303.031067 620.36908 303.050537 333988.6875 303.061615 40664.238281 303.090149 17854.619141 303.287415 459.261688 303.453461 461.497711 303.464966 451.552185 303.498871 413.222809 303.611237 429.753815 303.817322 502.778412 303.823975 403.248199 304.081757 641.189819 345.062439 933.579285 369.064117 559.28009 413.081543 433.799988 421.072266 407.338013 447.094025 495.0383 465.104767 1108.692993 END IONS BEGIN IONS TITLE=CCMSLIB00013639939 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639939 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639939 SCANS=1 71.049065 70923.117188 71.055023 9383.165039 85.028191 89485.632812 85.034584 11334.330078 97.02816 7130.169922 129.05423 11899.80957 303.050385 453597.90625 303.061371 47266.628906 303.090149 21831.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013639940 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639940 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639940 SCANS=1 71.048988 88460.390625 71.055016 10863.839844 85.028351 101351.5 85.034554 13900.219727 97.028175 8542.831055 137.023254 5397.09082 153.01828 6977.518066 165.018738 5076.782227 229.049347 6253.348145 257.045715 5417.466797 303.050781 447216.90625 303.061615 45942.421875 303.090363 23117.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013639941 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639941 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639941 SCANS=1 77.038918 766.720215 79.053802 1008.786987 91.054268 14756.719727 91.061455 2341.355957 91.068985 409.529694 91.076645 665.563171 95.04789 892.77887 105.034088 653.120789 107.049255 29625.130859 107.056213 3398.795898 107.065048 809.508972 107.072754 1063.203003 109.027969 1537.194946 111.044266 1662.003052 119.049049 11128.55957 119.056213 1530.884033 119.073532 485.202515 120.056366 2858.312988 121.028038 2232.437988 123.044327 1828.573975 131.048859 643.86853 135.043915 18995.119141 135.051559 2565.033936 135.067535 600.253906 136.052155 3633.695068 136.06041 472.164795 141.069229 658.18219 145.064255 2905.538086 153.070938 1252.357056 155.085526 3008.289062 155.093994 659.885071 159.080154 1038.130981 161.057541 517.136902 165.069565 8785.853516 165.07959 1230.686035 169.063354 697.928223 171.043991 796.086426 172.046875 480.333313 183.079575 4635.526855 183.089355 727.046326 187.075058 785.906982 193.065613 2132.835938 210.06604 467.080292 211.075485 2539.440918 212.079742 950.309021 229.086319 4885.490234 229.096619 672.039001 END IONS BEGIN IONS TITLE=CCMSLIB00013639942 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639942 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639942 SCANS=1 91.054176 16414.949219 107.048927 28823.599609 165.070099 12879.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639943 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639943 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639943 SCANS=1 77.038704 12173.790039 79.053619 5014.297852 91.054314 14033.259766 107.04892 19883.669922 165.070206 9195.924805 END IONS BEGIN IONS TITLE=CCMSLIB00013639944 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639944 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639944 SCANS=1 77.038467 16350.969727 91.054062 10057.459961 107.048874 5716.616211 115.05368 5979.319824 165.069672 5747.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013639945 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639945 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639945 SCANS=1 85.028358 11164.650391 135.043747 9509.375977 229.085983 83668.226562 229.095718 12462.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013639946 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639946 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639946 SCANS=1 81.032997 655.099426 85.02684 2548.23291 87.043541 516.937683 91.05381 4644.366211 91.061089 505.502991 97.028236 555.320801 107.048386 15543.419922 107.056297 2662.457031 107.066109 488.93631 107.072426 678.87677 109.027786 1240.525024 111.04277 1130.025024 119.048485 3654.331055 120.056412 1595.875977 121.027649 1277.744019 123.044029 724.000671 135.043396 9247.435547 135.051437 2032.411987 135.069931 423.342499 136.050903 2947.156982 141.06842 769.760071 145.065094 885.042725 159.083176 494.041687 165.069061 2158.416016 183.080032 1690.228027 187.076065 547.875 193.064362 841.072083 195.079147 436.408203 201.092621 508.5625 211.075089 1242.56604 229.085495 4689.775879 229.097 705.703186 END IONS BEGIN IONS TITLE=CCMSLIB00013639947 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639947 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639947 SCANS=1 91.05381 4644.366211 107.048386 15543.419922 135.043396 9247.435547 229.085495 4689.775879 END IONS BEGIN IONS TITLE=CCMSLIB00013639948 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639948 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639948 SCANS=1 91.054489 3855.335938 107.049164 12802.160156 165.070847 4449.345215 END IONS BEGIN IONS TITLE=CCMSLIB00013639949 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=HSTZMXCBWJGKHG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639949 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639949 SCANS=1 108.088722 105.75 229.087601 157.008301 391.102264 170.889008 391.195007 171.111099 391.205078 375.601501 END IONS BEGIN IONS TITLE=CCMSLIB00013639950 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=HSTZMXCBWJGKHG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639950 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639950 SCANS=1 107.046928 57.799999 119.048935 141.75 213.078461 283.761414 213.090927 64.0625 228.078705 129.363602 229.088638 105.333298 229.607285 62.240379 265.090424 203.038803 282.791199 50.25 282.850372 40.0 291.680206 68.102272 326.900818 76.0 391.235291 71.008331 391.245697 66.102272 END IONS BEGIN IONS TITLE=CCMSLIB00013639951 PEPMASS=245.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639951 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639951 SCANS=1 77.038628 676.813782 79.053879 428.194092 107.048492 13768.639648 107.055397 2152.219971 107.064308 459.122894 107.072563 456.009796 109.027138 1458.810059 111.043594 1072.746948 117.033249 581.002197 121.026649 636.306885 123.043556 1179.839966 128.061081 441.687897 129.067642 513.967407 134.035965 605.986877 135.043259 7797.008789 135.051804 1127.27002 135.070236 411.854706 136.051239 2019.141968 136.05867 493.370605 137.058411 537.609985 152.060471 518.1875 153.068588 1552.512939 156.057053 402.222198 157.064041 2875.449951 157.07428 523.801575 159.080292 503.444885 161.060867 478.058014 181.06398 3620.585938 181.072906 908.370422 199.074356 7096.443848 199.084763 836.526917 203.069275 400.619385 209.058044 1530.126953 227.069763 2001.615967 227.079315 626.73053 245.07962 2894.209961 245.091187 582.886719 END IONS BEGIN IONS TITLE=CCMSLIB00013639952 PEPMASS=245.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639952 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639952 SCANS=1 77.037743 2776.221924 107.048378 9386.242188 136.051147 2403.349121 152.060181 2372.531982 153.06897 4537.38916 181.063461 3753.184082 199.074844 2583.589111 END IONS BEGIN IONS TITLE=CCMSLIB00013639953 PEPMASS=245.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639953 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639953 SCANS=1 77.038437 3627.375977 107.048409 4247.487793 128.061615 3006.669922 152.061859 7368.873047 153.068771 3144.284912 181.064163 3247.769043 END IONS BEGIN IONS TITLE=CCMSLIB00013639954 PEPMASS=245.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639954 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639954 SCANS=1 77.037903 5511.460938 128.061066 2348.113037 152.061646 4032.808105 END IONS BEGIN IONS TITLE=CCMSLIB00013639955 PEPMASS=455.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Viniferin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639955 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639955 SCANS=1 77.038544 1041.75 107.049843 63648.738281 107.056854 8827.652344 107.067245 1990.776001 107.074242 2200.350098 119.049774 2409.530029 121.028694 1515.166016 121.064949 1293.317993 123.044701 2138.049072 133.02951 1107.345947 135.045212 726.042786 137.024216 2140.602051 147.043564 777.147217 157.066071 409.399994 181.065292 668.705322 181.070084 416.474091 197.059753 1114.688965 199.076691 24853.910156 199.086121 3844.447998 199.099289 971.191528 199.109039 973.81842 209.063385 508.020508 211.075104 1163.234985 213.055969 425.373993 215.071503 55672.078125 215.081635 9323.931641 215.095642 1789.805054 215.105713 2339.310059 215.137054 521.197388 215.148819 509.044006 221.060303 457.565186 223.077606 1353.769043 225.056046 1740.777954 226.063782 567.552185 227.071457 14301.709961 227.08197 2283.998047 227.093445 509.793396 227.105331 506.041687 228.082672 920.46283 229.086594 1343.699951 229.094711 614.820129 235.077332 419.603302 238.064789 400.297913 239.071457 8840.126953 239.083267 1199.102051 241.049652 1133.332031 241.052902 1172.072998 241.084671 809.25238 241.089035 1003.375977 242.055008 463.645203 243.067047 894.02417 251.07132 4538.351074 251.080704 775.764526 253.082703 402.913696 255.066879 10058.820312 255.07933 1266.895996 257.081879 554.522522 267.067169 2862.070068 273.092285 1229.524048 275.109741 430.015686 277.086517 1119.865967 289.087189 1061.732056 291.102936 1322.401001 301.0849 813.296875 303.100647 570.361694 303.104584 531.96582 313.086487 613.905212 315.104065 1643.222046 315.115967 448.4953 317.083008 2325.678955 317.094666 629.00061 317.12265 721.17749 321.115356 521.18103 325.087799 968.088684 329.082977 1713.438965 330.08844 1234.744019 331.098358 3295.970947 331.110535 604.156372 332.106262 11111.839844 332.119141 1840.526001 333.117737 1186.334961 333.12561 792.382202 335.091614 644.036804 343.098511 13241.379883 343.111725 2038.291992 343.130371 453.923096 343.141907 436.131592 345.114166 6030.12793 345.125244 1076.334961 347.093201 1932.261963 347.101379 536.130371 348.100677 4125.270996 348.115204 943.190979 349.109344 34910.890625 349.121613 5507.78418 349.139893 1228.281006 349.153198 1887.004028 349.194702 408.528107 349.205811 436.39859 361.109497 25517.289062 361.146576 948.828308 362.115295 930.071289 391.137115 787.740784 398.11377 446.455688 409.14447 1000.929993 419.131683 1193.253052 437.141113 8363.958984 437.158142 1280.103027 455.151703 40200.359375 455.167267 8741.510742 455.194397 1588.521973 455.26239 464.011414 END IONS BEGIN IONS TITLE=CCMSLIB00013639956 PEPMASS=455.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Viniferin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639956 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639956 SCANS=1 107.049545 69235.632812 107.056793 9598.761719 197.060883 5019.978027 199.07605 17848.890625 215.070847 37145.691406 215.081253 5890.62207 227.07074 15272.69043 239.071091 18998.630859 255.066391 6258.60498 332.10495 6758.388184 343.097473 8186.549805 349.108063 5477.891113 END IONS BEGIN IONS TITLE=CCMSLIB00013639957 PEPMASS=455.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Viniferin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639957 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639957 SCANS=1 107.049255 49390.128906 107.056473 7088.830078 181.064758 5628.458008 197.060547 7134.942871 199.075592 11801.269531 215.070496 12910.669922 239.070877 9118.739258 END IONS BEGIN IONS TITLE=CCMSLIB00013639958 PEPMASS=455.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Viniferin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639958 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639958 SCANS=1 107.049545 43976.769531 107.057007 5775.069824 181.065384 6892.916016 197.060883 5590.833984 199.076004 7174.445801 239.071381 5636.306152 END IONS BEGIN IONS TITLE=CCMSLIB00013639959 PEPMASS=407.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Astringin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639959 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639959 SCANS=1 135.044617 3829.399902 245.080978 26678.5 245.091034 4081.503906 END IONS BEGIN IONS TITLE=CCMSLIB00013639960 PEPMASS=407.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Astringin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639960 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639960 SCANS=1 100.074806 276.75 107.049583 1020.29303 109.030655 289.022705 117.032593 333.799988 123.04274 284.877014 123.047112 290.048889 135.043762 2471.75 135.054413 253.454498 136.052414 674.446716 161.059402 1088.255981 181.063293 690.47113 199.074371 1542.118042 199.082123 257.375 209.060959 487.597687 227.070267 816.923279 227.080261 325.840515 242.0616 233.015594 245.080795 2933.812012 245.088333 577.115723 245.093521 289.467194 265.090363 230.347198 307.097656 223.446198 END IONS BEGIN IONS TITLE=CCMSLIB00013639961 PEPMASS=407.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=E-Astringin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639961 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639961 SCANS=1 107.048386 1538.795044 109.026581 323.036285 121.028938 455.024994 123.041801 369.4953 123.045189 336.587189 129.069458 569.710815 134.034286 317.006012 135.042374 991.294373 136.051041 682.776917 153.066574 339.490387 157.064026 300.028809 181.06601 906.573486 199.075272 435.894409 END IONS BEGIN IONS TITLE=CCMSLIB00013639962 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-Amino-adipic_acid_(DL-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CCCC(N)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639962 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639962 SCANS=1 70.065598 2182.416016 70.071159 249.166702 98.060318 8036.5 98.067093 657.804321 98.07605 379.223206 98.081413 275.314301 98.084435 209.076202 116.071236 509.209991 116.076149 223.556793 144.064514 261.444611 END IONS BEGIN IONS TITLE=CCMSLIB00013639964 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Aminobenzoic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639964 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639964 SCANS=1 75.02552 24957.25 75.031578 2692.986084 75.046188 724.555786 77.041245 725918.6875 77.047447 59786.640625 77.061852 34304.851562 92.052345 92525.078125 92.059219 11399.219727 93.036209 47072.320312 93.043022 6179.796875 93.060143 201053.703125 93.066956 26469.300781 93.080673 8024.376953 94.067955 352933.0 94.074638 39964.21875 94.090584 14125.129883 103.020653 26209.640625 103.02784 3430.104004 103.037895 934.653381 103.044685 783.11908 120.047531 96188.632812 120.055244 13190.830078 120.073143 3092.344971 121.031517 110298.203125 121.03933 14516.0 137.050186 4186.787109 137.056549 839.735718 138.058228 324378.90625 138.066193 39954.148438 138.08551 13963.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013639965 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Aminobenzoic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639965 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639965 SCANS=1 75.02536 110235.0 75.031387 13939.240234 77.041031 469836.3125 77.046989 48564.378906 77.061592 20895.75 92.051994 58361.019531 92.059097 10156.44043 93.036003 15757.780273 93.059875 173893.203125 93.06636 22178.429688 93.079514 6480.021973 94.067711 40730.878906 94.07457 5075.355957 103.020493 15992.839844 120.04702 18755.130859 121.031174 14247.870117 138.057632 10714.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013639966 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Aminobenzoic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639966 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639966 SCANS=1 74.017891 13657.230469 75.025612 154094.59375 75.031921 18695.800781 77.041275 172094.296875 77.047653 21026.830078 92.052368 31476.439453 93.060249 80181.40625 93.067116 11620.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013639967 PEPMASS=184.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-Oxopentanedioic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(=O)CCC(=O)O INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639967 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639967 SCANS=1 94.979767 1525.261963 94.985756 309.900208 96.993988 167.041702 98.937241 165.0 110.974709 1125.264038 110.981483 202.064301 114.937393 186.5 122.975487 1487.217041 122.983131 290.776398 138.969986 179.75 140.984787 243.816696 156.888565 159.020798 END IONS BEGIN IONS TITLE=CCMSLIB00013639969 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Arginine_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(CCNC(=N)N)[C@@H](C(O)=O)N INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639969 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639969 SCANS=1 70.044327 405.066498 70.051323 405.504303 70.062622 62173.570312 70.069244 164786.703125 70.076393 37476.539062 70.084473 37769.078125 70.101791 7563.661133 70.109528 11564.280273 70.118553 8073.851074 70.127151 6122.193848 70.197235 594.908081 70.268486 695.469788 70.281456 552.892578 70.28875 420.382111 70.295418 581.363098 70.341125 425.801208 70.372765 500.671814 70.389229 403.377289 70.403412 447.146088 70.412819 433.558197 70.442863 406.717499 70.531273 431.255493 70.542747 435.435394 70.5504 646.348572 70.741829 455.939697 71.048988 19776.769531 71.054443 3133.306885 72.080475 37761.671875 72.08651 5210.713867 72.097778 1107.297974 73.062141 2277.729004 73.06636 784.69458 74.023743 2021.160034 74.02948 452.367401 87.093002 597.878418 88.075577 8352.28418 88.082169 1189.734985 95.059723 1197.833984 97.075531 7155.058105 97.082573 1051.036011 98.059906 5849.158203 98.067505 878.47998 99.043938 1087.699951 112.0867 17890.160156 112.094048 2270.587891 112.102646 400.297913 112.106636 616.612488 112.111565 792.308716 113.071312 1634.130005 114.102112 3327.01001 114.110191 500.546906 115.086327 2840.381104 115.093842 432.5625 116.07045 88606.023438 116.077835 12557.669922 116.09269 3040.145996 130.097244 67914.078125 130.10466 9622.727539 130.120255 2181.978027 133.09816 598.229004 140.081299 448.471985 141.065887 1749.55603 157.108948 679.629028 158.091904 12409.580078 158.101074 1727.94397 158.112198 658.0 158.120117 533.891418 175.118851 14572.209961 175.128494 2571.044922 175.145218 550.984192 END IONS BEGIN IONS TITLE=CCMSLIB00013639970 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Arginine_(L-)_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(CCNC(=N)N)[C@@H](C(O)=O)N INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639970 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639970 SCANS=1 70.063278 105631.5 70.069885 162718.0 70.076775 39084.980469 70.085052 42042.960938 70.102089 7423.720215 70.109947 11771.740234 70.118935 7721.833984 70.127556 5558.970215 71.049324 29516.060547 72.080925 21171.699219 98.060524 6203.895996 130.09816 7775.219238 END IONS BEGIN IONS TITLE=CCMSLIB00013639971 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Arginine_(L-)_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(CCNC(=N)N)[C@@H](C(O)=O)N INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639971 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639971 SCANS=1 70.063271 90098.703125 70.068222 114273.898438 70.070763 58829.121094 70.076996 23862.060547 70.084892 26833.919922 70.10199 6009.018066 70.109955 7632.244141 71.049339 13244.219727 72.080795 7060.573242 END IONS BEGIN IONS TITLE=CCMSLIB00013639973 PEPMASS=215.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Citric_acid_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639973 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639973 SCANS=1 71.940697 112.125 72.937622 254.570602 84.959961 320.148193 96.921768 143.570602 96.929199 113.8526 100.947105 302.33609 112.956947 114.454498 140.916275 368.026215 140.919998 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639976 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Glutamic_acid_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CCC(O)=O)(C(O)=O)N INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639976 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639976 SCANS=1 84.044853 338.765594 86.299797 122.625 105.921585 247.942307 130.908585 137.321396 END IONS BEGIN IONS TITLE=CCMSLIB00013639978 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Histidine_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CN=CN1 INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639978 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639978 SCANS=1 83.059517 6866.054199 93.044373 3222.553955 110.070656 18935.919922 110.077927 3430.333008 END IONS BEGIN IONS TITLE=CCMSLIB00013639979 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Histidine_(L-)_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CN=CN1 INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639979 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639979 SCANS=1 81.044388 2071.580078 82.051552 2551.208008 82.057404 633.219299 83.060135 6568.52002 83.065605 1320.630005 93.044357 4537.138184 93.051979 497.879303 95.060165 611.270081 110.070877 2807.01001 110.078796 542.906616 END IONS BEGIN IONS TITLE=CCMSLIB00013639980 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Histidine_(L-)_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CN=CN1 INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639980 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639980 SCANS=1 81.044556 1653.420044 82.05159 1595.662964 83.05983 2199.803955 END IONS BEGIN IONS TITLE=CCMSLIB00013639983 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Leucine_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(C)C)(C(O)=O)N INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639983 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639983 SCANS=1 86.096481 14266.5 86.103554 1750.406982 86.112473 409.330902 END IONS BEGIN IONS TITLE=CCMSLIB00013639986 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Lysine_hydrate_(L-)_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CCCCN)(C(O)=O)N INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639986 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639986 SCANS=1 70.065262 454.760986 74.024101 497.100403 84.080826 25285.359375 84.087181 2952.485107 84.095894 706.770081 84.102158 790.628174 END IONS BEGIN IONS TITLE=CCMSLIB00013639989 PEPMASS=172.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Malic_acid_(L(-))_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(O)=O)(C(O)=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639989 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639989 SCANS=1 82.979752 1748.53894 82.987175 327.264496 110.974922 203.100006 112.952599 312.368896 124.009315 236.375 END IONS BEGIN IONS TITLE=CCMSLIB00013639990 PEPMASS=150.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Methionine_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(O)=O)(CCSC)N INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639990 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639990 SCANS=1 102.054993 350.817596 104.052971 286.286407 133.033646 588.941406 149.906052 241.008301 END IONS BEGIN IONS TITLE=CCMSLIB00013639991 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Nicotinic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=NC=CC1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639991 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639991 SCANS=1 72.044174 819.15979 78.034248 700564.1875 78.040253 63288.949219 78.054916 33335.570312 78.192215 757.029724 79.042068 93407.59375 79.048325 13279.169922 79.062904 3406.48291 80.049904 607547.6875 80.055832 61936.648438 80.070869 29895.630859 80.221573 730.200317 94.028961 4347.771973 96.043968 1668.53894 106.029221 15453.160156 106.036354 2260.576904 122.023758 5231.361816 122.0327 734.078796 124.039894 67350.226562 124.047546 9040.704102 124.062798 2516.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013639993 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639993 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639993 SCANS=1 70.028908 5609.85498 70.034348 676.012573 72.044075 12315.959961 72.049713 1430.437988 72.063286 402.25 73.027779 2314.571045 73.031967 643.443787 73.064568 580.736816 74.023529 1418.850952 74.027771 411.100098 83.0495 443.183411 85.064926 9593.790039 85.072281 797.961975 86.096062 1073.009033 86.099617 538.33429 87.080528 1132.019043 90.055138 38491.921875 90.061554 4770.272949 90.070587 1022.780029 90.077034 1378.333008 95.049194 2981.125 95.056694 565.686584 96.08033 1721.850952 98.02388 14552.110352 98.030975 1528.416016 98.040413 459.862091 98.047577 546.581482 100.038803 1130.010986 103.075294 3260.346924 113.060196 2021.470947 114.092041 428.602509 116.034195 3353.788086 116.041779 467.894989 124.075989 12453.910156 124.08358 1466.430054 124.093056 497.225006 124.101707 611.361572 128.03447 402.803711 131.070572 1398.728027 142.086838 4739.24707 142.0952 915.495605 160.097214 1303.781006 166.087402 1447.175049 174.113586 432.298004 184.097122 4546.750977 184.10791 678.531372 202.108032 4665.710938 202.118118 795.452271 220.118256 1015.307983 END IONS BEGIN IONS TITLE=CCMSLIB00013639994 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-)_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639994 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639994 SCANS=1 70.028748 20834.820312 72.044327 14191.620117 85.064766 5226.644043 90.054787 15457.040039 98.023499 19378.480469 124.075958 10043.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013639995 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-)_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639995 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639995 SCANS=1 70.028389 31552.919922 72.044037 6105.056152 95.048744 5299.649902 END IONS BEGIN IONS TITLE=CCMSLIB00013639997 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639997 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639997 SCANS=1 77.038216 5497.564941 79.054268 7572.403809 93.070137 11876.259766 103.054474 38168.589844 103.061714 5545.09082 107.049728 5455.949219 120.081093 179163.0 120.088524 21314.669922 120.103897 7273.237793 END IONS BEGIN IONS TITLE=CCMSLIB00013639998 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-)_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639998 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639998 SCANS=1 74.023911 587.991699 77.038628 35772.261719 77.044685 5404.217773 77.057159 1205.697998 77.085793 480.852814 79.054298 13821.69043 79.060753 2031.116943 79.068512 445.888885 79.07518 595.04248 80.048302 936.852783 91.05426 17563.880859 91.060555 2257.575928 91.069633 544.463074 91.076035 542.704224 93.057037 904.135315 93.063736 758.548828 93.070267 14724.110352 93.077461 1384.642944 93.092728 537.637085 102.047134 829.260376 103.054321 99917.953125 103.061386 13534.009766 103.078156 3698.204102 105.070328 710.044006 107.049561 907.675903 118.065323 1729.883057 119.073334 2199.312988 120.080978 63494.921875 120.088623 8549.443359 120.103592 2042.248047 120.139183 448.625885 END IONS BEGIN IONS TITLE=CCMSLIB00013639999 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-)_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639999 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013639999 SCANS=1 77.03849 80168.25 77.04451 11327.669922 79.054123 9849.230469 91.054123 19142.259766 103.054192 50495.410156 103.061447 7092.124023 120.080879 8206.93457 END IONS BEGIN IONS TITLE=CCMSLIB00013640000 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-)_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640000 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640000 SCANS=1 77.038734 87819.226562 77.044846 12473.469727 91.05452 19140.519531 103.054611 17177.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013640001 PEPMASS=116.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Proline_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640001 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640001 SCANS=1 70.0625 74107.789062 70.065849 149117.90625 70.069916 32024.369141 70.083862 11515.759766 70.253494 439.572113 116.068962 4554.966797 116.076302 461.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013640002 PEPMASS=116.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Proline_(L-)_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640002 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640002 SCANS=1 70.064156 148764.90625 70.069855 18632.439453 70.083443 5927.196777 END IONS BEGIN IONS TITLE=CCMSLIB00013640003 PEPMASS=205.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Sorbitol_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CO)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640003 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640003 SCANS=1 82.998413 771.838806 83.003395 262.914093 95.005844 329.485291 101.007454 432.519989 113.008942 430.680511 139.023865 532.573425 205.067871 1164.574951 END IONS BEGIN IONS TITLE=CCMSLIB00013640005 PEPMASS=205.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Sorbitol_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CO)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640005 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640005 SCANS=1 79.002739 216.445007 82.997795 466.820892 98.016441 250.875 END IONS BEGIN IONS TITLE=CCMSLIB00013640006 PEPMASS=188.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tartaric_acid_(L+)_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@H](C(O)=O)O)(C(O)=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 INCHIAUX=FEWJPZIEWOKRBE-JCYAYHJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640006 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640006 SCANS=1 70.980865 130.0625 80.949211 147.125 86.974655 642.440674 86.982216 115.001297 90.959106 250.399994 95.92923 292.16449 98.975723 137.892899 108.959221 350.460388 114.969795 495.34259 END IONS BEGIN IONS TITLE=CCMSLIB00013640008 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Thiabendazole_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640008 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640008 SCANS=1 92.049507 12853.950195 131.060471 30978.699219 175.032806 230566.0 175.041351 33149.261719 175.059784 10421.889648 202.043854 912984.8125 202.053604 54964.230469 202.063934 59413.941406 202.076797 51025.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013640009 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Thiabendazole_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640009 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640009 SCANS=1 92.049217 110410.398438 92.056061 15555.769531 104.049057 12134.400391 131.060379 325522.59375 131.068237 41406.929688 131.087036 13974.169922 134.00589 10377.169922 143.060303 38946.339844 158.071274 31303.050781 170.071365 14849.459961 175.032562 820640.875 175.041534 64209.640625 175.063232 42066.519531 202.043457 457475.3125 202.052704 52077.589844 202.072144 22036.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013640010 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Thiabendazole_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640010 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640010 SCANS=1 74.005524 936.497314 77.03833 26405.980469 77.043671 3572.791992 77.055824 724.976196 83.99044 2814.701904 90.033562 10693.040039 90.039902 1834.504028 90.046982 796.628784 91.04158 2870.568115 92.049286 214828.703125 92.055946 30247.880859 92.069496 7821.417969 102.033752 9372.751953 102.039757 976.339294 103.041641 2572.914062 104.049217 93862.828125 104.056183 12278.990234 104.073212 3064.541016 106.994972 3668.850098 111.000946 3976.586914 111.007439 870.751526 115.041428 1127.011963 116.049301 5426.473145 116.056885 812.000916 117.057961 2033.772949 118.052544 23398.0 118.059235 3500.36792 118.077911 737.064514 119.059959 3533.743896 121.010651 1333.985962 122.004013 810.207092 129.044937 8925.560547 129.052307 1514.251953 130.052612 2103.144043 131.06041 702971.1875 131.068161 65023.5 131.087158 34302.191406 132.072922 980.151123 132.999512 845.838806 134.005829 33704.949219 134.013794 5621.37207 134.029343 1251.689941 134.070602 709.494385 141.043686 716.631775 142.052429 10968.049805 142.060089 1636.879028 143.060425 68506.382812 143.068085 11069.530273 143.08461 2419.457031 148.021149 3966.572998 148.029037 716.142578 149.016083 814.100098 156.055649 2782.322998 157.063522 10740.30957 157.072098 1774.842041 158.071182 16628.269531 158.080307 2398.273926 160.009186 941.112488 161.017151 1261.61499 162.025101 1061.791016 168.055542 5415.187012 168.063568 1151.958984 169.06311 4098.299805 170.071548 12366.429688 170.080948 2415.36792 174.024323 5464.922852 174.0336 1028.084961 175.032501 445509.3125 175.041367 47806.140625 175.059265 19295.339844 202.043213 70911.09375 202.052765 10954.950195 202.076294 2791.468018 END IONS BEGIN IONS TITLE=CCMSLIB00013640012 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tyrosine_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640012 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640012 SCANS=1 91.052841 651.039307 91.059883 102.0317 95.046921 411.615387 95.05468 154.901703 109.063622 245.391098 118.061913 127.1838 119.048172 595.606323 119.057343 107.001999 123.041718 549.686401 123.045761 254.714294 123.051476 100.470596 136.075272 936.730591 136.083939 109.440498 147.038971 128.399994 147.045517 106.011398 END IONS BEGIN IONS TITLE=CCMSLIB00013640013 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tyrosine_(L-)_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640013 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640013 SCANS=1 77.037979 215.542603 91.052223 1675.555054 95.045975 526.471375 95.049873 233.284195 119.048004 265.781311 182.90271 236.882401 END IONS BEGIN IONS TITLE=CCMSLIB00013640014 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Tyrosine_(L-)_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640014 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640014 SCANS=1 77.036636 428.661194 91.052971 925.685974 95.048203 667.407715 107.04837 447.602509 END IONS BEGIN IONS TITLE=CCMSLIB00013640015 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Valine_(L-)_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](C(C)C)(C(O)=O)N INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640015 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640015 SCANS=1 71.930092 261.673889 72.080658 314.132202 72.085777 180.314301 72.936638 364.729004 73.937515 262.488098 89.931328 147.625 118.086143 1210.067017 118.092186 209.260895 118.095047 146.143906 END IONS BEGIN IONS TITLE=CCMSLIB00013640017 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640017 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640017 SCANS=1 107.048897 34136.378906 121.028297 5508.496094 149.023193 22217.619141 153.018188 28783.230469 215.070007 22723.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013640018 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640018 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640018 SCANS=1 77.038162 5462.563965 77.044792 671.478516 79.054298 4106.024902 81.032997 939.5979 91.054626 4014.656982 93.033646 2281.466064 93.038803 471.281189 95.012138 880.128784 95.049339 671.227722 97.028976 992.856384 103.054924 716.720886 107.04924 24424.589844 107.055748 3403.626953 107.07093 997.041687 111.006424 655.280273 111.043945 1010.346008 115.052933 2212.968994 117.069809 871.578613 119.048447 1933.567993 119.083946 452.945312 121.028191 10365.259766 121.035286 1434.822021 121.053154 405.604492 127.054878 660.352112 129.068573 506.629303 131.049164 1261.295044 131.085388 954.795227 135.043716 1074.64502 135.046417 942.22113 141.069702 3626.937988 141.077606 814.265625 145.06514 1084.837036 147.04483 547.501587 147.080063 857.007324 149.023209 8791.793945 149.032547 1638.050049 149.052597 459.003601 152.060501 445.321808 153.018127 15530.129883 153.026215 2418.687988 153.037109 595.075317 153.045944 761.61731 153.069077 452.698212 157.064575 867.676819 159.042023 482.31369 159.080444 710.264526 168.055237 827.135681 169.065216 4269.033203 169.075073 877.148193 186.070068 446.318695 187.075821 952.001892 197.058762 3478.284912 215.070374 5573.64209 215.080002 1027.881958 225.053406 829.559998 242.059235 641.801697 END IONS BEGIN IONS TITLE=CCMSLIB00013640019 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640019 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640019 SCANS=1 77.038361 10950.230469 107.048965 24519.880859 121.028244 6606.13916 153.018295 8809.548828 END IONS BEGIN IONS TITLE=CCMSLIB00013640020 PEPMASS=335.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640020 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640020 SCANS=1 163.038635 6479.63916 173.005875 2690.076904 185.021194 3182.405029 END IONS BEGIN IONS TITLE=CCMSLIB00013640021 PEPMASS=335.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640021 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640021 SCANS=1 117.033958 2922.042969 135.044342 2839.581055 145.028656 4085.131104 163.039108 15252.179688 163.047531 2866.888916 173.006836 1069.744995 185.009354 3123.11792 END IONS BEGIN IONS TITLE=CCMSLIB00013640022 PEPMASS=335.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640022 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640022 SCANS=1 79.053802 764.845886 89.038269 2338.702881 107.050301 1071.227051 117.033745 5322.537109 117.042068 798.013977 135.044449 7787.01416 135.053482 987.006775 145.029129 3909.227051 145.037109 726.585876 163.039017 4192.461914 163.046585 507.430695 163.050369 524.56012 185.008545 1610.678955 185.013687 743.187927 END IONS BEGIN IONS TITLE=CCMSLIB00013640023 PEPMASS=335.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_50EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640023 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640023 SCANS=1 77.039879 1009.658997 79.054176 1482.552979 89.038483 6213.733887 89.045601 939.447571 107.048897 1799.640015 117.033302 6854.336914 117.040016 878.080383 135.04425 3828.00708 135.053055 528.190796 145.030151 1107.744019 163.039474 618.48999 185.008682 1005.382996 END IONS BEGIN IONS TITLE=CCMSLIB00013640024 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Avicularin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O 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/t13-,15-,17+,20-/m0/s1 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640024 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640024 SCANS=1 73.027969 17547.890625 303.049438 73854.90625 303.061249 14209.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013640025 PEPMASS=435.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Avicularin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O 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/t13-,15-,17+,20-/m0/s1 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640025 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640025 SCANS=1 73.028175 16878.210938 73.034798 1841.125 73.041725 408.0 73.04789 512.515686 85.028137 622.767029 111.007179 960.038086 121.027756 588.559814 123.043793 658.625 137.023514 1969.864014 137.030899 495.272095 149.023407 993.203186 153.018112 2698.399902 153.026672 536.810974 163.03746 400.190704 165.019363 2796.393066 173.059433 493.719086 201.055222 1170.564941 229.04982 3801.437988 229.059479 482.75 243.029221 452.120087 257.044586 3618.312988 257.054962 740.211121 274.044861 765.929321 275.053894 906.35553 285.039673 1347.758057 303.05011 60617.75 303.062073 11679.299805 303.0849 2255.368896 END IONS BEGIN IONS TITLE=CCMSLIB00013640026 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640026 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640026 SCANS=1 123.044121 37533.25 123.051689 5039.887207 139.039017 63126.609375 139.047363 9170.995117 147.044083 15861.240234 161.05954 6012.149902 165.054794 9015.025391 207.065475 11733.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013640027 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640027 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640027 SCANS=1 77.037643 1192.265991 83.048279 2043.718018 83.055252 446.716095 91.053368 2480.23999 91.059715 426.893494 93.033356 1564.222046 95.04808 3118.018066 95.055382 465.072601 97.027344 451.308411 103.052818 466.951385 105.032303 837.111511 107.047707 579.734985 111.005585 482.474487 111.043762 2971.525879 111.051544 520.506226 115.054649 2133.375977 117.071068 478.513 119.048828 9413.617188 119.054649 1500.786011 121.028008 679.280396 123.04364 52873.429688 123.05072 7012.810059 123.06147 1666.0 123.069107 1799.899048 123.091599 473.218811 127.037598 1421.833008 131.049088 423.556793 133.064636 1213.682007 135.043579 1162.102051 137.02243 1407.81604 137.059036 1263.494019 139.038498 53975.78125 139.046295 7688.958984 139.058151 1739.404053 139.065735 2000.328979 139.089417 423.0 139.101303 512.581421 143.04863 3710.175049 143.058411 520.418579 147.043747 21346.130859 147.052643 3684.351074 147.064316 403.521301 147.072754 828.582581 149.058151 756.229492 151.039078 1195.60498 151.074844 1101.734009 153.053497 519.711975 157.066162 855.192871 159.043839 754.900208 161.059372 9576.351562 161.068161 1423.147949 163.037964 1203.458008 165.054428 2481.944092 165.064026 459.671295 177.055252 976.214111 179.071014 2282.560059 181.049179 567.520813 189.054123 3105.394043 189.063507 640.976379 205.087112 558.864624 207.065842 3189.337891 207.075668 558.201782 END IONS BEGIN IONS TITLE=CCMSLIB00013640028 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640028 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640028 SCANS=1 77.037865 7131.38916 91.053619 6538.828125 111.043732 8155.439941 119.048576 10144.339844 123.043381 48766.351562 123.051239 8749.041016 139.038406 30978.369141 147.043884 11395.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013640029 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Epicatechin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640029 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640029 SCANS=1 71.050179 475.053986 77.038368 2717.047119 77.044838 616.60907 81.033401 1372.974976 83.049805 1270.439941 85.029526 413.638397 91.054871 2456.010986 91.062447 408.975006 93.033691 1653.412964 95.049629 5402.095215 95.056923 672.680786 99.045006 510.3125 105.03463 652.486572 105.070816 1124.281982 107.049416 1440.17395 111.044441 3655.118896 111.051552 786.13208 115.054688 1631.562012 115.062637 460.20401 119.049629 9337.22168 119.057014 1466.094971 123.044754 75456.609375 123.052254 9762.021484 123.062279 2707.586914 123.069778 2233.802002 127.039902 1567.772949 131.050339 1017.609009 133.06572 2086.51709 135.04509 882.015625 137.023941 2598.227051 137.031891 465.053406 137.04921 477.777008 137.059769 1511.855957 137.067749 495.256195 139.039856 84168.796875 139.04808 11110.580078 139.063766 2343.447021 143.049973 8040.824219 143.058517 991.259583 147.044846 23591.380859 147.052856 4443.620117 147.065399 766.02063 147.072525 836.066711 149.026047 450.045898 149.061569 980.602722 151.039886 1148.494019 151.076523 1166.766968 153.053238 479.625 153.057251 550.67157 159.044876 1429.520996 161.060577 14838.230469 161.068909 2197.187988 161.082458 493.276886 161.089386 489.229492 163.039764 1663.296997 165.055878 6032.424805 165.064331 661.041687 177.056 1884.647949 179.071289 5074.064941 179.080063 1175.942017 181.049149 496.5 185.061905 672.293274 189.055573 4051.77002 189.064606 603.960999 203.070877 574.725891 207.066284 2528.875 207.075882 427.496613 END IONS BEGIN IONS TITLE=CCMSLIB00013640030 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Epicatechin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640030 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640030 SCANS=1 77.038498 8454.99707 91.054543 6257.288086 93.03405 5721.63623 111.044495 6034.34082 115.054909 6588.236816 119.049408 10120.910156 123.044571 61477.078125 123.052017 8545.378906 139.03949 35744.210938 139.047928 6212.353027 143.049164 5311.807129 147.044632 14414.849609 161.060211 5226.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013640032 PEPMASS=287.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013640032 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640032 SCANS=1 79.054001 1375.025024 93.033981 1608.69104 107.048973 1137.031982 121.028786 3380.024902 137.02507 1659.495972 153.018997 7015.344238 153.027237 1043.000977 157.06575 1022.76001 165.019302 1403.520996 213.05484 1525.839966 287.054413 1350.016968 END IONS BEGIN IONS TITLE=CCMSLIB00013640033 PEPMASS=465.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640033 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640033 SCANS=1 85.027878 3378.342041 303.049683 31096.830078 303.060822 6055.528809 END IONS BEGIN IONS TITLE=CCMSLIB00013640034 PEPMASS=465.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640034 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640034 SCANS=1 85.028091 6730.165039 127.039589 2031.084961 303.050262 68267.070312 303.062073 12334.740234 303.084503 2751.001953 END IONS BEGIN IONS TITLE=CCMSLIB00013640035 PEPMASS=465.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640035 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640035 SCANS=1 71.048126 750.424622 71.050423 596.858826 73.027977 592.142883 81.032837 2738.166016 81.036621 528.571411 81.039192 419.578094 83.011505 581.007019 85.027901 16711.230469 85.034348 2341.696045 85.0429 538.288025 85.04921 426.893005 87.043488 789.132324 97.028084 5304.513184 97.03476 990.073975 99.043533 900.284485 109.028191 1988.744019 111.006577 879.724304 121.02726 830.921814 127.039024 1379.077026 137.022583 3000.914062 149.024399 438.681305 153.017914 2488.166992 153.02623 625.737793 163.038025 461.781494 165.016922 2678.903076 165.023315 619.421814 173.058243 494.110687 177.055145 757.973022 195.027954 498.94519 201.052582 2268.024902 201.062363 586.688599 229.0495 4234.51709 229.060379 916.678589 247.060242 2097.070068 257.043488 4795.759766 257.05661 863.101318 274.044556 1552.828979 274.052856 404.108093 275.053314 1194.600952 285.038513 1753.0 303.049744 109304.5 303.06076 18017.099609 303.084564 3854.4021 END IONS BEGIN IONS TITLE=CCMSLIB00013640036 PEPMASS=125.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=4-Methylcatechol_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=C(C=C1O)C INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640036 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640036 SCANS=1 77.038406 327.125 79.054741 613.574707 79.061699 203.822693 82.041412 1335.636963 82.048134 211.399994 85.029091 261.644989 94.04097 535.355408 97.065216 202.667892 110.036102 2510.289062 110.042961 534.221313 125.060638 701.379028 END IONS BEGIN IONS TITLE=CCMSLIB00013640039 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Eriodictyol_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640039 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640039 SCANS=1 89.037918 440.104309 93.033249 585.251526 111.007072 1058.563965 117.032928 1158.041016 123.044472 1399.27002 123.051254 478.818909 135.044067 1424.020996 139.037598 832.142883 139.040298 855.117676 145.028717 2232.764893 153.018143 29058.580078 153.026459 4062.509033 153.038071 738.208923 153.046036 970.716125 163.038788 20669.0 163.047363 3002.500977 163.05835 634.945374 163.067276 731.823486 179.034485 2382.263916 187.038284 944.320312 203.070984 558.046021 253.051514 786.454712 271.06076 829.220581 289.070007 8873.959961 289.082825 1248.512939 END IONS BEGIN IONS TITLE=CCMSLIB00013640040 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Eriodictyol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640040 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640040 SCANS=1 117.032867 10469.780273 135.043823 15275.040039 145.027405 11115.110352 153.017563 77527.398438 153.025787 10875.429688 163.038101 22873.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013640041 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Eriodictyol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640041 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640041 SCANS=1 89.038536 10435.280273 97.027977 3464.470947 117.033386 11409.200195 135.044037 9589.864258 145.0289 4778.584961 153.01828 42096.558594 153.026367 6079.22998 163.039124 3178.043945 END IONS BEGIN IONS TITLE=CCMSLIB00013640042 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640042 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640042 SCANS=1 71.049507 18773.810547 85.029106 32890.460938 129.055618 20393.349609 195.030365 13009.330078 263.056488 6633.354004 273.077545 86671.9375 273.089325 14677.19043 285.077637 8810.033203 297.078033 5041.898926 315.088379 22279.720703 339.088684 20205.029297 365.10434 5220.279785 381.098236 7128.606934 383.114716 16512.0 399.109619 7652.151855 401.125732 10033.089844 417.119904 12556.740234 419.136139 8603.048828 435.130859 7589.785156 END IONS BEGIN IONS TITLE=CCMSLIB00013640043 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640043 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640043 SCANS=1 71.049438 32350.050781 71.055618 3713.240967 71.062859 905.924805 71.069107 1170.64502 73.028229 560.316528 75.044128 1504.136963 83.049065 751.531128 85.028656 31965.900391 85.035332 4659.609863 85.0438 956.865601 85.050186 1100.119019 87.043419 976.49408 97.02977 1174.362061 101.061035 459.743805 111.044456 1353.284058 127.040855 473.132996 129.054977 11465.790039 129.062363 1633.900024 129.081497 544.669678 135.045624 841.68103 147.044693 3103.461914 147.053268 488.284088 147.065399 1101.781006 147.073196 435.149994 153.01889 10477.780273 153.028641 1077.232056 153.040161 475.633698 165.018341 1082.985962 166.024078 411.138489 177.019836 609.247192 191.032776 867.165283 193.014145 459.758392 195.029755 24807.169922 195.039459 3344.084961 195.05249 820.045471 195.06134 941.89563 203.03154 643.089111 214.172241 418.215515 217.049561 599.101074 219.028946 9478.448242 219.03772 1874.918945 219.063568 407.815186 231.02713 1858.536987 231.031052 1409.368042 231.039505 451.565094 233.046005 1051.922974 235.058868 406.260406 235.064819 429.066193 237.040695 1077.753052 237.049271 429.495911 243.029205 1073.625977 243.035416 411.00589 245.045929 4084.745117 245.056091 1168.77002 249.041092 814.500916 257.044922 752.777283 261.040253 4876.23291 261.050629 1225.994019 263.027863 432.260712 263.055939 13298.269531 263.067444 1563.963013 263.089691 503.159088 271.06073 2003.338013 271.069458 483.222198 272.065552 2843.846924 272.079559 406.034607 273.040344 506.108398 273.064606 1417.416016 273.076965 65828.5 273.087616 10626.799805 273.109375 2545.076904 273.149384 819.827209 273.163391 762.224487 273.181732 450.382385 279.049316 2147.731934 279.056396 467.337891 279.06192 513.0672 281.065704 1529.412964 285.040649 826.912415 285.07663 9387.430664 285.089111 2113.2771 287.053894 1128.482056 287.05835 538.486328 291.048584 419.058899 297.061096 1479.150024 297.076508 6797.776855 297.090149 1152.703979 297.101074 401.779205 299.090912 671.251221 303.051056 485.778015 305.06485 1335.371948 309.07724 435.271515 311.056396 486.290009 313.069305 500.878387 315.08725 12091.639648 315.100769 1336.845947 315.118591 437.044312 315.130035 476.089294 321.061371 483.684601 323.075836 517.12439 323.090057 1233.207031 323.095795 464.595703 327.089264 566.696899 329.065155 1061.259033 329.07132 616.92627 339.087524 13807.389648 339.098846 2569.844971 339.116852 458.781799 339.129944 466.813812 347.075531 768.102295 347.082123 658.78717 351.086334 5116.074219 351.099091 740.761414 353.066376 561.875 359.076904 495.792908 363.08667 3161.76001 365.102112 4437.751953 365.11792 1016.580017 369.096893 1235.97998 371.075562 539.681519 381.098145 3014.511963 383.114624 5287.540039 383.126282 437.913605 389.084747 937.021179 395.112091 690.515686 399.108856 2282.191895 401.125336 1506.28894 405.099213 767.148926 407.097931 1318.244019 407.116577 996.222229 413.119507 566.081726 417.098206 807.740112 417.120178 1004.70697 419.134491 679.484497 425.12384 528.508179 461.123566 496.399597 END IONS BEGIN IONS TITLE=CCMSLIB00013640044 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Naringin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640044 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640044 SCANS=1 71.049431 25413.289062 85.028587 22614.679688 147.044495 6940.375 153.018906 16441.699219 195.02948 22210.990234 219.029388 10611.490234 245.045181 5568.411133 263.05545 6066.308105 273.076385 38258.121094 273.08609 6228.01709 END IONS BEGIN IONS TITLE=CCMSLIB00013640046 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013640046 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640046 SCANS=1 93.033447 454.925598 95.049805 633.801819 109.027832 896.102478 111.007675 2222.943115 121.02877 1599.69397 135.043152 482.000397 137.023148 5471.088867 137.029816 1004.937988 145.065689 426.800903 149.02182 496.604187 153.018555 9014.951172 153.026978 1479.418945 155.048309 933.723206 163.038925 1450.321045 165.0186 4755.542969 165.026016 911.535522 165.02977 653.491577 173.059921 836.844299 183.045197 496.76059 187.039703 670.963318 191.033325 649.353088 191.070618 545.779419 201.055267 3044.066895 201.066589 434.588196 205.048294 445.457794 219.065308 802.002197 221.012634 411.728485 229.049896 7735.00293 229.058563 1936.935059 232.037933 507.924805 239.034485 422.911285 247.059784 1419.248047 257.045563 5093.854004 257.056946 762.763611 274.048248 959.827026 285.040344 1872.60498 303.050293 19198.400391 303.060547 4024.920898 303.075775 794.019592 303.090729 699.483887 END IONS BEGIN IONS TITLE=CCMSLIB00013640047 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercetin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013640047 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640047 SCANS=1 137.022263 12640.599609 153.017349 21320.900391 201.053833 7192.285156 229.048172 10570.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013640048 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640048 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640048 SCANS=1 71.0495 49540.820312 71.055466 6829.866211 85.028793 45323.460938 85.034828 5879.327148 129.055435 17748.310547 303.051544 164474.90625 303.062836 21851.019531 303.086029 7490.842773 END IONS BEGIN IONS TITLE=CCMSLIB00013640049 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640049 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640049 SCANS=1 71.049416 49995.21875 71.055382 5515.118164 85.028809 48604.03125 85.035378 6127.730957 303.0513 156446.90625 303.062195 22081.390625 303.086517 6410.24707 END IONS BEGIN IONS TITLE=CCMSLIB00013640050 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640050 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640050 SCANS=1 71.014153 481.537811 71.049477 45423.738281 71.055321 5760.442871 71.067039 1504.333008 73.028656 1161.090942 75.044426 1804.260986 83.04921 1477.81604 85.028885 34492.371094 85.034859 3822.966064 85.043495 1121.264038 85.050255 1215.98999 87.044342 706.801514 99.043938 573.98822 111.043213 954.678528 121.027939 545.214722 123.043945 558.516113 129.054459 659.111328 137.023926 3908.334961 137.032623 568.313721 149.025146 562.021179 153.019302 2075.75708 161.060608 618.390015 163.039627 1308.925049 165.018723 6757.879883 165.026505 1139.863037 173.062515 415.019714 179.033676 631.892883 187.039429 450.440491 195.029221 679.094727 201.055054 840.910889 219.065475 565.885315 229.050919 4495.028809 239.03569 641.521118 247.060974 1444.993042 257.046173 4008.621094 257.057037 472.0 274.046875 895.669983 275.055389 445.0 285.040985 3803.592041 285.052673 768.110413 287.05365 799.325073 299.056061 646.644775 303.051331 100169.898438 303.062347 15356.580078 303.085175 4205.516113 315.047821 498.207214 345.062195 669.224976 END IONS BEGIN IONS TITLE=CCMSLIB00013640051 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640051 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640051 SCANS=1 71.048859 13889.790039 85.028214 30628.089844 129.054352 15029.209961 147.065247 5301.479004 303.049744 271347.0 303.085754 15011.370117 465.103607 7616.809082 END IONS BEGIN IONS TITLE=CCMSLIB00013640052 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640052 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640052 SCANS=1 71.048706 5134.466797 71.05484 681.94458 73.028214 516.486511 75.043091 449.028809 75.046135 650.97052 85.028709 8312.137695 85.035255 665.775879 91.039116 445.760101 127.038658 1076.953003 129.054825 2398.968018 129.063629 459.993591 145.049927 769.088379 147.06517 577.147705 303.050812 54198.03125 303.062775 10234.230469 303.090332 2086.764893 303.12442 589.396729 303.141907 607.520691 END IONS BEGIN IONS TITLE=CCMSLIB00013640053 PEPMASS=611.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Rutin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640053 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640053 SCANS=1 71.049103 23288.789062 85.028358 31435.039062 129.054977 5016.727051 303.050262 190749.09375 303.061829 26205.580078 303.089996 8518.106445 END IONS BEGIN IONS TITLE=CCMSLIB00013640054 PEPMASS=209.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chalcone_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2 INCHI=InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H INCHIAUX=DQFBYFPFKXHELB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640054 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640054 SCANS=1 77.038269 123940.601562 77.044365 15459.280273 79.053886 20796.830078 103.053902 555410.0 103.060654 55211.53125 103.077545 26502.330078 105.033142 319662.59375 105.039864 34778.078125 105.056992 13518.419922 107.048706 28100.189453 131.049011 1042124.0 131.056961 63662.980469 131.064346 66598.007812 131.075653 50684.679688 166.07753 14854.099609 181.100723 18763.019531 191.085373 74739.90625 191.094711 12386.259766 194.072281 16648.689453 209.095978 94810.679688 209.105103 15457.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013640055 PEPMASS=209.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chalcone_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2 INCHI=InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H INCHIAUX=DQFBYFPFKXHELB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640055 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640055 SCANS=1 77.038162 379417.59375 77.044029 42118.859375 77.058632 15699.209961 79.05381 35587.070312 79.059982 5590.431152 79.068375 1186.453003 79.074646 1281.880005 91.053909 7968.836914 91.060013 1207.687988 102.045761 14732.820312 102.053436 1653.194946 103.053947 981127.375 103.061142 60568.851562 103.067566 54935.101562 103.077751 48760.109375 105.033104 172470.09375 105.040253 21724.740234 107.048508 8620.009766 107.056435 1086.597046 131.048889 299559.40625 131.056427 33194.140625 131.075562 12909.700195 141.069778 1314.073975 152.062439 1275.047974 153.069565 994.072876 165.069748 23598.039062 165.079315 3602.11792 166.077271 10801.730469 166.086746 1708.672974 178.077606 2880.695068 179.085175 2711.000977 189.069107 10022.540039 189.078522 1744.223999 190.07811 8120.722168 190.088867 1014.585022 191.085236 26187.460938 191.094803 3752.468994 194.072815 9574.143555 194.080978 1364.635986 209.095627 1450.69397 END IONS BEGIN IONS TITLE=CCMSLIB00013640056 PEPMASS=209.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Chalcone_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2 INCHI=InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H INCHIAUX=DQFBYFPFKXHELB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640056 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640056 SCANS=1 77.038033 652221.8125 77.044121 51942.988281 77.058617 32815.730469 79.053505 28807.519531 102.045753 28873.150391 103.053658 607948.625 103.060501 50546.621094 103.077393 30337.820312 105.032784 42478.0 131.048477 40365.800781 165.069397 25611.650391 189.069046 13835.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013640059 PEPMASS=657.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Echinocystic_acid-3-O-glucoside_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H])[H])(CC(C)(C)CC2)[H] INCHI=InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 INCHIAUX=WYDPEADEZMZKNM-ZBKPBKBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640059 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640059 SCANS=1 135.080444 222.942307 144.981277 311.923096 215.182236 194.694397 477.326355 476.072113 595.39502 1208.602051 595.403625 757.627319 595.411987 309.060791 595.424011 169.189194 613.410156 1802.291992 613.426392 408.961914 613.445679 150.361099 639.38147 223.197601 639.392334 270.375 657.274353 175.125 657.332214 174.888199 657.352417 157.225006 657.39679 5427.682129 657.416382 1187.680054 657.441467 252.692307 657.453186 276.20459 END IONS BEGIN IONS TITLE=CCMSLIB00013640060 PEPMASS=138.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Anthranilic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=CC1N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640060 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640060 SCANS=1 72.939056 302.080109 81.939247 852.945618 92.052254 2372.315918 92.058037 472.320099 120.047714 3625.13208 120.054138 496.450012 END IONS BEGIN IONS TITLE=CCMSLIB00013640065 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,4-Dimethoxycinnamic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) INCHIAUX=HJBWJAPEBGSQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640065 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640065 SCANS=1 132.046829 2680.741943 148.041992 6205.143066 163.065399 19132.189453 191.059998 18463.800781 191.070145 2511.091064 END IONS BEGIN IONS TITLE=CCMSLIB00013640066 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,4-Dimethoxycinnamic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) INCHIAUX=HJBWJAPEBGSQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640066 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640066 SCANS=1 77.030045 3983.530029 77.035446 645.813171 78.037651 482.117615 79.045387 1448.139038 79.052032 431.556488 89.029709 1217.343994 90.037216 531.694092 91.045036 4243.705078 91.052826 598.724426 92.052719 987.251404 96.048439 444.325104 102.037361 1037.130005 103.044991 2547.541016 103.052277 551.818787 105.024643 1977.43103 105.032433 563.253174 105.059692 1766.140991 108.047585 638.804382 109.018097 488.2966 109.056175 461.093811 117.024055 1065.001953 118.031151 1953.444946 118.036568 435.306793 119.039185 4734.306152 119.047066 761.12738 120.047302 2691.125 120.055702 432.509003 124.043221 431.961304 130.030655 665.255371 131.038574 592.030029 132.047058 4879.651855 132.054352 887.762024 133.018219 4105.054199 133.02655 676.696289 133.055161 1021.028015 139.065506 1284.269043 145.018692 564.785706 147.034119 1554.428955 148.041763 5361.5 148.050308 858.00647 160.041641 1093.901978 161.012405 429.560089 163.06488 5352.970215 163.072693 910.17157 176.036346 1089.48999 191.056244 1020.02301 191.060486 1137.572021 END IONS BEGIN IONS TITLE=CCMSLIB00013640067 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,4-Dimethoxycinnamic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) INCHIAUX=HJBWJAPEBGSQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640067 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640067 SCANS=1 77.030266 5261.75 91.045235 7216.295898 102.036903 2318.351074 103.044891 2266.099121 105.024612 3917.049072 117.023964 2600.000977 118.032593 2113.355957 119.040268 4663.162109 132.047867 2427.860107 133.018372 3293.233887 END IONS BEGIN IONS TITLE=CCMSLIB00013640068 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Orcinol_monohydrate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=C(O)C=C(C1)C INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640068 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640068 SCANS=1 77.038078 17796.109375 79.053955 15494.799805 107.04879 13631.080078 110.035759 41944.179688 110.043228 6911.13623 125.059196 8825.925781 END IONS BEGIN IONS TITLE=CCMSLIB00013640069 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Orcinol_monohydrate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=C(O)C=C(C1)C INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640069 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640069 SCANS=1 77.037926 20175.470703 77.043869 2242.417969 77.052483 742.347107 77.058929 695.497192 79.053436 3154.871094 79.059418 403.197601 81.032539 5010.071777 81.037827 549.278381 81.039833 694.245117 82.040756 11435.290039 82.046677 1648.025024 95.012054 1548.256958 95.019661 505.227905 107.048981 1480.942017 109.027275 586.000427 110.035858 28208.839844 110.043144 4226.460938 110.052452 1182.756958 110.060287 1164.271973 110.091225 471.817291 125.059341 722.255371 END IONS BEGIN IONS TITLE=CCMSLIB00013640070 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Orcinol_monohydrate_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=C(O)C=C(C1)C INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640070 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640070 SCANS=1 77.037819 7483.075195 81.032883 6216.595215 82.040337 6330.716797 110.035652 5007.858887 END IONS BEGIN IONS TITLE=CCMSLIB00013640074 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoferulic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(O)=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=QURCVMIEKCOAJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640074 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640074 SCANS=1 106.042702 544.92218 117.033836 16916.060547 117.041336 2179.593018 117.051041 555.828796 117.058937 551.160522 119.049309 515.442078 121.065323 1381.120972 121.071632 304.177887 125.058716 758.346313 134.036652 3892.700928 134.044739 556.129028 135.116562 372.361115 145.028549 15892.540039 145.037125 2470.989014 145.054123 639.625 149.060196 12666.129883 149.068359 1714.266968 149.081161 534.1073 149.088974 453.537598 159.04393 365.471405 162.031464 1350.974976 177.05484 11291.160156 177.065186 1718.123047 177.077225 419.449707 177.086624 461.743011 END IONS BEGIN IONS TITLE=CCMSLIB00013640075 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isoferulic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(O)=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=QURCVMIEKCOAJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640075 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640075 SCANS=1 106.041763 2259.080078 117.033752 6467.361816 134.036575 4637.303223 149.060287 2379.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013640076 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2,3,4-Trihydroxybenzaldehyde_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1O INCHI=InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H INCHIAUX=CRPNQSVBEWWHIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640076 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640076 SCANS=1 81.034401 32305.589844 81.040878 4002.246094 81.053574 1240.80896 107.012703 1743.562012 109.029228 31051.859375 109.037056 4223.541016 109.046661 852.775574 109.053543 1047.656982 127.040054 3449.97998 155.035431 615.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640079 PEPMASS=169.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,3?,4?-Trihydroxyacetophenone_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC=C(O)C(O)=C1O)C INCHI=InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 INCHIAUX=XIROXSOOOAZHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640079 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640079 SCANS=1 71.04882 195.75 77.038086 1256.95105 77.045494 153.784103 81.033318 640.892883 81.038139 386.067993 95.048279 364.603607 105.032951 1521.369995 105.042351 368.404999 109.02887 443.934204 123.040367 282.001892 123.043861 763.007324 127.038948 564.687927 133.027649 3006.616943 133.035339 524.166321 151.038467 2457.971924 151.047775 426.778107 169.049515 1338.401978 169.059677 275.196808 END IONS BEGIN IONS TITLE=CCMSLIB00013640080 PEPMASS=169.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,3?,4?-Trihydroxyacetophenone_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC=C(O)C(O)=C1O)C INCHI=InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 INCHIAUX=XIROXSOOOAZHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640080 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640080 SCANS=1 77.038055 5895.668945 77.04425 1065.037964 105.033127 4180.537109 133.028137 2033.417969 END IONS BEGIN IONS TITLE=CCMSLIB00013640082 PEPMASS=111.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Resorcinol_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=CC(O)=C1 INCHI=InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H INCHIAUX=GHMLBKRAJCXXBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640082 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640082 SCANS=1 93.032997 5936.311035 93.039536 1519.189941 111.044212 4122.126953 END IONS BEGIN IONS TITLE=CCMSLIB00013640083 PEPMASS=111.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Resorcinol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=CC(O)=C1 INCHI=InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H INCHIAUX=GHMLBKRAJCXXBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640083 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640083 SCANS=1 82.042206 512.843811 82.926521 258.038788 93.033829 1121.362061 94.041954 498.047302 111.043396 306.030396 END IONS BEGIN IONS TITLE=CCMSLIB00013640084 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Protocatechualdehyde_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640084 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640084 SCANS=1 93.044243 26016.470703 93.051125 3676.669922 111.056084 2885.851074 END IONS BEGIN IONS TITLE=CCMSLIB00013640085 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Protocatechualdehyde_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640085 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640085 SCANS=1 75.032166 329.0 93.043633 1835.040039 93.05056 238.529099 110.047432 544.979797 END IONS BEGIN IONS TITLE=CCMSLIB00013640086 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640086 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640086 SCANS=1 71.012047 455.178314 71.049118 38045.699219 71.054619 3726.236084 71.062889 1271.678955 71.069283 1411.000977 77.038452 1573.927979 79.017525 460.093414 79.054207 1755.35498 79.060036 475.272186 81.034012 1582.448975 81.069656 520.894226 85.027283 494.425598 91.053329 926.000427 93.03302 416.742188 95.04837 565.15387 103.054718 789.9375 105.069626 8695.749023 105.077675 788.090027 107.011765 400.027588 107.049599 589.817627 109.028297 7779.787109 109.035942 938.827087 115.054199 2120.5 115.061668 543.120117 119.048424 513.551514 123.044189 14514.080078 123.051758 1996.592041 123.062592 455.850006 123.069649 594.656006 123.080788 436.609985 126.03009 439.530609 127.039062 1086.095947 133.065002 20508.460938 133.072723 3105.4021 133.084366 689.983826 133.092468 745.694702 139.037979 1512.093994 143.049698 1750.922974 150.029785 533.826172 151.075134 2360.612061 151.085266 545.004028 153.056793 445.354797 155.033768 4703.731934 155.041672 541.301819 161.05983 19331.089844 161.069305 2161.829102 161.081284 769.450623 161.090057 772.975891 179.069931 3396.754883 179.078125 556.851318 179.081345 404.259491 196.302353 426.260803 197.080505 9613.411133 197.090469 1799.811035 197.115295 405.000793 END IONS BEGIN IONS TITLE=CCMSLIB00013640087 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640087 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640087 SCANS=1 71.048843 7066.5 77.038536 7267.202148 79.05423 9662.977539 81.033508 8521.827148 105.069855 24582.130859 109.028275 10893.209961 115.054253 7998.025879 123.043884 18380.929688 133.064529 15411.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013640088 PEPMASS=197.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640088 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640088 SCANS=1 77.03862 23261.080078 79.054245 16039.099609 81.033516 13144.959961 103.054016 8503.013672 105.069672 11078.759766 109.028358 7855.270996 115.054359 5687.742188 123.043831 8633.896484 END IONS BEGIN IONS TITLE=CCMSLIB00013640089 PEPMASS=266.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640089 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640089 SCANS=1 85.954559 3468.136963 85.960648 830.047485 90.985207 405.135895 118.979622 1386.18103 134.975189 1845.811035 146.974106 3016.27002 146.983505 471.380615 162.969254 1253.134033 162.977798 360.487 176.972183 3179.183105 176.983292 677.901428 192.967209 1734.66394 222.963531 946.515686 266.95578 311.348907 END IONS BEGIN IONS TITLE=CCMSLIB00013640090 PEPMASS=266.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640090 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640090 SCANS=1 85.954903 2358.655029 90.985092 1313.073975 118.979965 1787.373047 134.975327 1255.734985 146.975922 1258.349976 END IONS BEGIN IONS TITLE=CCMSLIB00013640091 PEPMASS=266.955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid_40EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640091 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640091 SCANS=1 85.954735 2513.274902 90.985352 1233.703979 118.980049 1651.370972 END IONS BEGIN IONS TITLE=CCMSLIB00013640092 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringaldehyde_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640092 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640092 SCANS=1 77.03849 21197.900391 77.044579 2944.427002 77.052803 608.032288 77.058861 664.0 80.025444 877.161011 93.033669 941.043823 94.043037 434.273499 95.049225 22208.619141 95.05571 3433.521973 95.065498 699.753601 95.072479 574.875 123.043839 7583.854004 123.051094 1475.76001 125.023537 3287.0979 125.031601 689.463928 140.046936 9801.900391 140.055832 934.432617 155.069565 611.563477 END IONS BEGIN IONS TITLE=CCMSLIB00013640093 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringaldehyde_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640093 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640093 SCANS=1 77.03833 41637.929688 77.04364 5226.28418 95.048904 16258.650391 97.028252 5015.755859 125.023506 8800.863281 END IONS BEGIN IONS TITLE=CCMSLIB00013640094 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringaldehyde_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640094 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640094 SCANS=1 77.03833 29718.580078 77.044289 5311.814941 95.049286 5790.02002 97.028076 8970.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013640095 PEPMASS=221.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Homovanillic_acid_20EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640095 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640095 SCANS=1 70.979668 781.077881 84.959763 375.319794 86.97435 241.429794 132.994614 260.898102 144.991791 231.923904 144.996918 240.574799 147.012085 582.145325 147.018448 241.522705 147.962677 220.399994 159.011673 549.574829 160.991486 783.882874 161.996826 200.485199 162.000122 231.047104 172.990082 343.181793 177.021652 1005.89801 179.949326 434.806488 END IONS BEGIN IONS TITLE=CCMSLIB00013640096 PEPMASS=221.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Homovanillic_acid_30EV [M+K]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640096 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640096 SCANS=1 147.010803 323.569 159.01091 417.556213 160.990814 818.414429 END IONS BEGIN IONS TITLE=CCMSLIB00013640099 PEPMASS=209.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640099 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640099 SCANS=1 71.014214 366.453613 77.038872 3111.326904 77.044983 580.102417 78.046585 535.983521 79.054771 690.214417 89.039314 2630.281006 89.045998 382.260101 91.054596 7347.094238 91.061333 972.86792 93.033386 1195.796997 93.069901 2844.12207 93.07682 441.281403 102.047775 631.04248 103.055046 7053.085938 103.060959 1087.21106 105.034554 674.396118 105.069992 441.977509 106.042572 1642.052002 107.050362 987.065125 108.021782 304.170685 110.036156 1240.692993 117.034676 5984.53418 117.042374 909.361084 118.041748 1567.910034 119.049217 2633.210938 119.05777 725.53302 120.022011 302.464294 120.057678 1647.963989 120.065231 565.56012 121.065697 8328.902344 121.073174 1431.092041 123.044807 1330.140015 130.04155 1291.082031 131.049942 6631.219238 131.058563 1082.814941 133.028183 1186.194946 133.032364 546.40802 134.037048 3022.909912 134.046158 518.246582 137.059769 1006.142029 137.068329 330.174988 138.03154 824.04541 138.040604 304.836792 140.049194 333.012512 145.029266 6352.416016 145.038422 1050.868042 146.036697 1375.302002 147.04483 3154.212891 147.051971 472.424103 147.055344 380.643585 148.052872 4232.446777 148.060791 763.1604 149.060822 9154.262695 149.069534 1411.353027 149.080627 323.008301 149.088486 348.703491 151.038849 1306.088989 151.042236 583.776917 151.046814 357.702789 153.054916 3237.62793 153.062897 812.086182 159.043472 484.614502 162.033264 817.003784 163.039383 945.927979 163.07576 3711.083008 163.085419 425.82251 164.049225 1341.30896 165.055786 515.963074 166.064011 2378.093018 166.071106 604.646484 167.033813 437.899994 174.066895 311.297607 176.04744 3070.621094 176.056442 698.050293 177.056 5214.769043 177.064346 902.714294 181.049973 622.77887 181.086868 1131.44397 191.071472 5271.350098 191.078461 1256.602051 193.049545 1335.868042 194.059875 1059.459961 209.081345 1499.113037 209.08876 388.651093 END IONS BEGIN IONS TITLE=CCMSLIB00013640100 PEPMASS=209.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640100 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640100 SCANS=1 77.038666 17317.230469 78.046318 8187.582031 89.038696 11663.30957 91.054405 31766.009766 103.054756 11686.0 106.041733 9921.650391 117.034271 6671.479004 119.04969 8235.584961 120.05722 5939.348145 121.065636 5196.565918 123.044624 5075.810059 133.029236 5887.205078 134.036499 7947.633789 147.044785 7192.001953 END IONS BEGIN IONS TITLE=CCMSLIB00013640101 PEPMASS=209.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640101 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640101 SCANS=1 77.038437 43402.820312 77.04454 6243.319824 78.046288 22691.369141 79.053955 5182.76123 89.038269 21511.419922 90.046738 5871.816895 91.054245 53035.75 91.060799 8457.711914 102.046288 6867.461914 103.053818 8331.613281 105.033653 14424.070312 106.041054 6305.484863 118.041611 6544.029785 119.049484 5225.666992 133.028488 7168.043945 134.036469 7255.499023 147.044235 6021.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013640102 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640102 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640102 SCANS=1 71.011681 477.148804 77.038078 2987.437012 77.044235 409.730286 79.052895 1035.821045 79.055511 419.236786 81.069252 2092.420898 91.053612 52808.25 91.05999 7461.643066 91.069633 1598.717041 91.075821 1700.387939 93.069115 782.306885 94.040802 520.769226 95.049492 1426.677979 102.043488 510.227203 102.046364 535.778381 103.053604 58923.210938 103.060234 9176.349609 103.069252 1967.269043 103.076363 1973.282959 103.107338 419.5784 107.049606 585.687927 109.063469 2735.465088 109.071266 401.722687 119.048485 51631.859375 119.05574 7600.535156 119.065872 1993.156982 119.073288 1717.0 123.043564 8602.884766 123.051498 1848.06897 123.068962 425.041687 131.048599 5303.900879 131.056488 707.757874 137.058838 59790.878906 137.066803 10671.169922 137.085815 2417.331055 147.043289 95221.742188 147.051392 15065.169922 147.067642 3797.787109 149.021179 986.908386 149.028091 513.202026 149.059219 4066.460938 149.065491 857.791016 149.069977 525.717529 150.03064 1083.271973 151.038315 1610.083008 165.054138 9498.414062 165.062805 2374.793945 165.074738 439.389404 175.037796 1658.680054 175.045425 486.125 193.048798 208580.5 193.058197 30962.849609 193.07724 10203.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013640103 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640103 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640103 SCANS=1 77.038254 16623.130859 91.053818 197121.0 91.060555 27538.650391 91.073456 7170.13916 103.053871 51500.53125 103.060921 7693.541016 119.048912 88516.476562 119.056664 12414.110352 137.059464 34266.121094 137.067566 5913.374023 147.043945 54065.148438 147.051941 9401.757812 193.049225 19513.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013640104 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640104 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640104 SCANS=1 77.038055 27364.080078 91.053711 180803.90625 91.060417 24981.640625 91.07576 6700.23291 103.053741 14984.55957 119.048843 24861.060547 147.043686 10245.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013640105 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Daphnetin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640105 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640105 SCANS=1 77.038284 44891.101562 77.044487 6922.227051 77.052338 1624.142944 77.0588 1505.444946 77.085342 472.209015 79.053978 4892.963867 79.060577 708.74408 89.038338 22653.119141 89.045197 2757.447998 89.057808 878.396729 95.048698 3569.209961 95.057068 572.201416 105.033188 50583.179688 105.039993 7235.134766 105.05072 1613.177979 105.056862 2072.086914 105.077843 514.222412 105.087029 595.130371 107.049126 4997.76123 107.057198 662.596802 109.028572 770.998413 117.033112 24322.310547 117.040276 4441.374023 117.054955 968.083313 123.043739 80066.671875 123.050934 13567.259766 123.069427 3443.128906 133.028091 184364.90625 133.035721 26895.910156 133.052521 8762.292969 135.043839 31232.269531 135.051544 4943.51416 135.067673 1229.814941 135.093094 402.044006 135.104706 479.450012 151.038635 5897.555176 151.047729 660.832275 161.023132 11142.169922 161.032059 1590.582031 161.051819 406.013885 179.033752 144039.59375 179.042755 20758.179688 179.059692 5836.435059 END IONS BEGIN IONS TITLE=CCMSLIB00013640106 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Daphnetin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640106 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640106 SCANS=1 77.03846 219965.09375 77.044693 27732.509766 77.058952 8350.785156 89.038513 26846.220703 95.04882 6064.856934 105.033447 106590.796875 105.040611 14876.490234 117.033379 6354.273926 123.044022 69560.90625 123.051949 9775.720703 133.028366 101751.796875 133.035995 14041.570312 179.03392 8591.231445 END IONS BEGIN IONS TITLE=CCMSLIB00013640107 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Daphnetin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640107 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640107 SCANS=1 77.038406 193402.59375 77.044441 26322.789062 77.058777 7537.129883 89.038315 10428.129883 105.033394 40562.480469 105.040192 5398.249023 123.044273 10797.269531 133.028107 10898.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640110 PEPMASS=722.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Brandy_tannin_A_30EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(C2=C(O)C(O)=C(O)C([C@H]3[C@@](C(OCC)=O)(O)C(C([C@@](OCC)([H])C([H])([C@]4([H])[C@@](O)([H])C([H])(CO)OC5=O)O6)=C3C6=O)=O)=C2C(O4)=O)C5=CC(O)=C1O INCHI=InChI=1S/C31H28O19/c1-3-46-23-15-14-16(31(45,26(15)40)30(44)47-4-2)13-12-11(20(37)22(39)21(13)38)10-7(5-8(33)17(34)19(10)36)27(41)48-9(6-32)18(35)24(49-28(12)42)25(23)50-29(14)43/h5,9,16,18,23-25,32-39,45H,3-4,6H2,1-2H3/t9?,16-,18-,23+,24+,25?,31-/m1/s1 INCHIAUX=GVBAGQMNDZDQDF-NMEUJJJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640110 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640110 SCANS=1 409.018311 635.835571 495.053223 1252.087036 687.120178 1307.272949 END IONS BEGIN IONS TITLE=CCMSLIB00013640111 PEPMASS=722.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Brandy_tannin_A_40EV [M+NH3+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(C2=C(O)C(O)=C(O)C([C@H]3[C@@](C(OCC)=O)(O)C(C([C@@](OCC)([H])C([H])([C@]4([H])[C@@](O)([H])C([H])(CO)OC5=O)O6)=C3C6=O)=O)=C2C(O4)=O)C5=CC(O)=C1O INCHI=InChI=1S/C31H28O19/c1-3-46-23-15-14-16(31(45,26(15)40)30(44)47-4-2)13-12-11(20(37)22(39)21(13)38)10-7(5-8(33)17(34)19(10)36)27(41)48-9(6-32)18(35)24(49-28(12)42)25(23)50-29(14)43/h5,9,16,18,23-25,32-39,45H,3-4,6H2,1-2H3/t9?,16-,18-,23+,24+,25?,31-/m1/s1 INCHIAUX=GVBAGQMNDZDQDF-NMEUJJJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640111 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640111 SCANS=1 409.018311 635.835571 449.008392 503.859497 495.053223 1252.087036 495.068695 506.675995 539.046814 552.174988 687.120178 1307.272949 END IONS BEGIN IONS TITLE=CCMSLIB00013640112 PEPMASS=722.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Brandy_tannin_A_50EV [M+NH5]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(C2=C(O)C(O)=C(O)C([C@H]3[C@@](C(OCC)=O)(O)C(C([C@@](OCC)([H])C([H])([C@]4([H])[C@@](O)([H])C([H])(CO)OC5=O)O6)=C3C6=O)=O)=C2C(O4)=O)C5=CC(O)=C1O INCHI=InChI=1S/C31H28O19/c1-3-46-23-15-14-16(31(45,26(15)40)30(44)47-4-2)13-12-11(20(37)22(39)21(13)38)10-7(5-8(33)17(34)19(10)36)27(41)48-9(6-32)18(35)24(49-28(12)42)25(23)50-29(14)43/h5,9,16,18,23-25,32-39,45H,3-4,6H2,1-2H3/t9?,16-,18-,23+,24+,25?,31-/m1/s1 INCHIAUX=GVBAGQMNDZDQDF-NMEUJJJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640112 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640112 SCANS=1 163.000061 405.842102 303.012268 331.224487 361.03241 356.244995 393.020355 669.469177 393.026276 787.18988 421.011749 498.893494 421.017731 593.735474 446.997681 360.404999 449.004669 301.066498 479.031006 346.841187 END IONS BEGIN IONS TITLE=CCMSLIB00013640113 PEPMASS=364.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640113 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640113 SCANS=1 97.028442 6024.907227 152.056747 124425.601562 152.065506 15348.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013640114 PEPMASS=364.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640114 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640114 SCANS=1 97.028206 7970.63916 135.029999 6606.36084 152.056808 101827.898438 152.065201 14061.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013640115 PEPMASS=364.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640115 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640115 SCANS=1 97.028023 4496.89502 97.034042 673.570679 107.036514 408.162292 109.049843 624.812805 110.03463 6206.074219 110.04213 667.1427 134.047806 836.244873 135.030014 16311.44043 135.037994 2736.393066 135.048904 641.024719 135.056549 808.407898 152.056564 53331.808594 152.065338 8236.495117 152.081604 2107.337891 152.109619 484.221008 152.121628 525.576294 END IONS BEGIN IONS TITLE=CCMSLIB00013640116 PEPMASS=349.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640116 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640116 SCANS=1 97.02832 6749.98291 137.045837 56196.070312 137.053711 7673.696777 END IONS BEGIN IONS TITLE=CCMSLIB00013640117 PEPMASS=349.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640117 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640117 SCANS=1 97.027504 8518.609375 137.045486 43769.519531 137.053268 6245.570801 END IONS BEGIN IONS TITLE=CCMSLIB00013640118 PEPMASS=349.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640118 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640118 SCANS=1 94.039627 1513.119995 97.028427 4868.445801 97.034637 758.616028 110.034782 2168.212891 110.043472 422.911407 119.035446 2429.729004 119.041206 439.343292 137.045883 37071.410156 137.054092 5049.611816 137.065002 1393.597046 137.073044 1298.282959 END IONS BEGIN IONS TITLE=CCMSLIB00013640119 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640119 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640119 SCANS=1 97.028091 27190.0 136.061737 484838.40625 136.069733 47151.390625 136.089035 23660.589844 348.069489 6343.221191 END IONS BEGIN IONS TITLE=CCMSLIB00013640120 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640120 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640120 SCANS=1 97.028137 75967.882812 97.034966 9860.355469 119.0354 8194.083008 136.061707 575111.3125 136.06987 53620.859375 136.088837 25767.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013640121 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640121 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640121 SCANS=1 73.028542 915.205505 82.039612 626.384705 92.023804 2337.99707 92.030968 628.011414 94.039246 2490.330078 97.027908 92278.90625 97.034813 12608.769531 97.048241 3581.137939 98.98336 5294.879883 98.989906 892.026794 109.050407 3027.025879 119.034576 32791.96875 119.042694 3938.657959 119.052338 1231.224976 119.060631 1300.889038 136.061325 573792.3125 136.069183 55795.578125 136.088516 29039.490234 136.218704 590.842896 137.057861 1117.881958 148.061737 1926.04895 178.071915 1935.412964 186.076065 703.272705 END IONS BEGIN IONS TITLE=CCMSLIB00013640122 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Fructose_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H](C(CO)=O)O)([C@@H](CO)O)O INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 INCHIAUX=BJHIKXHVCXFQLS-UYFOZJQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640122 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640122 SCANS=1 94.997986 499.357086 143.01918 449.449799 155.020233 1117.0 203.053925 3149.294922 203.064026 480.921692 END IONS BEGIN IONS TITLE=CCMSLIB00013640123 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Glucose_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@H](C=O)O)O)([C@@H](CO)O)O INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=GZCGUPFRVQAUEE-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640123 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640123 SCANS=1 82.997009 585.092896 94.998535 554.389771 124.951813 287.450012 143.020218 470.743988 182.953339 389.791687 203.050568 522.134888 END IONS BEGIN IONS TITLE=CCMSLIB00013640125 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Galactose_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@@H]([C@H](C=O)O)O)([C@@H](CO)O)O INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 INCHIAUX=GZCGUPFRVQAUEE-KCDKBNATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640125 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640125 SCANS=1 82.979004 384.816711 82.99881 912.397217 87.944832 387.140594 119.007561 375.979614 128.872009 312.75 142.943466 461.385803 143.019974 480.611115 203.054474 5163.484863 203.065201 830.013489 END IONS BEGIN IONS TITLE=CCMSLIB00013640127 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Maltose_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640127 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640127 SCANS=1 203.052765 11167.129883 305.084442 9958.449219 365.105377 181459.296875 365.117859 25303.380859 365.143158 9604.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013640128 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Maltose_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640128 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640128 SCANS=1 143.032959 600.233826 146.516052 400.125 185.043961 1142.456055 203.054016 6226.819824 203.065216 967.062988 305.085205 2850.100098 329.08963 456.038788 347.093628 502.132385 365.107025 18013.519531 365.119476 3897.3479 365.136749 1025.034058 365.151245 767.163513 END IONS BEGIN IONS TITLE=CCMSLIB00013640130 PEPMASS=527.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Maltotriose_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640130 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640130 SCANS=1 347.094543 6060.041992 527.15863 360641.40625 527.210205 18922.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013640131 PEPMASS=527.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Maltotriose_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640131 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640131 SCANS=1 85.02858 457.704895 185.041397 1861.744019 203.052399 2471.940918 203.061081 532.394775 227.044159 509.031708 245.052475 615.225098 247.008545 475.648285 252.544525 435.390594 305.082245 524.777771 347.094971 21858.140625 347.107269 4783.046875 347.127136 984.71283 347.138489 700.405396 365.105621 25748.919922 365.118652 4134.313965 365.138153 924.218323 365.150085 862.418579 467.136566 4575.154785 467.152252 961.996582 509.145233 5904.457031 509.160431 1101.103027 527.119629 1229.94104 527.157715 235067.90625 527.204163 12120.650391 527.564575 456.053009 527.684753 438.573212 527.745544 412.027588 527.885437 441.329987 END IONS BEGIN IONS TITLE=CCMSLIB00013640132 PEPMASS=527.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Maltotriose_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640132 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640132 SCANS=1 347.093811 15764.610352 365.104584 29779.380859 365.118866 5134.641113 527.155762 47605.25 END IONS BEGIN IONS TITLE=CCMSLIB00013640133 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Melibiose_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640133 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640133 SCANS=1 203.053299 21760.019531 305.085266 9324.790039 365.107056 395314.3125 365.119049 46152.21875 365.150055 22590.5 END IONS BEGIN IONS TITLE=CCMSLIB00013640134 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Melibiose_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640134 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640134 SCANS=1 143.031433 428.574402 155.020294 1159.932007 156.020584 800.973022 185.042694 3769.153076 185.052536 537.104309 203.053253 20582.849609 203.062576 3202.226074 203.075653 877.168274 203.08699 891.605774 245.05159 522.066711 245.064606 1011.666992 275.074951 1804.060059 305.085846 5001.160156 347.093781 946.844177 365.106293 77870.796875 365.119537 12345.200195 365.150055 3147.606934 END IONS BEGIN IONS TITLE=CCMSLIB00013640135 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Melibiose_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640135 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640135 SCANS=1 155.019211 969.901428 203.053421 1666.407959 365.106232 2009.340942 END IONS BEGIN IONS TITLE=CCMSLIB00013640136 PEPMASS=203.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Myo-inositol_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640136 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640136 SCANS=1 70.998398 642.036987 73.029457 435.375 82.997993 1299.098999 98.993462 402.899414 105.018967 356.765594 109.016228 348.528107 121.014191 345.260803 139.02594 363.529388 148.521759 354.816711 203.05455 3017.733887 203.062576 538.113281 END IONS BEGIN IONS TITLE=CCMSLIB00013640138 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Saccharose_20EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 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/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640138 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640138 SCANS=1 185.043274 67479.328125 185.052551 9054.970703 203.053696 129043.101562 203.063446 17715.580078 203.08667 5577.666992 365.106873 141263.296875 365.144775 7120.28418 END IONS BEGIN IONS TITLE=CCMSLIB00013640139 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Saccharose_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 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/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640139 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640139 SCANS=1 127.025063 858.013184 143.019257 924.424988 162.9888 424.252899 167.020386 660.000671 179.019531 756.531921 185.042831 19662.880859 185.052368 2847.773926 185.07019 682.022278 197.030014 1069.01001 203.053619 74082.84375 203.063324 9811.084961 203.083267 3091.113037 365.106384 8624.069336 365.114929 2009.598999 365.121429 1286.05896 365.15094 406.938995 END IONS BEGIN IONS TITLE=CCMSLIB00013640141 PEPMASS=671.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640141 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640141 SCANS=1 153.018463 6356.653809 249.149796 7896.440918 391.301849 6069.949219 409.312561 5142.289062 419.295624 6676.250977 437.306793 17843.359375 455.317413 14227.259766 483.312836 7276.84082 501.32251 10510.080078 653.333923 5807.63916 END IONS BEGIN IONS TITLE=CCMSLIB00013640142 PEPMASS=671.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640142 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640142 SCANS=1 81.070068 480.834015 83.084335 488.446411 83.086533 434.143402 95.08667 1746.906006 105.069794 636.017578 107.085251 965.414185 109.101189 977.044678 119.086281 2105.809082 121.102386 1332.885986 123.119019 414.494904 125.098549 463.12439 133.102158 1047.22998 145.101242 826.429871 149.134689 818.61731 153.019012 11021.259766 153.028107 1891.484009 157.100555 580.254517 157.103546 431.008911 159.116776 834.640076 161.133026 1318.605957 163.150558 1695.776978 165.091965 534.493896 171.027451 544.384094 173.133926 971.621399 175.148438 2256.559082 175.157135 424.21109 177.126328 553.308777 177.130081 1063.661987 177.164886 1533.047974 179.14502 480.975586 185.133514 4011.074951 185.144257 584.0 187.148178 6517.681152 187.157822 1241.717041 189.128464 1741.276001 189.1642 2282.001953 189.17247 704.264526 191.144104 1233.654053 191.181076 579.77887 193.160339 769.287415 195.1185 506.028809 199.148697 2186.629883 201.164627 3618.666016 201.17334 563.005676 203.14328 1801.800049 203.181473 812.205322 205.159973 3006.519043 205.167542 603.877075 207.13768 676.921021 211.151611 693.78833 213.164673 1264.307007 215.142639 428.627686 217.121964 643.079529 217.158401 1017.637024 219.176865 1160.005981 221.154251 1021.255981 225.161758 439.130402 225.166931 530.0 229.15892 575.043518 231.139755 757.884277 231.177078 770.33551 233.154984 1350.47998 235.131088 478.126312 235.169891 458.107513 237.164337 473.960602 241.195053 609.638123 243.139313 739.876526 245.15419 1397.022949 247.134705 428.869598 247.169846 1908.92395 247.177155 525.343506 249.14888 6326.329102 249.162643 673.38562 249.185242 556.574829 253.197144 571.112976 259.171295 848.673584 261.150787 1584.93396 263.165405 2068.979004 265.198822 592.243103 273.184357 549.166626 275.166626 494.029602 277.178009 523.218872 279.213287 403.79361 281.226929 525.161621 299.205017 413.812195 305.221771 437.010406 305.22699 401.934387 307.242126 771.423584 309.259399 497.579895 335.236298 560.393005 335.240936 441.605011 343.22879 502.203186 353.249634 1777.280029 363.267853 674.174011 363.271271 701.271973 363.310577 591.195312 371.259644 3647.001953 371.274078 415.740814 373.291229 964.040588 375.304138 541.407471 375.31073 664.757019 381.278961 1873.657959 381.295227 431.61499 381.317474 428.716797 391.300354 8625.451172 391.311127 3933.072998 403.30014 461.190491 409.310852 6033.23291 409.325409 950.169128 419.295288 10668.910156 419.307556 1789.230957 419.329224 400.177612 427.285248 1353.677002 427.318329 424.906586 437.307159 10865.459961 437.32135 1473.381958 439.324921 591.877808 447.290588 909.85968 455.316132 5654.0 455.329376 1408.331055 455.341278 405.451599 465.301941 1676.878052 483.309937 1213.155029 501.321716 630.190979 653.32666 473.08429 653.335266 459.899506 END IONS BEGIN IONS TITLE=CCMSLIB00013640143 PEPMASS=671.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640143 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640143 SCANS=1 119.085976 4325.98584 153.018723 11123.80957 185.133286 4444.401855 187.148315 5129.23877 203.144775 3831.260986 249.148941 3278.061035 391.300568 5634.562012 409.309296 3052.929932 419.295074 4125.666016 437.305969 3499.062988 END IONS BEGIN IONS TITLE=CCMSLIB00013640144 PEPMASS=833.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640144 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640144 SCANS=1 153.018967 2791.638916 249.148346 1969.979004 315.07193 4671.904785 371.257874 1657.088013 409.309235 1872.137939 419.294128 2715.055908 437.305328 6220.104004 437.317749 1537.905029 455.315125 5049.426758 465.300262 1698.339966 483.311432 4678.816895 501.320953 6760.706055 815.38562 3044.062012 END IONS BEGIN IONS TITLE=CCMSLIB00013640145 PEPMASS=833.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640145 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640145 SCANS=1 121.101273 801.454224 133.101303 676.469177 135.118042 575.935181 145.102142 507.635315 149.095963 403.288513 153.019073 3514.199951 153.028442 562.116028 153.091507 585.163513 163.112534 554.230774 171.029129 1077.084961 173.133774 818.41687 185.132141 1215.44104 187.148865 2293.101074 189.127014 882.169922 189.164017 638.128479 191.143845 1129.046021 199.149017 872.755615 201.165649 1839.255005 203.177628 621.521973 203.181396 896.32782 217.161484 451.960999 219.176758 695.293701 227.179077 750.366577 233.154404 575.222412 235.132751 891.586182 247.168869 2052.055908 249.149445 2400.721924 251.16687 580.084595 259.168915 502.947296 263.164368 785.255676 267.211029 603.628174 297.062073 443.790894 315.071289 1199.633057 353.245575 405.234589 353.251587 514.163391 354.248352 489.025604 363.269104 453.846191 371.260925 2038.350952 381.278931 864.573975 391.297516 1692.385986 391.304016 2647.86499 391.309326 751.254089 401.28479 453.937897 409.312469 1850.061035 419.293579 3498.615967 419.30957 523.169006 421.310608 1149.284058 427.287384 845.05188 437.306122 6430.414062 437.32196 1219.775024 439.324554 580.471375 447.290344 565.620178 455.316193 3433.655029 455.331604 454.771393 465.302795 701.231689 483.30899 1285.109985 483.323059 465.696014 501.322723 1506.334961 501.331207 659.965698 589.320312 421.631989 661.72937 482.349213 815.384766 567.744019 END IONS BEGIN IONS TITLE=CCMSLIB00013640146 PEPMASS=833.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640146 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640146 SCANS=1 153.017609 9052.245117 187.147324 5784.871094 201.164124 3582.084961 203.142181 2284.573975 249.147537 5235.592773 381.278259 2466.112061 391.29776 4671.935059 419.291931 4541.75293 419.299713 2189.157959 437.302948 6942.050781 455.315277 2040.680054 END IONS BEGIN IONS TITLE=CCMSLIB00013640147 PEPMASS=833.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]barrinic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42+,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-RXZVHHHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640147 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640147 SCANS=1 145.100647 454.244202 153.0177 2780.555908 171.029099 1060.417969 189.125992 659.432922 199.147003 496.38269 243.028076 401.185608 315.069672 2977.593018 315.078003 475.78479 315.083954 422.081085 437.297852 471.701599 797.376526 416.449493 END IONS BEGIN IONS TITLE=CCMSLIB00013640148 PEPMASS=833.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]barrinic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42+,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-RXZVHHHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640148 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640148 SCANS=1 153.017548 3855.544922 171.02774 848.869812 191.141937 1053.712036 315.069641 1265.875977 END IONS BEGIN IONS TITLE=CCMSLIB00013640152 PEPMASS=519.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640152 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640152 SCANS=1 173.131775 1464.454956 175.148895 824.415894 177.165817 861.014282 187.147308 1377.046021 189.127197 956.136108 189.163849 1028.089966 191.143356 2307.061035 201.162888 2969.618896 203.178589 1527.125 219.173767 992.877625 237.146118 850.595215 247.168915 2051.943115 253.141479 1333.015991 391.298615 1253.01001 437.303864 3502.011963 437.315948 1093.321045 439.32074 1036.623047 455.313721 3227.891113 483.312042 1103.064941 END IONS BEGIN IONS TITLE=CCMSLIB00013640153 PEPMASS=519.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640153 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640153 SCANS=1 105.069725 552.256714 119.084534 670.989197 133.101059 827.000305 147.117523 455.532593 153.09201 401.571411 161.094681 526.862671 161.133896 660.382874 163.146729 746.236023 175.147629 640.152893 187.037628 403.5625 187.14769 2285.076904 189.127594 604.208313 191.141891 1323.08606 191.178101 426.145599 201.163391 1870.865967 201.17041 430.709686 203.141388 588.583313 203.179047 1640.644043 205.193069 422.083313 207.13588 612.893921 235.132004 993.86438 247.167313 447.004608 419.295929 434.112 520.332886 462.444702 END IONS BEGIN IONS TITLE=CCMSLIB00013640154 PEPMASS=519.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640154 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640154 SCANS=1 105.069221 808.520813 107.085182 621.080017 117.07029 414.728485 121.10112 829.235474 131.086304 708.231628 133.065125 643.675781 133.099106 425.937714 145.102127 495.450989 161.130905 794.000183 173.131973 674.01239 201.163132 1223.036987 END IONS BEGIN IONS TITLE=CCMSLIB00013640155 PEPMASS=519.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29-,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-AOVBODNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640155 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640155 SCANS=1 131.049637 201.675003 169.100708 265.644989 174.134735 246.070801 188.916733 228.017899 190.127457 267.350006 222.124619 237.142899 413.103577 224.892899 415.686646 280.165497 428.03479 327.428589 437.243195 318.148193 443.037292 358.556 501.300812 271.845001 519.334595 387.583313 END IONS BEGIN IONS TITLE=CCMSLIB00013640156 PEPMASS=671.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylrobural_A_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C=O)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)29(32)44)6-7-24-33(3)16-23(41)28(43)37(17-38,25(33)8-9-35(24,34)5)18-48-30(45)19-14-21(39)27(42)22(40)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=XOFUZOZEMMDSEE-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640156 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640156 SCANS=1 153.017838 826.280029 163.148727 581.719971 185.136673 497.717194 201.167786 380.344513 255.214096 435.022705 307.207642 356.674988 323.201996 412.473694 389.291138 394.432098 419.292297 627.796692 435.297607 362.52301 447.290894 868.520386 447.301544 426.755096 453.30365 1011.346985 465.299652 457.222198 483.311768 1764.862061 483.319 1367.803955 501.325958 439.063812 653.327637 524.13678 653.335999 539.996582 END IONS BEGIN IONS TITLE=CCMSLIB00013640157 PEPMASS=671.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640157 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640157 SCANS=1 83.084747 1133.405029 95.084297 3093.968018 95.092545 416.781006 107.084595 671.544312 109.100677 2933.676025 109.106918 647.009583 119.084183 1368.707031 121.100586 2158.362061 121.109283 510.299713 133.101273 1347.307007 135.078461 1066.276001 135.11644 2977.037109 135.124359 442.327515 137.094162 604.814087 137.131424 514.023926 145.099808 749.28363 147.116348 1177.563965 149.13118 1436.113037 149.136917 404.056793 153.017334 20174.880859 153.026154 2520.061035 153.042801 685.034119 157.100189 510.760498 159.113754 840.664185 161.096359 568.805481 161.13121 1227.488037 163.147781 2183.26709 163.155258 487.115112 171.025314 700.563721 171.029587 768.215515 171.116028 585.230408 173.13092 3144.148926 173.141159 499.557098 175.148209 4218.35498 175.158173 524.87677 177.126709 3239.832031 177.136841 607.648315 177.16275 2977.237061 177.173172 433.055389 179.142761 490.901306 181.085144 411.0 181.121307 408.804993 183.117706 985.628174 185.130707 4643.030762 185.141373 748.64563 187.14769 13092.889648 187.157089 1489.442993 189.126709 4649.817871 189.162933 4450.5 189.172562 781.88562 191.142731 1951.68396 191.178162 1687.186035 191.184357 594.960083 193.158356 956.485107 197.131836 767.89801 199.147812 2657.384033 201.126816 416.532288 201.162964 10873.150391 201.172852 1244.714966 201.190109 450.609497 203.142166 3213.961914 203.178726 2448.774902 205.1577 3803.189941 205.167709 646.777771 205.194336 742.115723 207.138657 719.671082 208.174072 422.5 211.145844 409.260803 213.161682 1767.255981 215.139801 448.647095 215.144684 883.846924 215.180191 873.765686 217.121216 750.901306 217.157486 4003.675049 217.168686 558.828796 219.136703 1144.666992 219.170242 1142.515991 221.152969 1726.026001 223.148346 414.449005 223.169754 444.045288 225.162216 503.764893 227.179947 737.848816 229.160049 1314.052002 229.196243 426.375 231.138168 451.582886 233.152985 2868.013916 235.132431 4877.652832 235.165634 666.378784 235.171082 503.756592 237.147842 1668.274048 241.194519 551.150024 245.151657 3602.745117 245.160965 694.4599 245.165726 474.035309 245.188324 655.996521 247.132156 905.107483 247.16864 4503.219238 247.177872 1372.661987 247.204529 404.555786 249.147491 20036.439453 249.158157 6362.804199 249.17276 777.554077 249.184341 999.694519 251.17511 517.916687 251.180832 675.670471 253.192795 737.876587 259.165558 1574.791992 261.147949 1220.496948 261.183624 697.69458 263.164673 2729.821045 263.175293 719.555786 265.194244 694.960022 267.204865 429.433685 267.211334 852.612183 269.224609 467.28949 273.183502 944.852417 275.163239 1069.906006 277.179199 2142.48999 277.191162 753.280823 279.211121 418.532898 281.22406 699.579895 301.217255 405.281006 307.240631 956.345093 309.257385 2379.735107 319.241852 634.291321 323.233368 453.576599 323.237854 564.970886 325.252014 2278.907959 325.261414 403.600006 331.225128 467.489685 331.230133 465.823395 335.234131 619.104492 339.265198 518.134521 353.246887 7172.11377 353.259857 1289.08606 357.240082 779.245728 357.245392 693.21167 363.179749 401.290894 363.266663 1172.369995 363.275787 673.447083 363.307983 427.720612 365.27948 517.493225 365.286621 445.274994 369.241394 822.370483 369.276306 627.986816 369.280579 511.301605 371.257446 14210.910156 371.270813 2216.562988 371.295746 622.0 373.288788 1946.349976 373.298584 681.941284 375.178406 1111.678955 375.304657 3111.62207 375.320221 687.046875 377.193817 423.51059 377.318604 427.193787 381.279053 4725.666992 381.289307 964.477173 381.311554 445.449005 383.293304 655.986877 389.153656 617.507874 391.260956 769.917786 391.298523 22126.150391 391.336945 731.667908 392.316711 408.408295 393.314484 6826.778809 393.327454 1502.260986 397.273529 496.662292 399.28775 2033.469971 401.283112 1745.03894 401.296997 431.055206 409.271454 2716.38501 409.308899 16166.790039 409.331055 939.800476 409.347992 694.710083 409.35788 538.017883 411.32962 977.020813 419.293365 20317.060547 419.332672 765.469421 421.323029 508.385315 425.307007 768.385071 427.175598 426.01001 427.283051 10040.820312 427.297333 2087.050049 427.319702 2617.833984 437.303528 63662.671875 437.344391 2581.208008 437.393646 660.964294 438.318024 1460.946045 439.336395 1350.444946 445.289734 498.189514 445.301056 449.414001 447.289062 1090.82605 455.31427 46062.449219 455.348694 2047.671021 455.361877 1893.797974 455.412292 523.364685 455.430389 551.432617 456.326202 1924.863037 456.333649 738.571228 465.297333 5630.999023 465.311798 1229.719971 473.325958 1346.495972 483.309021 12306.200195 483.325806 2452.674072 483.34024 556.674988 483.358215 559.066223 501.319153 34964.761719 501.358093 1729.197021 501.371033 1575.055054 501.440857 415.133087 502.335022 1147.024048 561.31604 1239.140991 561.32843 808.785278 563.333557 1881.430054 563.344177 827.155823 579.33075 454.021301 589.312866 1817.381958 591.329163 3121.294922 591.345032 761.177917 607.325745 2802.522949 607.348083 497.928192 625.335693 8000.080078 625.356689 830.944519 635.319519 2822.159912 635.329956 1116.286987 635.340942 701.454529 653.329895 12969.259766 653.388611 537.367798 654.343079 602.003418 671.341187 5554.625977 END IONS BEGIN IONS TITLE=CCMSLIB00013640158 PEPMASS=671.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640158 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640158 SCANS=1 119.085533 5833.771973 153.018356 38667.441406 153.027725 5194.309082 173.132339 5763.181152 175.147873 9045.458008 177.127594 6800.793945 185.132294 12014.669922 187.148331 19312.820312 189.163971 8485.242188 199.148773 7820.806152 201.164307 17008.009766 203.143311 6746.704102 205.158997 5478.833008 217.158157 5024.513184 233.153625 5203.37793 245.15361 5889.207031 247.169388 6919.799805 249.148834 20700.240234 353.247711 5952.991211 371.259033 11610.349609 381.280182 6155.076172 391.299957 24771.369141 393.31665 5963.463867 409.311768 16505.980469 419.295654 17880.140625 427.285461 6791.795898 437.306274 31975.929688 437.320312 5565.285156 455.316437 26823.009766 455.33197 5411.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013640159 PEPMASS=671.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640159 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640159 SCANS=1 109.100548 7599.359863 119.085396 10568.540039 121.100494 7456.90918 133.100677 7909.157227 153.0177 38326.070312 173.132355 9044.907227 175.147812 10662.669922 185.132599 16628.269531 187.147995 22529.269531 189.163422 7754.836914 199.148834 8949.233398 201.163864 14575.019531 203.142395 9832.004883 249.148468 13522.110352 391.299316 15787.780273 409.309967 13540.849609 419.29425 10495.660156 437.305847 10948.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013640161 PEPMASS=851.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester_30EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640161 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640161 SCANS=1 851.269409 1758.935059 851.280762 2266.386963 851.295349 3851.634033 851.311401 4776.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013640162 PEPMASS=851.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester_40EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640162 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640162 SCANS=1 205.047684 1509.473022 851.272583 836.574585 851.306335 2182.420898 END IONS BEGIN IONS TITLE=CCMSLIB00013640163 PEPMASS=851.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester_50EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640163 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640163 SCANS=1 153.016983 678.23053 187.149948 423.225098 205.047684 1509.473022 386.125977 444.33609 402.128937 414.524292 489.159058 455.390594 851.272583 836.574585 851.306335 2182.420898 END IONS BEGIN IONS TITLE=CCMSLIB00013640164 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640164 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640164 SCANS=1 405.315735 6081.754883 451.321564 6728.098145 469.331055 21826.560547 469.345978 5095.61377 END IONS BEGIN IONS TITLE=CCMSLIB00013640165 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640165 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640165 SCANS=1 93.071274 995.340576 95.086357 1352.241943 105.070229 796.012512 107.086769 2319.628906 109.101761 1160.639038 119.085518 1074.672974 121.100456 808.0 123.117241 1059.89502 125.096375 741.152893 133.10228 1488.187988 135.118362 2584.975098 147.11705 748.918396 149.132645 1178.671021 151.113266 1081.323975 153.018356 1405.0 161.132538 996.061218 173.133133 1935.119995 175.148651 1332.067017 179.143524 745.332397 183.118271 763.132812 185.133926 1779.121948 187.148636 3563.666992 189.163895 2463.029053 191.14325 732.241821 199.15004 1426.647949 201.163788 5536.213867 201.174042 950.147888 203.143768 1965.109009 203.178864 942.353516 205.159195 1870.30896 213.164673 2032.119019 217.160217 1478.458008 219.175476 3096.412109 225.1642 811.107178 233.191574 765.375 245.154114 1008.486023 247.170715 1582.291016 249.1483 3916.417969 249.158875 710.298889 259.172119 788.057617 267.210815 805.146729 277.181152 882.371216 279.20993 756.988586 281.227509 908.928711 299.202759 734.192017 387.306091 1271.19397 389.321838 720.927307 393.278351 1110.977051 405.316345 4349.568848 405.332062 765.0 407.336609 915.312195 423.325592 4608.101074 423.338989 956.367188 433.312744 1174.137939 451.321228 2929.260986 469.332977 4683.416992 469.34787 1404.633057 END IONS BEGIN IONS TITLE=CCMSLIB00013640166 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640166 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640166 SCANS=1 81.07003 1786.307007 93.071075 1994.509033 95.085564 2703.071045 107.086761 1564.840942 109.101128 2065.121094 119.085693 1727.814941 121.101921 2625.50293 123.1166 1018.924988 131.086044 1057.0 133.101151 2760.016113 145.101974 1599.696045 149.134079 1577.822998 153.018814 1607.511963 159.116837 1627.005981 161.133499 1893.004028 173.132538 1752.130005 175.147324 1912.005005 185.133392 3495.875977 187.149017 4005.008057 189.1651 1630.906006 199.148407 2004.484985 201.164474 2461.235107 203.143448 2366.946045 203.179382 1559.118042 205.158768 1286.093994 213.165268 1271.026001 217.15976 1211.261963 219.173981 1756.271973 231.17424 1157.140991 249.149841 1111.151001 405.316833 2107.655029 423.327087 1340.003052 469.332672 1028.667969 END IONS BEGIN IONS TITLE=CCMSLIB00013640168 PEPMASS=819.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640168 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640168 SCANS=1 153.017761 17834.679688 171.028748 5816.046875 315.070892 40553.660156 315.082733 7686.059082 451.321014 10379.620117 469.331421 23339.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013640169 PEPMASS=819.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640169 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640169 SCANS=1 153.018295 27549.619141 171.029114 8016.320801 315.070801 22904.619141 315.080933 5041.319824 451.320953 5185.376953 469.332214 13172.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013640170 PEPMASS=819.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640170 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640170 SCANS=1 153.018295 41077.898438 153.026596 5693.382812 171.028427 8800.319336 315.070496 9123.072266 END IONS BEGIN IONS TITLE=CCMSLIB00013640173 PEPMASS=527.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Arjungenin_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=IFIQVSCCFRXSJV-NWCCWSSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640173 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640173 SCANS=1 483.343658 2898.679932 483.357971 543.110413 483.366516 489.0 527.334534 26935.300781 527.350586 6270.39209 527.373352 1117.322021 527.388367 1223.464966 528.328125 682.061401 END IONS BEGIN IONS TITLE=CCMSLIB00013640174 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640174 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640174 SCANS=1 405.316803 2336.235107 423.328735 2666.336914 451.322693 4268.379883 469.332306 11081.730469 469.34491 2990.884033 END IONS BEGIN IONS TITLE=CCMSLIB00013640175 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640175 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640175 SCANS=1 95.084892 634.316711 109.102791 781.844116 123.116898 587.384583 125.098434 523.388428 147.116776 1383.458008 149.13269 532.224976 153.019012 2140.759033 161.135147 471.903809 173.132919 543.943298 177.16423 406.034485 185.134445 616.302002 187.149765 1710.110962 189.164505 1067.194946 191.142822 851.218628 201.165833 1539.323975 203.144547 453.421509 205.159454 818.053223 213.165756 1020.320007 215.144791 416.662415 215.179108 794.029175 217.158096 740.216125 219.174667 711.82843 230.162613 405.368408 241.196701 748.007324 245.153412 713.620789 249.149475 611.177917 365.28479 428.473694 405.316376 2277.636963 405.328064 600.533081 407.329376 1217.477051 423.325409 1094.098022 423.338806 535.421082 433.310028 1029.692993 451.317596 982.707092 451.32785 720.042114 469.33136 1925.03894 469.33786 794.884705 END IONS BEGIN IONS TITLE=CCMSLIB00013640176 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640176 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640176 SCANS=1 119.085732 1240.89502 121.102539 1001.791992 123.11673 755.213684 153.019165 1449.228027 173.131378 943.019775 185.13298 1174.93396 187.148697 1607.18103 201.164612 1343.842041 203.141891 776.066528 405.312195 1073.889038 423.328979 720.721985 END IONS BEGIN IONS TITLE=CCMSLIB00013640177 PEPMASS=698.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl_20EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640177 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640177 SCANS=1 249.147476 7229.669922 437.304047 19677.009766 437.316589 5857.174805 455.314331 52978.480469 473.32489 38446.359375 483.308167 8506.646484 501.320007 26910.839844 635.376526 7641.903809 END IONS BEGIN IONS TITLE=CCMSLIB00013640178 PEPMASS=698.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl_30EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640178 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640178 SCANS=1 83.085304 890.292114 85.027084 807.476379 95.085594 1968.0 99.079773 633.614624 105.069901 1170.534058 105.07653 478.25 107.085487 1218.508057 109.101128 3301.236084 109.109268 681.22229 111.118073 427.225006 113.057671 605.911926 119.08567 2834.021973 119.09417 609.58783 121.101295 1401.616943 123.117645 570.920227 131.085526 585.937927 133.101196 1652.380005 135.079971 763.057129 135.116974 1966.682007 137.094574 763.111084 137.132889 881.222778 145.049591 1006.208008 145.100815 2688.595947 145.106125 453.695312 147.116547 1295.223022 149.097748 725.906372 149.132187 1345.337036 153.09169 585.900879 157.099442 497.920105 159.117035 1691.45105 161.096268 935.115112 161.132797 2395.018066 162.076035 1354.75 162.083862 403.184204 162.135727 767.711975 163.147751 2445.102051 163.154221 427.112091 171.116806 1219.265015 173.132767 3981.625 173.142517 675.012085 175.110214 826.387817 175.147873 4101.934082 175.157333 896.061218 177.128342 3095.879883 177.164139 2271.449951 179.143646 1587.327026 179.153763 552.578491 180.086304 981.009827 181.085724 492.665497 181.122849 678.099487 183.117279 569.654419 185.133072 5988.217773 185.142288 964.608704 187.148666 11283.580078 187.157303 1647.10498 189.089935 416.792389 189.126846 1412.008057 189.164154 4451.012207 189.174957 726.593506 191.143097 7406.15918 191.179398 1233.504028 193.160904 455.33609 195.136963 500.335297 197.132736 544.14978 199.149078 3032.240967 199.157501 590.006226 201.128128 483.321411 201.164505 7736.76416 201.174942 1685.217041 203.142471 2696.052002 203.153442 741.281311 203.180252 5116.250977 203.190002 822.07843 205.122025 854.446106 205.158691 4521.992188 205.17009 921.896301 205.19487 746.50177 207.136124 1228.604004 207.13974 686.208679 207.14772 462.079987 207.174438 643.392578 209.133026 437.011414 209.154251 1069.89502 211.145523 433.059204 213.163834 4355.991211 213.174271 527.380188 215.143188 537.0 215.178864 1235.406982 217.121826 496.646301 217.158661 2097.389893 217.167908 537.818604 219.138382 1214.369019 219.173355 1091.317017 221.154404 1579.842041 223.169144 1428.406006 227.178528 941.92157 229.158936 1031.421997 229.194916 690.581787 231.138077 835.945984 231.176132 873.422607 233.153244 1640.046021 233.191696 415.25 235.133575 1349.572021 235.150055 410.563202 235.169022 898.93158 237.148972 1014.942993 237.167175 557.388794 239.180969 677.049927 241.196075 983.568909 243.137955 540.120178 243.175095 556.840881 245.153793 4553.766113 245.166061 652.937988 245.192032 406.368408 247.169678 7679.698242 247.176987 1622.05896 249.1492 14672.450195 249.161041 3718.466064 249.171387 658.200012 249.176758 597.012085 249.186554 1007.731018 251.181793 420.333313 253.177536 419.142914 253.195068 1228.444946 255.173889 788.160706 259.169464 5782.970215 259.181396 860.038513 259.206238 490.311188 261.148682 1165.224976 261.18692 749.000916 263.164856 2377.012939 263.176178 486.712708 267.209717 1328.295044 269.224365 531.04541 271.172455 403.135315 273.178192 413.328888 273.18576 2331.582031 275.16333 416.0 275.200562 644.728882 277.17926 1632.604004 277.194977 572.000916 285.18277 483.721985 285.2211 538.309082 299.201935 1228.636963 307.242432 1607.598999 309.226013 435.695496 309.259308 1994.649048 309.271545 624.111511 311.198273 466.113403 311.204926 416.072601 319.225769 407.409698 319.245728 428.693207 325.21701 679.985107 325.222351 417.633087 325.253204 1722.103027 325.265076 434.646515 335.239655 414.34259 335.27652 451.339294 345.24527 559.609619 349.218903 439.005188 351.231293 778.605774 353.248047 4086.908936 353.261963 793.910217 357.242706 620.410522 363.26886 1335.918945 363.304504 1134.02002 369.242706 809.075073 371.258667 10757.330078 371.273346 1712.584961 371.305267 406.614502 373.289093 2090.271973 375.306885 3058.993896 377.323334 598.315002 381.27951 3581.851074 381.295593 594.713074 381.314667 513.96698 383.256683 607.323181 391.300629 16886.119141 391.312439 8919.349609 391.333038 653.714294 391.345612 635.031372 391.352142 458.720001 393.328369 988.499023 397.273254 620.281677 399.288971 2018.968994 401.279449 591.682617 401.287903 417.532593 409.27536 1873.150024 409.309967 17696.070312 409.322876 9043.564453 409.340485 808.275024 409.34613 596.839478 409.356018 650.111511 411.290741 414.982086 411.339294 496.062103 413.271088 661.26062 415.28595 503.257507 419.29538 12921.25 419.309387 6357.73291 419.331146 687.599976 419.344208 485.372589 427.286072 4088.73291 427.302826 1129.057007 427.320892 3908.508057 427.333344 1092.223999 437.305542 46828.109375 437.351868 1780.614014 437.395172 417.566711 437.41507 424.278992 438.327515 500.223694 439.336639 861.648499 447.289856 1322.01001 447.300629 474.417603 455.316254 62873.019531 455.358459 2307.919922 455.428345 434.450409 456.33606 689.084229 457.337921 776.145386 465.301422 3729.815918 465.314117 655.225281 473.32724 14625.389648 473.343719 2767.509033 473.365417 540.406921 473.379822 573.0 483.311371 5140.757812 501.321564 8925.476562 501.338348 1972.926025 501.358063 438.554688 627.349121 430.472809 635.37915 2717.163086 635.395081 733.188782 END IONS BEGIN IONS TITLE=CCMSLIB00013640179 PEPMASS=698.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl_40EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640179 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640179 SCANS=1 109.100967 5641.707031 119.085342 6233.295898 133.100891 5256.845215 135.117096 5422.666992 173.132355 11034.269531 175.147995 11583.110352 185.132645 9922.305664 187.148041 18659.779297 189.163895 5781.228027 191.143051 11074.120117 199.148117 5292.206055 201.163773 15313.459961 203.143372 6922.078125 205.159134 8120.702148 247.169495 6362.923828 249.148788 16829.839844 259.169373 5517.439941 371.257904 5389.728027 381.279053 5218.708008 391.299286 22120.130859 409.310547 19546.699219 419.294525 14302.94043 437.304779 21868.380859 455.315308 22024.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013640180 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_I_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640180 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640180 SCANS=1 201.161316 336.307709 219.177383 432.125 373.274445 348.841187 405.317383 578.702515 407.329346 329.986206 407.337006 678.705078 451.319519 461.063293 469.300995 317.112488 469.330078 914.843079 576.101379 510.333313 631.385559 1674.168945 631.398071 423.767914 819.245544 398.689697 819.257751 544.785522 819.282471 963.253784 819.292664 427.227814 819.325745 358.155212 863.062134 509.071411 END IONS BEGIN IONS TITLE=CCMSLIB00013640181 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_I_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640181 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640181 SCANS=1 159.114563 263.142914 159.118469 202.266693 161.132004 277.458313 173.096817 240.044998 175.036636 259.142914 187.147766 257.652893 203.145081 241.8918 205.157089 472.222687 217.16069 210.242599 231.137192 276.923096 249.148453 440.019287 305.222778 208.183807 315.120667 207.347198 347.275146 397.038788 387.306702 226.125 395.33551 205.604996 433.312622 269.066711 469.328156 375.890015 569.066956 259.132385 729.262634 384.153809 739.258423 320.350006 819.249512 302.125 819.266785 383.585785 819.286865 853.272705 819.297668 202.022705 819.310425 506.555695 819.318726 242.165298 819.337402 308.656586 END IONS BEGIN IONS TITLE=CCMSLIB00013640182 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_I_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640182 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640182 SCANS=1 105.070877 220.399994 109.102554 336.570587 145.100876 376.669098 153.017624 520.515198 159.116425 248.532898 165.090775 212.350006 187.147629 237.360306 189.163177 408.643707 201.164627 478.756409 203.144485 219.625 203.177872 261.728485 211.150375 357.678986 231.208405 281.066711 729.047607 273.408813 819.281128 250.875 819.3078 332.008911 END IONS BEGIN IONS TITLE=CCMSLIB00013640183 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_II_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640183 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640183 SCANS=1 153.018082 5697.173828 171.028793 6555.87207 187.147873 5254.332031 201.164169 5919.183105 203.179184 5191.040039 205.159332 6290.050781 221.15332 7309.775879 247.169617 5038.188965 249.147827 5361.336914 315.071106 16849.699219 405.315857 13736.450195 407.331818 5889.282227 411.290436 7172.62207 423.325531 11617.330078 433.30899 8884.961914 441.335876 5219.106934 451.320282 30340.810547 469.33139 69124.453125 487.339905 6199.888184 631.384094 30526.869141 631.402954 6081.324219 819.416504 5072.716797 END IONS BEGIN IONS TITLE=CCMSLIB00013640184 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_II_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640184 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640184 SCANS=1 105.070198 814.696228 107.085297 2263.270996 109.101364 2395.393066 109.108719 631.796204 111.080833 1437.417969 119.084946 2785.960938 119.092316 670.000183 121.100601 880.32843 123.079086 506.469513 123.116028 1171.178955 125.096893 3901.013916 127.038391 627.002075 131.085464 664.5 133.101196 1906.017944 135.116592 1836.162964 137.09552 789.648499 137.132156 1138.873047 145.050919 512.306274 145.100128 1268.03894 147.116928 1792.761963 149.095581 533.48999 149.132294 4060.466064 151.111862 848.332092 153.018036 10319.419922 153.026108 1348.969971 159.117065 1823.810059 161.133102 3824.677979 163.148209 1562.077026 165.125412 600.116028 171.028534 2197.343994 171.038681 547.349487 171.116028 535.011902 173.131851 4069.862061 173.140533 696.032227 175.111511 755.001404 175.148956 3836.60791 175.156738 699.588318 177.128326 632.121216 177.163712 3104.3479 177.170685 619.026184 179.108459 507.515289 181.049393 689.510315 185.132034 2528.568115 187.148392 7596.73291 187.157608 1313.009033 189.163116 4872.282227 189.171692 718.822327 189.175003 809.450012 191.105804 525.008423 191.14183 1627.996948 191.180237 1188.645996 193.155396 502.673492 193.161438 654.401001 197.132843 585.968811 199.148697 3803.846924 199.15889 511.269897 201.164078 9184.006836 201.17392 1201.402954 203.143311 3103.60791 203.152054 570.451111 203.179855 5581.686035 203.189331 687.128479 205.158478 4664.780762 205.16571 758.215027 205.171051 738.392273 207.173462 1341.297974 213.164368 2918.376953 215.179153 1497.176025 217.159225 3483.193115 217.168762 535.633179 219.138367 685.809875 219.175247 2184.0979 221.153778 2967.875 221.163162 631.642883 223.171097 547.056213 231.138245 731.351379 231.174973 1800.223022 231.209839 583.533875 233.152832 787.92157 233.158173 671.653076 233.190903 599.853821 235.169281 1320.208984 241.194183 821.313721 245.153854 3122.00708 245.163498 728.243408 245.189819 1150.534058 247.169724 7491.490234 247.182449 871.297302 247.204956 550.290894 249.148376 5313.176758 249.178619 809.109375 249.183762 753.280518 251.163498 618.0849 257.18808 838.400024 259.168243 1093.927979 260.172424 678.582581 261.149414 816.136292 261.182526 507.421906 263.165588 1937.061035 263.177338 890.498291 273.184387 1529.484009 275.16391 1078.27002 277.17215 522.026184 277.18045 1051.472046 279.046844 643.73999 279.052917 524.019409 285.180786 501.380096 287.19986 1040.453003 291.210327 518.798523 297.059784 1371.420044 297.07016 555.98877 299.197662 709.618103 299.204407 606.508484 301.213684 566.0401 315.071991 7481.342773 315.085785 1115.791016 317.210205 671.163818 323.273651 775.288513 327.270844 591.126404 331.232147 632.515625 339.232758 690.023682 341.246704 703.335327 343.227264 846.335876 347.273041 1426.069946 351.267639 521.521912 355.262665 1324.051025 356.264679 715.420776 357.239319 523.731628 365.282074 653.059814 369.241486 531.030029 369.280273 3029.862061 371.256439 811.362671 373.273376 1743.223999 377.320923 697.491821 387.287445 1035.30603 387.304901 3066.975098 387.311493 977.009827 389.317169 932.2677 393.279205 4272.51709 393.29303 757.453125 393.314056 1095.729004 405.315033 12989.0 405.329071 7503.980957 405.348663 544.288025 407.346893 676.501709 411.289612 3976.512939 411.303772 570.315186 413.305847 504.009613 421.308807 1785.524048 423.326324 11088.94043 423.343414 1675.397949 423.351257 667.15918 425.343201 1143.900024 433.309998 6423.539062 433.325073 1590.82605 439.321686 2892.26001 441.335693 1926.560059 441.344788 758.145203 451.321136 17244.869141 451.348358 610.69397 451.356781 854.913879 451.369873 740.641113 452.330353 807.362671 469.331146 21030.539062 469.345642 4314.069824 469.368256 999.605225 469.377991 743.835876 469.383667 672.820007 470.326813 977.920715 487.341461 1678.796021 631.38324 8063.301758 631.400391 1871.801025 639.351135 836.0495 819.30658 518.095276 END IONS BEGIN IONS TITLE=CCMSLIB00013640185 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_II_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640185 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640185 SCANS=1 107.084908 3595.226074 109.100975 2819.835938 119.085808 3269.501953 121.101318 3010.214111 133.101257 3001.625977 135.117096 2313.333984 145.100372 2110.564941 147.116547 3170.246094 149.133194 2446.020996 153.018402 7727.289062 159.116623 2061.077881 161.131699 4674.664062 163.147293 2152.569092 173.132874 3712.0 175.146896 2750.668945 185.13266 3489.856934 187.14801 5539.865234 189.163467 2713.800049 191.144257 2006.505005 199.148102 4842.895996 201.163528 5998.453125 203.142838 2708.325928 217.158401 2104.88208 405.315002 2819.311035 423.325439 3002.150879 END IONS BEGIN IONS TITLE=CCMSLIB00013640186 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640186 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640186 SCANS=1 187.147644 2846.028076 203.179428 2245.138916 205.159958 2351.672119 405.314423 6901.838867 407.331207 2401.0979 423.323914 3219.735107 433.311615 2915.620117 451.320648 8916.140625 469.331055 7268.464844 469.345062 2174.197998 631.38324 6591.698242 END IONS BEGIN IONS TITLE=CCMSLIB00013640187 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640187 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640187 SCANS=1 81.070389 673.163574 83.048546 911.910217 83.086845 592.177979 93.069328 602.002991 95.085938 945.682312 105.069145 1007.385986 107.085129 1524.129028 109.101166 1374.01001 111.080833 470.868896 119.085205 477.875 121.101051 530.195679 125.096062 2681.246094 133.100647 1824.389038 137.096115 733.090515 145.100388 764.488403 147.116577 1391.110962 149.132217 1913.006958 149.141373 450.923492 151.110764 1191.737061 153.01857 1531.411987 157.1008 455.024994 159.116669 1621.786011 161.133057 3450.114014 161.142258 732.97998 163.110489 468.565399 163.14772 1941.561035 171.028702 1335.100952 171.117004 507.951294 173.1315 1854.004028 175.147583 1674.27002 177.163483 1264.531006 177.172546 595.357971 183.116699 572.19458 185.132553 2713.741943 187.148071 5237.231934 187.157364 822.051086 189.164566 2984.048096 189.175552 497.521088 191.143326 1409.636963 191.179596 1020.763977 193.158066 442.812805 197.133194 662.826477 199.1483 1983.748047 199.154556 415.254211 201.163559 7975.205078 201.172989 878.527283 203.142136 1717.352051 203.179153 2318.072998 205.159119 1771.557983 205.170959 466.187286 211.148422 769.946594 211.169434 524.410095 213.164825 1360.702026 215.17923 1561.963013 215.188629 406.0401 217.160034 1212.848022 217.170563 497.189514 219.175278 2509.653076 219.187119 485.751587 219.21228 542.720215 221.154037 681.73761 227.179321 824.723083 231.172989 917.725891 233.151703 702.201721 233.18927 609.05188 237.149246 422.347198 239.180237 437.759308 241.197311 812.27417 243.17363 530.768677 245.152588 2087.620117 245.163696 668.44519 247.169235 2678.073975 247.178909 401.537811 249.147873 4044.687988 249.158478 495.102295 249.186539 592.33551 255.172363 627.418213 259.171082 1000.070007 263.16391 512.43042 267.210083 1223.848022 271.204956 422.005493 273.184601 839.440186 277.17746 1927.541016 277.184021 480.636414 277.190796 462.531891 281.226532 495.011414 283.171722 495.088898 283.207458 414.197601 297.184418 588.560608 309.255737 847.242371 313.214081 435.003601 327.230988 986.799194 347.277496 459.326508 349.28775 613.480774 351.234711 452.211212 351.270203 676.545471 353.244995 493.371185 363.305267 540.398987 365.283417 693.003418 367.260803 452.911407 369.242035 597.363892 369.277405 751.241882 377.318848 408.840912 387.302826 1941.875 387.31604 466.429901 389.318085 714.043823 393.277893 2014.909058 393.287811 581.563171 405.314789 9488.444336 405.327911 1834.223999 407.327942 2720.179932 407.343719 656.939392 409.311127 442.289612 411.287628 761.780518 411.293121 515.995728 412.294342 474.734711 421.309143 864.923279 423.325317 7330.779785 423.339447 1371.621948 425.303955 416.864197 427.320007 525.208313 433.305817 4124.14209 433.313538 2088.014893 433.324677 678.186829 439.323883 1171.411011 441.332581 543.75 441.340973 579.9422 451.319153 9237.630859 451.336243 1854.333984 469.330719 5680.520996 469.344147 1254.547974 631.383789 2331.916992 END IONS BEGIN IONS TITLE=CCMSLIB00013640188 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640188 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640188 SCANS=1 95.086098 3865.5 107.085495 3032.262939 119.0858 3580.417969 145.101135 3598.983887 161.132217 3019.350098 175.148239 3417.056885 185.131683 6018.897949 187.148361 5969.76123 189.162552 3716.269043 199.147705 3908.186035 201.163727 7598.045898 203.142151 4204.366211 205.157074 3176.709961 213.164902 3605.780029 219.174362 3305.335938 249.148743 4353.611816 405.31424 9619.775391 407.330505 3393.914062 423.324707 6804.644043 451.32135 4646.321777 469.329437 3368.998047 END IONS BEGIN IONS TITLE=CCMSLIB00013640192 PEPMASS=503.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640192 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640192 SCANS=1 167.072113 176.361099 169.083572 175.333298 169.091751 141.75 175.110687 153.75 187.15004 381.097809 189.164627 191.0 195.009354 364.034088 299.127441 122.375 324.804291 225.083298 403.296875 107.281303 421.269287 157.796097 440.287018 225.204498 453.301514 340.803589 457.321259 202.531296 485.296295 252.112503 503.153168 209.25 END IONS BEGIN IONS TITLE=CCMSLIB00013640193 PEPMASS=655.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,19-Dihydroxy-23-oxo-3-[(3,4,5-trihydroxybenzoyl)oxy]olean-12-en-28-oic_acid_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H50O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,18,23-26,28-29,39-43H,8-14,17H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=RUNVSEADKFBSKC-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640193 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640193 SCANS=1 153.018326 29151.320312 173.132492 5823.240234 187.147461 11373.280273 189.163437 6662.169922 191.14296 6290.742188 199.148697 6361.086914 201.164017 6042.800781 203.142303 8919.193359 205.158081 5540.521973 217.159042 5931.64502 219.137878 8647.245117 235.168793 5076.041016 245.153366 5235.151855 247.168625 6271.891113 249.14859 18512.830078 327.231506 6543.878906 371.257294 5406.916016 403.299164 12532.049805 405.314972 5169.016113 411.288452 6120.923828 421.310059 35619.128906 421.323334 6036.345215 431.292908 8000.466797 439.32074 11283.070312 449.304871 24860.810547 467.315033 77945.148438 467.3302 13053.860352 485.325623 18338.369141 637.336548 22279.130859 655.347717 11709.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013640194 PEPMASS=655.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,19-Dihydroxy-23-oxo-3-[(3,4,5-trihydroxybenzoyl)oxy]olean-12-en-28-oic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H50O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,18,23-26,28-29,39-43H,8-14,17H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=RUNVSEADKFBSKC-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640194 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640194 SCANS=1 71.049095 405.011414 79.017738 1394.338989 81.069565 2377.768066 83.048454 1129.879028 83.053932 479.497101 83.084503 1848.102051 83.089554 500.256989 85.02919 503.919098 85.062408 543.285522 93.069481 1749.16394 95.048805 3867.331055 95.05558 975.69342 95.08493 4246.375977 95.091232 1008.086975 97.063744 1030.146973 97.100731 704.104614 99.081398 534.09137 101.058548 947.119812 105.06881 1405.61499 107.085388 2716.323975 107.092751 734.000488 109.027084 626.182617 109.06395 2596.604004 109.070778 404.965698 109.100578 2808.762939 111.080963 570.586975 115.075859 663.000488 119.084763 5772.672852 119.093483 528.451416 121.065781 467.97049 121.101021 3946.174072 121.108917 659.655518 123.079979 3032.001953 123.087708 416.654297 123.116524 2205.672119 123.123611 475.528992 125.02285 507.99411 125.095581 1985.06897 127.038567 1460.125 131.085831 1959.261963 133.101013 8271.763672 133.108154 1501.477051 135.116333 4218.745117 135.12413 817.310181 137.095734 643.133179 137.131882 1388.801025 139.110764 607.321594 141.087387 439.289398 143.084076 530.973083 145.100784 4148.831055 145.109222 755.281982 147.116287 4855.035156 147.125671 815.246216 149.09436 1191.5 149.097839 856.455322 149.132278 3517.457031 149.140549 585.166504 151.110229 585.230774 153.017761 42384.25 153.025879 6021.914062 153.037323 1428.13501 153.046387 1714.380005 153.089752 792.121521 157.100143 2253.290039 157.110016 545.776184 159.116531 5948.007812 159.125366 798.003784 161.095779 934.882874 161.132172 5160.338867 161.140594 682.613403 163.075378 725.285522 163.110336 1077.541992 163.147186 3610.314941 163.152451 884.551697 163.157074 491.282013 165.091522 488.453705 165.127762 998.843201 167.10611 514.338013 169.100876 637.847717 171.028107 6954.649902 171.037674 1156.258057 171.116776 2207.019043 173.097946 516.066711 173.132156 8040.532227 173.141235 1234.322021 175.11232 1158.17395 175.147644 5218.092773 175.156723 742.025024 177.088104 653.218323 177.12709 3875.659912 177.137634 578.299316 177.1633 3521.230957 177.172485 731.877808 179.14296 1515.222046 183.11676 1020.60199 185.131836 10425.849609 185.141022 1938.05896 187.109848 568.481506 187.113541 464.673615 187.147552 16091.459961 187.158035 1977.509033 187.175583 556.107788 189.1259 2243.235107 189.163513 10317.780273 189.173981 1823.880005 191.106491 828.742493 191.142532 5532.51123 191.151581 1128.119995 191.177628 679.123596 193.121857 1074.55603 193.157806 922.162476 195.136169 947.155884 195.139542 656.02887 197.131927 2871.177979 199.147736 6502.785156 199.154388 1005.538025 199.158646 926.906128 201.127594 975.628479 201.133896 420.438995 201.163055 11206.299805 201.172821 2010.920044 201.197586 405.801697 203.142593 11571.25 203.152695 1886.001953 203.179092 3888.506104 203.190155 591.790588 205.15799 5925.111816 205.167877 1053.633057 205.192978 464.14679 207.139648 878.862671 207.173874 1199.168945 209.127853 647.929871 209.132324 639.737122 209.153183 2506.488037 209.164551 431.156311 211.146393 1763.922974 213.127365 838.005005 213.163803 3998.883057 213.1745 922.419922 215.142334 3731.988037 215.153076 879.0 215.179184 1520.886963 217.122879 1084.473999 217.157944 8013.834961 217.167999 1085.11499 217.192642 635.640625 219.137772 3701.763916 219.172577 1857.696045 219.176834 797.075012 221.13266 489.694489 221.153809 3054.659912 223.167694 942.900208 225.165054 1209.662964 227.14061 837.172119 227.179016 1886.680054 227.191254 600.259705 229.157288 2381.314941 229.168793 420.887604 229.195572 1249.552002 231.138138 2506.343018 231.173859 2999.114014 231.185287 542.031311 233.152756 4452.301758 233.160614 455.43219 233.164612 601.570312 235.167999 2682.39502 235.180481 495.227692 237.15062 604.119995 237.160904 1289.95105 237.182388 642.639709 239.178589 2784.39209 239.191513 417.077087 241.156708 578.611328 241.159775 495.034302 241.193207 434.36499 243.173203 840.392822 245.152542 4801.339844 245.16394 645.431885 245.188858 428.115814 247.132889 1334.791992 247.169006 4196.507812 247.179047 602.888916 249.14772 15091.030273 249.16008 3528.980957 249.182159 621.263184 250.354309 475.202606 251.166824 410.05899 251.177948 1376.295044 253.071716 684.898926 253.195175 2175.584961 255.13797 410.002197 255.174042 842.048889 255.207153 887.377502 255.212357 410.946411 257.154297 443.719086 257.189972 469.200714 259.169098 1179.76001 259.202881 472.473602 259.207703 608.883423 261.148346 1359.640015 263.162231 3477.822998 263.174805 1175.343018 265.179596 441.358307 265.19278 1222.43396 267.210052 1160.819946 271.166016 611.828003 273.18158 1226.739014 273.187408 836.968872 275.162567 1202.246948 275.180328 639.988281 277.180023 1389.889038 277.194183 475.520813 279.207855 701.666687 281.226379 3512.156006 281.239899 638.392517 283.240448 588.0755 285.184601 1950.546997 289.195374 559.367371 291.208862 1270.130005 291.214508 465.352905 293.228912 927.136414 295.202026 416.688202 297.18515 546.609924 297.221161 732.663696 299.200012 1861.708008 299.235168 1157.685059 299.242096 414.147888 301.186615 427.564392 305.223297 654.077026 305.228882 529.028015 307.202576 540.35791 307.240295 2226.691895 307.249847 707.704712 309.220856 958.656494 309.258942 944.489624 311.196442 611.786377 311.202454 463.845001 311.236053 434.421906 319.242432 791.53717 321.256622 1322.457031 323.236389 471.76651 323.269226 815.636475 325.218506 784.206909 325.250824 1021.419983 327.23114 4279.224121 327.245483 832.765686 327.263367 508.180115 329.225677 757.807617 331.243134 512.308899 333.254822 846.96582 339.230408 884.20929 343.224335 548.187988 343.240234 701.0 345.239136 805.359985 345.256561 917.561401 347.232544 621.078186 347.237823 524.455688 347.243011 492.355286 347.26767 423.010406 347.272736 500.522614 351.224701 445.381714 352.238464 874.86261 353.24588 4025.047119 353.26236 803.180115 363.229187 644.066711 363.264343 1072.457031 363.269135 845.904297 365.247375 1079.55603 365.258728 444.128998 365.281189 2511.045898 365.295837 655.008606 367.262665 1880.202026 367.269867 494.048096 371.256531 3087.613037 371.271729 505.050598 375.303467 1616.703979 379.261597 1516.124023 379.271454 437.22879 381.27829 652.140625 383.292267 1421.869019 385.273499 400.1315 385.288208 2105.058105 387.175598 448.188812 387.182098 684.923401 387.306213 460.562897 391.261169 1400.61499 393.279327 542.53717 393.314636 2235.808105 399.247467 552.412292 403.299011 10121.990234 403.316498 1272.88501 403.327179 489.914093 405.312958 2718.655029 405.328918 694.011475 409.27002 834.823181 409.278168 793.727417 411.286774 2425.413086 411.321777 819.137573 413.285645 552.457214 419.290344 427.25 421.308289 20431.689453 421.33725 701.987671 421.344849 785.780518 421.355408 834.240112 422.320099 482.695587 422.328339 444.810089 423.282867 547.373291 423.290222 459.164886 423.326599 1990.949951 429.300507 473.254486 431.279327 419.868103 431.28833 2499.98291 431.295013 3278.324951 431.304657 967.680176 439.318329 4438.004883 449.304718 11462.94043 449.31897 1620.598022 449.356049 413.969788 457.325439 634.213379 467.313721 13162.05957 467.331268 2374.283936 467.345978 706.512817 467.360626 614.003418 485.323151 4632.133789 485.342743 483.096405 572.874756 460.384613 619.326294 697.598816 637.3349 3144.35498 637.356506 639.777771 655.321289 413.449585 655.339294 815.714722 END IONS BEGIN IONS TITLE=CCMSLIB00013640195 PEPMASS=655.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,19-Dihydroxy-23-oxo-3-[(3,4,5-trihydroxybenzoyl)oxy]olean-12-en-28-oic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H50O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,18,23-26,28-29,39-43H,8-14,17H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=RUNVSEADKFBSKC-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640195 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640195 SCANS=1 95.049019 5547.841797 95.085663 7109.509766 119.085808 10842.669922 121.100586 7046.898926 133.101379 9050.491211 145.101883 5316.334961 153.018723 43693.0 153.026489 5588.773926 159.116837 7221.87207 161.132416 7008.936035 171.02861 5482.417969 173.132751 8585.814453 175.149094 6914.862793 185.132492 11159.019531 187.148666 9862.676758 189.164185 6926.803223 199.148575 8945.05957 201.164261 12367.589844 203.14357 11439.519531 217.158829 5618.690918 249.149261 6991.13623 403.300293 5742.325195 421.310425 7694.208008 END IONS BEGIN IONS TITLE=CCMSLIB00013640196 PEPMASS=981.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640196 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640196 SCANS=1 97.028442 644.81189 125.09481 707.772888 127.037476 681.648926 153.017929 7275.837891 153.026398 1489.286011 161.131332 547.321777 171.028351 3411.478027 171.037933 690.347229 201.160492 451.270294 203.143402 546.156311 203.178391 1095.395996 205.159256 827.767883 217.195969 502.25351 221.152939 917.75293 227.180038 576.593811 247.167389 1311.286987 247.17247 482.121185 259.166138 485.045013 279.04892 2141.325928 279.061066 569.68158 297.061676 2103.208984 297.073212 510.294586 315.070984 37544.148438 315.08252 5080.900879 315.107178 1497.168945 333.082916 970.358521 343.06076 413.185303 355.267334 425.387909 365.284119 507.191101 387.304626 565.944519 405.31488 1220.620972 407.325867 570.012512 407.333313 1544.515015 421.309662 457.390594 423.324921 1631.613037 423.341248 576.376282 425.343994 874.441406 433.31012 1312.915039 439.31662 634.359985 439.32309 849.536377 440.325104 493.625 441.33252 409.134613 443.349579 606.580017 443.35495 646.532593 451.31897 8821.483398 451.332794 2336.274902 469.330963 16931.830078 469.344238 3720.334961 469.366913 666.003296 469.378906 743.25 477.122375 1884.144043 477.135742 558.090881 487.341309 4244.460938 505.350128 4721.948242 505.359589 856.592712 505.367615 1123.223999 513.32074 585.92511 577.352783 773.014282 595.360901 628.219116 631.384277 3124.393066 631.403992 579.019409 657.359802 742.623291 739.389587 406.002808 747.377441 550.03772 765.384949 962.213318 765.3974 760.818787 783.382751 682.456116 783.396179 1484.489014 783.402527 1504.22998 801.404541 3656.547119 819.415894 7421.532227 819.434631 2507.416992 963.453003 992.320984 963.465515 464.001801 981.468933 7761.870117 981.489624 1750.232056 END IONS BEGIN IONS TITLE=CCMSLIB00013640197 PEPMASS=981.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640197 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640197 SCANS=1 153.017349 18328.429688 153.025986 3540.322021 171.028061 8303.230469 279.047882 4067.000977 297.060028 5182.560059 315.070038 37470.621094 451.320129 10354.469727 469.330109 15170.599609 469.34375 3178.055908 487.342346 3111.438965 END IONS BEGIN IONS TITLE=CCMSLIB00013640198 PEPMASS=981.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640198 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640198 SCANS=1 153.018219 40011.890625 153.027603 5222.205078 171.028625 8697.128906 297.060547 5385.854004 315.071289 30580.619141 315.082977 5326.900879 405.315094 3692.216064 451.320587 8140.866211 469.331726 8803.254883 END IONS BEGIN IONS TITLE=CCMSLIB00013640200 PEPMASS=443.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Lyoniresinol_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@H]1[C@H](C=2C(C[C@H]1CO)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3 INCHI=InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 INCHIAUX=ZDVZKBOFCHOPLM-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640200 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640200 SCANS=1 97.028801 295.923096 158.06723 372.512512 249.1073 318.573395 250.999985 310.892914 286.048676 263.875 333.99231 306.0 390.095093 275.166687 428.144318 340.653107 430.086456 282.976288 443.16745 2333.145996 443.1828 309.135803 465.134399 448.308014 END IONS BEGIN IONS TITLE=CCMSLIB00013640201 PEPMASS=981.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640201 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640201 SCANS=1 153.019547 28691.740234 171.029938 14311.610352 297.062622 5661.038086 315.072693 63618.929688 315.084045 12757.799805 451.32312 11827.339844 469.333771 27185.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013640202 PEPMASS=981.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640202 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640202 SCANS=1 79.017799 444.438599 81.034538 466.994598 83.0494 1107.118042 85.028557 1751.281982 93.071701 479.423889 95.048866 435.495605 95.085777 494.079712 97.028748 2547.183105 99.043816 858.973083 107.086861 1146.708984 109.029449 1288.005981 109.101021 488.586914 111.080582 946.299194 119.085541 822.210999 121.100563 800.726624 123.117271 1118.646973 123.125641 407.297485 125.096939 2159.906982 125.105347 498.442688 127.039688 4324.729004 127.047714 806.416016 133.101959 911.274414 145.050522 1637.151001 145.10228 656.65387 147.118347 1721.509033 149.133163 1374.332031 153.018906 56871.699219 153.02742 7943.24707 153.044876 2226.2229 153.071335 566.573975 153.084549 428.229797 159.118378 1309.614014 161.133713 1153.776001 163.148987 1191.652954 165.128448 403.695496 171.029739 16972.839844 171.038589 2423.548096 171.050781 590.820129 171.060303 793.571411 171.117615 637.0 173.133347 1182.697021 175.110123 411.75 175.148987 1747.001953 177.128906 776.5979 177.163757 1237.583984 185.133408 1238.310059 187.057755 405.884796 187.148911 2568.835938 189.164627 2397.38208 191.142258 1117.996948 191.146027 884.554688 191.178406 816.67218 191.182251 610.643005 195.030991 608.199707 199.150711 1210.137939 201.164566 3111.563965 201.174072 741.142883 203.143021 1046.47998 203.181076 3405.187988 203.192322 573.616272 205.159912 3625.75 205.16954 489.53009 207.139008 405.450012 207.175797 598.086182 211.147461 436.853302 213.038116 553.259216 213.164413 678.260376 215.179916 1693.175049 217.160355 1089.889038 217.196533 465.28009 219.139359 646.042786 219.174316 1906.85498 221.154312 1230.25 221.160019 549.840881 229.15831 570.935486 231.176254 1319.01001 231.185944 467.320099 233.045044 449.226807 233.156158 460.059204 235.168427 431.633514 237.040573 662.780212 245.155334 816.796021 245.164032 473.00351 245.1922 596.239685 247.169754 2442.434082 247.180954 460.473694 249.150192 2318.791016 259.169128 770.376404 261.151001 595.982483 261.18808 445.844299 263.165466 1383.602051 263.174835 419.625 277.181427 603.76593 279.050385 3836.006104 279.060516 1106.536011 297.061737 8131.291992 297.073853 1619.636963 297.089478 401.621307 315.072235 45509.429688 315.108582 1939.60498 315.150513 454.574005 315.167999 542.123108 316.086578 408.505707 339.231201 812.205627 341.247589 761.520325 341.281342 413.125 347.277496 671.378723 351.270996 446.133209 355.263 661.335205 363.27005 575.154419 369.279175 543.640381 377.321014 403.221313 387.291626 866.973083 387.30426 894.24762 389.32254 1246.123047 393.276886 724.322021 394.282349 428.048798 405.317047 6859.619141 405.332458 909.205017 407.295227 762.071411 407.332336 2631.61499 407.346924 560.247314 411.289673 1035.275024 421.30957 1369.901978 421.315735 564.684875 421.323181 576.334717 423.327881 4379.257812 423.344452 705.852295 425.337708 796.185486 433.310059 3356.531006 433.323761 884.046387 439.320435 1031.848999 439.326447 568.961975 441.338257 886.016113 443.358093 422.717194 451.321869 13852.120117 451.335846 2336.221924 451.357635 632.407898 451.371155 589.004028 469.332428 18492.419922 469.348816 2368.25 469.368683 645.003479 469.380768 663.580505 477.125397 457.682007 487.343567 1104.477051 487.353058 565.435486 577.350037 429.302002 631.386169 2579.020996 631.402649 445.190308 631.409912 470.893707 747.379517 691.028625 981.355347 487.944611 981.366943 538.163574 981.378418 465.388611 END IONS BEGIN IONS TITLE=CCMSLIB00013640203 PEPMASS=981.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640203 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640203 SCANS=1 153.019043 78791.15625 153.027618 11980.75 171.029846 14676.580078 297.061951 9595.334961 315.072144 18113.310547 405.315857 6271.365234 451.322205 6916.277832 469.332825 5661.847168 END IONS BEGIN IONS TITLE=CCMSLIB00013640204 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VII_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640204 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640204 SCANS=1 153.019318 1340.104004 173.133286 532.806702 189.163406 728.0 203.179916 587.108582 205.160065 595.142883 279.055359 508.259613 315.072021 3286.224121 315.084808 568.582214 407.32962 733.136597 423.326996 917.937683 451.320526 801.62793 469.332245 3822.696045 469.34549 581.040527 487.347473 517.310425 631.385315 536.880188 657.363037 1217.733032 657.370789 509.041687 819.299255 702.637878 END IONS BEGIN IONS TITLE=CCMSLIB00013640205 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VII_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640205 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640205 SCANS=1 127.038429 358.83429 145.051239 253.918503 153.019012 933.048218 153.027069 241.723099 171.02916 324.153992 187.147339 572.400024 201.167145 316.364197 203.142929 356.450287 213.161392 303.125 221.151108 275.011902 259.16861 299.9823 265.199463 230.681503 309.253937 217.889694 315.06839 490.050812 315.074951 377.241791 316.070526 232.375 319.22641 272.625 327.23645 287.308807 365.246948 226.083298 395.333923 258.0625 405.313812 999.526672 422.281311 200.5 423.323792 924.171875 423.339478 268.680511 424.328217 519.053589 433.302368 384.965912 437.213409 246.25 451.316772 305.200012 469.330597 1130.407959 469.3414 304.0 571.218933 283.5 631.383911 246.0625 819.257996 216.5 819.306824 542.0 819.409973 359.142914 END IONS BEGIN IONS TITLE=CCMSLIB00013640206 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VII_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640206 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640206 SCANS=1 133.099991 391.05899 147.120529 298.246613 149.133194 218.444397 153.018341 1276.649048 153.026901 253.0616 169.101807 220.760101 171.028702 494.713409 199.145905 326.204987 199.150726 502.969086 213.162979 557.556824 247.170731 281.703705 261.150879 246.778198 397.2854 261.0 405.275055 215.148804 405.31134 288.0 433.311798 254.875 521.978699 205.907303 679.275024 298.125 END IONS BEGIN IONS TITLE=CCMSLIB00013640207 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640207 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640207 SCANS=1 83.048729 8204.060547 125.096298 10986.599609 161.132034 7144.416016 173.132492 5134.066895 187.148193 8166.654785 189.163284 7118.184082 201.163834 15872.419922 203.142761 5868.414062 203.179123 13090.5 205.158463 17860.470703 217.158447 6108.387207 221.153625 22120.900391 247.169205 22439.339844 249.148346 15058.0 355.262268 5445.807129 369.27774 11223.580078 387.288696 5027.173828 387.303375 5690.278809 393.278229 6999.583984 405.31488 25580.550781 407.330566 12013.25 411.288544 10600.219727 423.324371 34060.410156 425.340729 6223.763184 433.309509 19703.009766 439.319824 9184.510742 441.335785 16250.0 451.320374 74711.210938 469.330872 104953.5 469.345367 17159.699219 487.341614 16477.179688 631.383728 71345.90625 819.414856 24542.339844 819.433899 5972.445801 END IONS BEGIN IONS TITLE=CCMSLIB00013640208 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640208 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640208 SCANS=1 81.069954 2056.016113 81.076843 405.279999 83.048851 19638.679688 83.055244 2818.077881 83.064804 567.042725 83.070335 654.571411 83.085114 2372.289062 85.028053 1105.70105 91.052773 936.882629 93.069344 3602.696045 93.076439 753.587585 95.048622 3032.690918 95.08532 5059.795898 95.09198 677.14801 97.027061 956.140381 105.068993 1692.144043 107.085213 4128.299805 107.093071 616.694214 109.064171 644.361816 109.100822 2662.783936 111.080116 2329.999023 111.085442 412.423798 119.08519 2716.500977 119.093735 502.970795 121.101166 3974.993896 121.109688 572.927979 123.079971 2110.406982 123.116554 3152.146973 123.123703 664.835571 125.09597 14490.410156 125.104042 2026.979004 125.115074 499.455902 125.12278 492.361115 127.037956 898.714417 131.084076 1125.457031 133.100693 6947.86084 133.107193 1245.134033 135.117249 4297.440918 135.125504 636.898071 137.095596 1820.55603 137.132645 989.449829 139.111908 746.902893 145.04895 492.574402 145.100723 2439.177979 145.108795 536.580627 147.080597 595.744202 147.11676 6617.931152 147.125153 704.054688 149.096329 949.352112 149.132614 6333.087891 149.140961 1262.503052 151.111938 992.314697 151.147583 747.009521 153.018616 1836.123047 153.026199 453.573792 153.090912 563.025574 157.101868 1788.807007 159.116577 5321.692871 159.124634 786.161316 161.097168 655.049927 161.132553 9136.005859 161.140717 1131.990967 163.076096 547.566406 163.111404 508.055389 163.148209 6217.875977 163.15715 726.115784 165.089844 489.951294 165.126572 955.966797 167.105469 777.888184 169.101929 891.52063 171.028946 5575.220215 171.036255 969.240784 171.115662 1576.116943 173.132523 7924.527832 173.141418 1115.839966 175.110443 567.674805 175.147751 9293.688477 175.15712 1294.543945 177.12648 701.081787 177.163269 5112.006836 177.172821 664.375 179.141891 1432.906006 183.114243 632.75 185.131927 5811.033203 185.141998 962.572876 187.11174 532.77063 187.147827 14832.540039 187.157486 2255.02002 187.178833 472.400696 188.153488 954.512024 188.159225 481.459015 189.126907 462.640289 189.163773 11069.530273 189.172958 2043.833984 191.142365 4253.332031 191.152695 1077.225952 191.178421 3321.454102 191.187775 439.844299 193.158463 1722.116943 197.131973 1343.417969 199.147812 6316.792969 199.156174 688.140381 201.163666 27304.669922 201.173996 2775.068115 201.186737 832.665771 201.196457 791.211914 203.143463 7909.000977 203.17926 14198.200195 203.188995 2160.470947 203.203308 419.657104 203.211853 506.783691 205.158493 16271.330078 205.169052 1943.109985 205.193207 835.000305 207.137787 874.589783 207.17276 905.017883 207.177734 605.390686 211.148346 1086.187988 213.162811 6339.937988 213.172836 1144.810059 215.143402 1479.384033 215.179001 3887.603027 217.158432 10248.459961 217.16803 1180.022949 217.196182 1147.892944 219.136978 1347.371948 219.174088 7822.507812 219.184891 1021.669006 221.153229 16204.450195 221.164108 3890.521973 221.176804 518.758118 221.188446 594.609619 225.163895 823.568298 227.143494 729.338623 227.179459 1826.843994 229.157333 1918.116943 229.16951 487.889709 229.195114 996.697021 231.137726 1767.072021 231.148987 406.125 231.174179 4350.253906 231.184814 639.221924 231.210327 851.322876 233.152634 2239.055908 233.188751 2554.221924 235.169937 894.932129 237.148102 1182.125 237.161697 1031.130005 239.179703 1252.588989 241.15683 533.599976 241.195236 1357.140015 243.175369 975.959778 243.215439 429.184387 245.15213 5898.041016 245.161301 1576.067017 245.190201 811.890015 247.131287 563.005981 247.168381 17646.460938 247.179932 2471.471924 247.19104 444.469696 247.19603 561.461914 247.205917 1023.773987 249.109512 488.25 249.147964 15674.790039 249.159058 2484.694092 249.183365 2457.416016 251.163818 921.421997 251.179459 1253.218018 253.195663 1247.875 255.173981 485.75 255.212494 878.844788 257.152588 462.449707 257.18988 537.654724 257.225616 688.787903 259.168518 3467.866943 259.182953 461.297607 259.204956 910.190674 261.147827 3749.420898 261.156158 591.410217 261.16568 406.210114 261.183624 724.60968 263.16272 3981.059082 263.166748 2157.25 263.17337 666.68811 263.195679 439.972992 265.178192 816.0047 265.193054 468.145813 267.208679 948.562622 267.213348 538.223694 269.224091 602.125 271.16806 977.014282 271.205048 801.103821 273.184448 2643.125977 275.165344 1234.605957 275.205475 426.395203 277.179077 2420.156006 277.188141 534.472717 277.194519 915.093384 279.21048 1143.119995 281.224243 849.347717 281.230133 709.657593 283.168732 844.878174 283.203613 438.480286 283.242828 1028.541016 285.181793 746.591187 285.185364 932.787415 285.219147 508.181793 285.260254 401.801086 287.201508 1609.777954 289.177704 814.940979 291.211151 661.045227 293.227264 765.088379 297.059204 463.552185 299.200195 1358.248047 301.179565 426.739899 301.215271 920.511414 309.256195 1675.347046 311.20108 440.265594 311.239655 643.035278 313.215515 1055.246948 315.072723 577.444824 323.197845 489.72641 323.238434 474.289612 323.272766 3118.947021 323.283539 608.440491 325.21582 1552.099976 327.231384 1497.890015 329.209595 448.387512 329.24823 1432.093994 329.281891 627.03772 331.227325 726.405518 339.231812 1232.515015 339.245056 454.242615 341.245941 2404.230957 341.25885 457.086914 341.283295 1106.197021 341.290344 519.526611 343.226288 1663.284058 345.240021 545.091187 347.269714 1854.112061 347.276031 705.108398 351.229553 530.000488 351.26709 1171.817017 353.24707 3055.298096 353.257629 616.214111 355.262909 7686.727051 355.275726 1085.098999 357.242371 1719.932007 363.26947 422.008911 365.249542 533.944702 365.283203 1386.406006 366.287109 788.175476 369.277802 9854.509766 369.291809 1503.781006 369.312592 766.156189 371.256927 1453.61499 373.273499 1577.116943 375.30426 1391.36499 375.319366 441.04541 377.246063 620.256287 377.31958 1840.894043 377.332855 430.751801 379.296997 566.785278 383.260925 583.398621 387.287323 2274.664062 387.292023 1675.000977 387.303345 7423.288086 387.321014 660.267578 389.319489 1776.166992 393.278229 7401.495117 393.290588 1192.45105 393.313995 2078.056885 395.256042 411.55661 395.329224 1423.259033 399.291595 585.611572 405.314484 26788.140625 405.327759 14899.969727 405.345459 1325.661987 405.35968 954.017517 407.343292 2154.158936 407.353729 517.504822 407.380737 413.364899 408.329651 567.074097 409.272949 482.2677 409.281067 451.5466 411.28891 10815.30957 411.302734 1414.644043 411.319519 533.294922 411.335785 456.796906 415.300171 785.077515 421.309357 3780.896973 421.330933 411.693115 423.324738 29319.150391 423.337677 6253.356934 423.357666 915.776489 423.374146 855.045471 433.310272 15419.650391 433.350067 607.290222 433.362579 411.375 434.3255 458.019104 439.320618 5901.361816 439.330261 7116.398926 439.338867 776.286621 441.352478 886.759705 451.293518 421.609985 451.319855 41034.601562 451.363586 1864.262939 452.331299 910.095825 452.340668 501.17041 469.330322 30963.039062 469.377197 1240.006958 487.342072 2304.738037 487.357819 655.711426 493.330109 597.366821 631.383362 13667.400391 631.400757 2733.715088 631.415894 554.442627 631.435852 587.880127 631.444275 458.662811 797.353516 560.973022 END IONS BEGIN IONS TITLE=CCMSLIB00013640209 PEPMASS=819.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640209 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640209 SCANS=1 83.048798 15080.429688 95.085587 8292.775391 107.085205 9089.65332 119.085365 7972.651855 121.101089 5422.833984 125.095566 7590.887207 133.100632 8282.728516 145.100967 5208.104004 147.11618 6675.449219 149.131699 6228.774902 159.116165 5980.751953 161.131653 10549.139648 163.147629 6245.277832 173.132446 7555.792969 175.147919 10869.400391 185.131805 7830.030762 187.147446 14473.099609 189.162949 10784.280273 199.146896 7716.471191 201.163071 20192.769531 203.142792 8896.617188 203.178711 7316.921875 205.158157 6613.250977 213.163406 5649.937012 221.152161 6037.870117 249.147934 9609.790039 405.313751 14591.44043 423.324463 12036.19043 433.309174 5661.801758 451.32016 10049.330078 469.328979 5306.043945 END IONS BEGIN IONS TITLE=CCMSLIB00013640210 PEPMASS=981.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640210 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640210 SCANS=1 153.01825 6345.061035 279.050018 3471.216064 315.071106 30838.0 315.083374 5860.225098 451.320557 7350.256836 469.330078 11435.200195 487.341064 3879.169922 801.398987 3179.047119 819.414124 5621.569824 981.46521 4767.414062 END IONS BEGIN IONS TITLE=CCMSLIB00013640211 PEPMASS=981.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640211 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640211 SCANS=1 97.028976 1495.936035 125.023476 510.375 125.094696 635.087097 127.039032 1451.985962 145.049561 525.129028 153.018204 14187.919922 153.026169 1853.208008 153.043488 436.107086 163.147934 487.380402 171.028809 3822.215088 171.033737 1192.402954 171.038605 453.410187 175.151306 605.3703 177.164978 834.575623 185.132339 580.571411 187.147003 526.25 189.166733 566.388611 191.181519 686.878174 201.165924 921.438416 203.178925 862.46283 205.158966 971.0 217.158951 442.857086 219.172852 442.209991 221.152908 1029.0 235.059204 403.125 247.170486 2225.444092 249.148697 1176.718018 279.049591 2323.476074 279.063507 409.564789 287.195953 416.279999 297.059845 2773.404053 315.071198 24669.839844 315.083954 3758.499023 315.102631 1136.324951 315.111542 938.471313 339.234161 435.469513 369.276672 405.011902 387.287201 431.955414 405.305237 489.716309 405.312958 1900.542969 405.319305 2331.687012 411.287079 701.188782 423.322144 948.154724 423.330048 1079.828003 433.301636 573.986816 433.310822 1297.884033 439.320068 520.311218 451.319611 7584.063965 451.332153 976.000671 469.330414 14184.370117 469.34436 3593.074951 469.363159 432.041687 469.380524 468.695496 477.120209 647.398193 487.342621 2604.825928 513.319336 509.346313 631.385071 1312.029053 765.38092 418.089996 981.325684 430.764496 981.352661 434.326599 END IONS BEGIN IONS TITLE=CCMSLIB00013640212 PEPMASS=981.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640212 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640212 SCANS=1 153.018448 18454.759766 171.028534 3078.023926 315.071106 15919.80957 451.319885 3929.128906 469.330933 4148.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013640213 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=24-O-Galloylsericic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640213 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640213 SCANS=1 81.068459 994.040222 81.071503 562.870178 81.074196 412.0 83.049606 1815.339966 83.085159 1525.572998 91.053558 432.456909 93.069756 603.2099 95.085724 1861.526978 97.064209 650.5 97.102531 541.935181 99.081161 1185.27002 105.069023 2111.874023 105.073997 405.889709 107.08577 2931.759033 107.093063 455.597595 109.027367 771.505127 109.065094 609.60199 109.100876 3239.861084 109.108353 441.0 111.080498 447.898895 119.085579 2845.866943 119.089493 472.747192 120.088516 439.050903 121.100571 3272.070068 122.105431 566.755188 123.079689 694.150024 123.11631 1266.760986 125.023514 606.345825 125.095436 3322.952881 125.103455 617.173584 127.038528 906.871277 131.085052 1068.609009 133.100677 4737.227051 133.108154 640.52063 135.116867 1673.380981 137.095779 568.280884 137.134735 447.086487 145.10202 1071.130005 147.077896 403.796112 147.116226 3034.542969 147.125381 700.400513 149.131668 2649.147949 151.111633 1139.871948 153.017914 15275.969727 153.026962 1827.727051 153.038834 470.715912 153.048035 594.113403 153.0923 639.482117 157.100143 1182.630005 159.116989 3199.021973 159.125198 533.835205 161.131821 4448.253906 161.140045 877.251587 163.076355 514.190979 163.110718 439.14389 163.148285 1800.171997 163.157379 464.163391 165.127014 1143.324951 171.02861 2281.681885 171.033051 517.846985 171.117233 1477.831055 173.13176 3652.928955 173.140717 433.00061 175.147781 3213.988037 175.156921 935.258118 177.091263 593.539185 177.128052 1009.064026 177.163269 2398.498047 185.132492 5424.146973 185.143478 923.707825 187.148209 10711.700195 187.156937 1484.879028 189.163345 5639.874023 189.173553 907.063416 191.144424 2117.641113 191.179871 2587.960938 193.159622 1190.011963 197.132874 536.384216 199.147324 7244.766113 199.157089 1024.901001 201.130127 525.163513 201.163803 9947.825195 201.174103 1824.425049 201.196899 405.069 203.142639 3468.125977 203.149628 463.382202 203.178497 2179.346924 205.15892 2378.427979 205.170029 476.436188 207.174896 722.839294 211.147659 845.97052 213.163712 3254.521973 213.174347 419.469513 215.143295 890.882385 215.17923 2281.434082 217.158783 2836.321045 217.195847 540.001221 219.174774 3114.14502 219.186188 417.557587 221.153564 1401.38501 225.160782 466.445312 225.164444 615.854675 227.179153 2501.114014 229.159576 1248.640015 231.139938 616.698975 231.1745 2945.618896 231.187302 436.00119 233.154388 602.485229 235.171982 572.698425 237.163849 441.659912 239.181732 755.105286 241.159073 416.640594 243.175323 506.41861 245.153763 2502.860107 245.189011 455.676788 247.168442 1878.459961 247.179962 725.166016 249.147903 5152.61377 249.15506 484.018311 251.181854 612.541687 253.192322 418.939392 253.196335 741.226929 255.175644 526.702515 255.205429 477.0979 257.190796 452.639191 259.168579 2459.123047 259.205444 639.538879 261.149567 876.374512 261.184601 596.697693 263.161926 553.709778 263.166168 565.204529 265.191772 426.230804 267.208984 693.162781 271.209198 496.218994 273.183502 1350.723022 275.169373 718.595825 277.178925 1224.625 277.191528 501.917999 281.224731 1859.165039 285.184326 981.333679 286.189026 419.991089 287.19986 666.430786 293.226715 527.122925 297.184174 750.888916 299.201508 1057.243042 299.236694 401.004913 301.17868 518.916687 305.224243 432.951202 307.240692 545.406921 311.234283 620.014587 311.240326 413.230804 315.192963 460.338898 317.225189 751.914124 325.216309 975.582092 327.231903 1133.012939 331.22522 415.094696 331.240997 441.259399 337.254059 432.963806 339.230438 1000.692017 345.255066 522.441528 347.275269 407.674988 349.253906 721.667419 351.230682 531.25 352.239075 642.040588 353.245728 936.965576 353.281189 408.676605 355.261353 573.584778 363.268494 966.485596 363.300323 454.908691 366.249847 596.077515 369.24707 623.155884 369.280396 457.45871 377.249969 456.262787 377.281006 455.044098 377.318298 920.437805 377.325195 700.0 387.304016 3798.018066 388.303314 514.606812 388.313599 432.408295 389.319214 905.828003 393.276917 516.006592 405.314331 14373.230469 405.327972 2283.792969 405.357269 541.144104 407.298584 534.597412 407.330231 2662.054932 407.345673 666.900696 411.287018 479.004486 423.325012 8160.475098 423.340332 839.939209 433.309662 5971.166992 433.324158 750.878174 439.317413 1067.01001 441.335266 1629.026001 441.343414 502.649292 451.319305 6664.940918 451.33252 1553.975952 451.366791 423.793091 465.296478 946.447876 469.330383 15302.55957 469.343506 3409.606934 469.364899 644.388916 469.380096 557.190308 527.332031 1090.942017 611.285889 819.013916 639.34613 557.506226 639.356445 628.695679 657.358887 786.656372 END IONS BEGIN IONS TITLE=CCMSLIB00013640214 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=24-O-Galloylsericic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640214 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640214 SCANS=1 95.085571 5642.883789 107.085373 7003.104004 109.100853 5533.953125 119.08532 6944.219238 133.10112 5451.058105 153.018066 26665.849609 173.132248 5758.990234 175.147873 6493.570801 185.132202 5816.058105 187.14798 9529.000977 199.148117 7306.957031 201.163116 10190.919922 203.143234 7318.356934 217.158981 5149.571777 405.314819 9184.125977 END IONS BEGIN IONS TITLE=CCMSLIB00013640215 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=24-O-Galloylsericic_acid_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640215 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640215 SCANS=1 81.069427 5914.225098 95.085411 7236.21582 105.069183 5783.928223 107.08506 10164.480469 109.100784 5643.125977 119.084831 10739.25 133.100739 6848.477051 145.100876 7040.52002 147.116577 5250.743164 153.018188 26674.589844 159.116592 5874.540039 173.13205 6488.722168 175.1483 5854.050781 185.13205 5471.167969 187.147156 8554.405273 199.147354 5342.973145 201.162994 7429.88916 END IONS BEGIN IONS TITLE=CCMSLIB00013640216 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylsericic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640216 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640216 SCANS=1 81.070557 1408.781982 83.049805 5932.019043 83.056267 915.795776 83.085846 2032.444946 93.070602 1206.147949 95.049538 701.326599 95.086594 3686.302979 95.092453 552.724182 97.065475 575.927185 99.081261 477.024994 105.070175 1566.041992 107.086212 2982.694092 109.064331 751.295715 109.101791 1768.25 111.081657 850.697327 119.085785 3971.145996 119.092628 667.641113 121.065491 450.224487 121.101685 3101.954102 123.08075 686.581726 123.117126 2118.785889 125.096298 3196.164062 125.103874 728.385315 127.038734 471.815399 131.086029 1513.97998 133.101639 4453.309082 135.117569 904.154114 137.097382 1744.654053 137.106094 427.723389 137.135101 541.396973 139.111374 400.401093 145.102051 3470.858887 145.109268 556.025574 147.117569 4069.571045 147.126007 618.490417 149.132828 3543.879883 151.075912 411.289612 151.112778 1142.401001 151.1492 670.383789 153.018585 12543.049805 153.026901 1431.215942 153.04747 402.033508 153.090668 765.357422 153.094284 475.970093 159.117172 1652.687988 159.126602 514.400391 161.133606 5586.384766 161.144104 525.088379 163.111206 550.28418 163.148422 2860.020996 165.128235 909.054871 171.029388 1359.491943 171.117401 776.247681 173.133102 4647.866211 175.148224 5707.171875 175.156464 844.950928 177.056229 413.200012 177.12706 693.702209 177.166351 1687.409058 179.145081 571.244324 183.116806 689.807617 185.132751 3284.781006 185.141083 568.266724 187.112381 414.75 187.148636 10552.879883 187.158752 1663.274048 189.164551 5537.526855 189.173706 991.198792 191.108307 438.475006 191.14296 1916.232056 191.179535 1176.45105 193.159225 703.138916 197.13298 998.285217 199.149277 4586.319824 199.159973 1056.776001 201.164322 11541.700195 201.174774 1512.738037 203.143555 3741.879883 203.151398 639.495605 203.179092 2151.643066 203.189835 584.448486 205.158936 4134.775879 205.168961 523.260376 205.193863 975.260498 207.1716 633.682617 211.14653 520.560425 213.164795 3840.465088 213.171875 869.338928 215.145401 909.84198 215.180252 2434.504883 215.187592 767.316895 217.158783 1774.142944 219.136826 681.236694 219.175323 3486.452881 219.185959 431.405701 221.154495 1940.26001 223.150513 1114.369019 223.168472 406.724304 225.163651 1064.817017 226.170349 448.033295 227.181854 1153.18396 229.159286 894.621704 229.195435 965.867798 231.138733 916.15802 231.175125 1264.094971 233.153931 891.563171 233.190399 877.820984 237.16571 521.508789 239.180054 1878.597046 241.196259 1184.719971 243.174973 418.98761 243.212738 477.1586 244.179443 534.632019 245.155106 3047.864014 245.166718 561.142212 245.188797 709.202271 247.16861 3777.708008 249.148453 4666.875 249.158081 813.032227 253.196198 1006.622009 257.191223 453.2966 259.170105 2838.072998 259.180481 575.143494 261.150848 1176.131958 263.165436 1057.141968 265.178375 602.405212 265.192322 509.0625 267.210815 1075.672974 269.228333 715.927612 271.168335 464.420013 273.184906 1376.707031 277.180328 1519.405029 277.196106 547.719971 279.210693 410.191193 281.231079 535.119202 283.168884 692.696228 285.18576 843.507019 287.200104 817.132812 293.230072 423.5 311.237488 1145.53894 319.225189 557.094177 323.275787 447.035309 325.217499 986.508972 327.233826 1421.001953 331.230804 535.004272 333.258423 660.524475 337.21701 627.965576 337.254303 586.368408 339.231628 973.253479 341.248718 858.379272 347.273193 1026.692993 349.2547 457.669586 351.230438 461.045013 351.235992 555.938477 353.246094 690.768188 355.263397 1387.640015 359.260345 466.934387 365.284943 996.473389 367.266754 634.460327 369.243927 441.710907 369.278961 792.857788 369.28418 408.721985 373.274597 596.65332 377.322205 1238.751953 381.246857 714.859924 387.289948 1174.01001 387.304688 4249.814941 389.318939 855.689514 393.28067 1595.702026 405.315674 12817.910156 405.329254 1848.041016 411.287323 2304.758057 411.305298 543.05542 413.303345 649.069275 421.309601 592.150879 423.292206 408.340393 423.326111 7006.596191 423.338013 854.39447 423.343597 805.412781 433.309937 4730.938965 433.325165 847.656921 439.315002 888.919922 439.324371 444.859497 441.33844 917.809021 451.321259 7551.816895 451.335083 1477.859009 469.331421 17170.679688 469.345703 3913.645996 469.36615 722.539185 469.382019 543.960388 639.34906 494.166504 657.364807 598.990723 END IONS BEGIN IONS TITLE=CCMSLIB00013640217 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylsericic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640217 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640217 SCANS=1 83.049606 5001.89209 107.086136 4299.568848 119.086838 4343.898926 121.101662 4085.268066 133.101196 5888.448242 153.018478 12453.530273 159.117828 4061.233887 161.133041 5431.976074 173.133316 4646.626953 175.149017 6846.144043 185.133179 4221.829102 187.148926 8039.23291 199.149139 4442.418945 201.164307 7230.914062 203.143661 5343.196777 405.316437 5138.208984 END IONS BEGIN IONS TITLE=CCMSLIB00013640218 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylsericic_acid_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640218 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640218 SCANS=1 81.070648 5638.403809 83.049576 5532.167969 95.086411 5899.091797 105.07058 4542.038086 107.086136 12085.320312 109.101593 5637.817871 119.086296 9192.399414 121.101105 5409.544922 131.086487 4995.446777 133.101746 6754.897949 145.102005 4682.342773 147.118408 4655.99707 153.018936 15939.160156 159.117523 4698.86084 161.133286 6443.601074 173.133667 5510.52002 175.148865 6295.693848 185.133133 7036.292969 187.149399 7902.176758 189.164078 4640.457031 199.148941 4642.928223 201.16452 7598.152832 END IONS BEGIN IONS TITLE=CCMSLIB00013640219 PEPMASS=535.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640219 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640219 SCANS=1 81.070145 604.886719 91.054153 763.316223 95.084099 887.076782 105.070297 407.906586 119.085251 861.432129 131.049698 469.676605 135.042923 548.32959 145.100754 832.558777 147.116928 613.9552 149.060211 931.041382 159.114838 540.021179 159.118454 435.274994 161.058777 756.177307 161.131485 1539.801025 163.146027 531.422485 163.149384 486.272095 169.101181 661.493774 171.116623 516.47168 173.095062 810.523987 173.131638 416.111603 175.074875 567.240112 175.148361 689.00592 185.094086 409.778198 185.132172 696.286682 187.147324 3673.549072 187.156937 826.531006 189.12706 1270.906006 189.162476 1199.678955 189.168015 462.6297 191.106689 2396.593994 191.142517 677.008118 191.177429 503.300812 197.096222 402.408813 199.148178 1000.190002 201.163544 4260.064941 201.171005 647.923096 201.176025 500.294495 203.105911 6906.445801 203.11705 1073.009033 203.17923 4857.092773 203.190002 704.1875 205.121002 919.016724 205.125381 1000.557983 205.15741 423.266296 207.101685 700.448608 207.136993 503.550995 215.142548 419.102509 217.123322 950.130188 219.175095 837.030212 221.117737 2880.448975 221.127121 817.595276 229.121964 1064.453003 229.160461 424.615387 229.194504 796.434021 235.132828 1324.0 245.189484 1085.160034 247.167786 932.241089 251.126755 616.320007 273.184113 409.222198 277.157532 502.111389 381.239807 460.897095 389.283142 486.883514 405.280334 1505.91394 407.291931 1350.227051 407.299713 428.1875 435.288971 702.273071 435.296844 470.857086 451.287262 503.011505 453.298553 923.267578 463.289215 448.076904 471.311584 845.252502 END IONS BEGIN IONS TITLE=CCMSLIB00013640220 PEPMASS=535.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640220 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640220 SCANS=1 119.084717 2676.99292 133.100266 2043.338013 145.100571 2044.828003 187.147369 3132.528076 201.16185 3110.23999 203.106171 8517.898438 203.178604 4184.333984 END IONS BEGIN IONS TITLE=CCMSLIB00013640221 PEPMASS=535.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640221 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640221 SCANS=1 119.084618 3711.429932 133.100662 3090.36792 145.100067 2621.189941 147.116364 2291.553955 159.116058 2294.781006 187.146271 2250.624023 201.161911 2399.468994 203.105576 4531.14209 END IONS BEGIN IONS TITLE=CCMSLIB00013640222 PEPMASS=714.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI)_30EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640222 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640222 SCANS=1 187.147964 9889.02832 189.164001 3599.183105 191.105667 3808.416992 191.178955 3424.335938 201.16301 4962.374023 203.106171 10246.530273 203.179276 12050.219727 221.116867 9173.62793 249.147568 4827.192871 405.277863 6073.633789 407.293091 4179.926758 423.288269 8972.806641 435.288025 7984.807129 437.30365 3436.449951 451.284058 6645.455078 453.298737 7627.325195 455.313568 3453.314941 469.292816 7465.51709 471.309479 3657.834961 481.293121 4259.041992 499.304199 17343.259766 499.320282 3504.302002 661.358643 3189.75708 END IONS BEGIN IONS TITLE=CCMSLIB00013640223 PEPMASS=714.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI)_40EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640223 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640223 SCANS=1 119.084686 3106.019043 133.101517 3224.781006 147.115799 3434.666992 173.131943 3769.596924 185.131912 5200.612793 187.147369 13993.990234 189.126251 4519.685059 189.163208 4006.961914 199.147171 4480.326172 201.163208 8670.004883 203.106171 11918.490234 203.141708 5883.727051 203.179565 11504.959961 221.117004 4101.745117 249.147629 3846.36499 405.277222 7131.638184 407.294128 3260.224121 423.287781 5469.775879 435.288239 6235.958984 451.281738 3095.198975 453.29776 3574.948975 469.292572 3956.099121 499.30426 3787.445068 END IONS BEGIN IONS TITLE=CCMSLIB00013640224 PEPMASS=714.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI)_50EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640224 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640224 SCANS=1 95.084793 3833.000977 107.084587 3825.695068 119.084702 4504.230957 133.100891 3542.763916 145.1008 3991.177979 159.115753 3485.580078 173.131882 3652.381104 175.147842 3504.693115 185.131073 6252.538086 187.147171 12883.209961 189.163132 3840.387939 199.147934 3372.258057 201.163055 6935.442871 203.105621 13907.80957 203.141357 4779.728027 203.178696 7395.368164 405.279846 3943.397949 END IONS BEGIN IONS TITLE=CCMSLIB00013640225 PEPMASS=503.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640225 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640225 SCANS=1 109.099716 299.9263 111.081139 319.901306 112.971802 278.222809 119.085075 215.006607 123.079659 328.907288 123.115776 546.07312 135.081345 370.799988 139.074524 572.190918 147.117508 154.226898 149.094696 236.25 157.1008 180.125 165.089584 173.083298 167.107117 172.020798 173.128632 450.905487 173.132385 407.208099 175.076675 181.208298 175.146118 259.0 177.146851 173.657593 179.0737 320.174988 187.147415 396.1008 196.120346 473.672211 199.146622 331.316101 201.161102 214.662201 203.145172 802.04541 205.15596 209.363602 211.079819 301.0625 213.162506 336.066986 215.145782 314.245697 218.163345 235.367401 218.584274 373.8125 229.121033 172.333298 230.120346 212.480301 237.165283 249.879196 245.147614 158.901306 247.166794 360.429199 249.149338 323.125 279.194366 176.125 281.223053 238.041702 293.190216 159.0 295.093475 229.471207 297.068787 406.714294 335.994049 158.074997 344.250763 178.111099 345.262024 196.918503 351.272369 206.5215 359.269928 285.458313 369.239777 300.470612 369.799133 249.339294 375.267426 217.100006 379.263947 194.0 393.277435 179.595596 397.275848 152.804993 403.230652 151.185593 421.247864 161.449997 421.315186 223.166702 422.309998 338.85379 435.289215 371.373291 453.297791 201.449097 453.307007 247.949997 457.143982 226.016693 457.321014 380.020386 457.328827 213.128494 467.274139 164.7285 467.295776 491.148712 468.327423 162.941193 471.310822 180.875 503.301056 590.392029 END IONS BEGIN IONS TITLE=CCMSLIB00013640227 PEPMASS=663.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor1_(P-WL-1)_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H]2O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)26(45-28(41)14-9-17(32)23(37)18(33)10-14)24(38)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26-,29+/m0/s1 INCHIAUX=RKOLIGNAOBMDAY-KPQZHNCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640227 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640227 SCANS=1 174.999283 1076.279053 235.008026 1684.917969 319.042725 1264.454956 331.105011 1062.75 489.06546 1150.199951 507.075897 4462.11377 663.189209 5304.10498 END IONS BEGIN IONS TITLE=CCMSLIB00013640228 PEPMASS=663.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2)_30EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640228 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640228 SCANS=1 489.061951 2887.309082 507.073395 8904.838867 663.187866 20116.550781 663.208496 3392.000977 END IONS BEGIN IONS TITLE=CCMSLIB00013640229 PEPMASS=663.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2)_40EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640229 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640229 SCANS=1 153.018753 1250.156982 174.987808 1278.303955 174.999496 401.565704 192.998856 433.2854 235.009567 2082.37793 235.019897 423.50589 277.018799 443.125 319.041901 857.666687 319.046082 544.432129 331.104736 1408.737061 337.052246 513.562683 447.054779 768.51532 489.060516 967.072815 489.066986 1141.171997 489.074951 508.879486 507.075623 4482.666016 507.090759 1142.71106 663.192078 3597.071045 663.209412 735.339294 END IONS BEGIN IONS TITLE=CCMSLIB00013640230 PEPMASS=663.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2)_50EV [M+Na]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640230 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640230 SCANS=1 153.019592 568.32019 174.987213 1808.43103 235.007965 1835.78894 235.011841 1083.456055 301.023468 602.438721 507.072205 1235.021973 END IONS BEGIN IONS TITLE=CCMSLIB00013640232 PEPMASS=802.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Pedunculagin_40EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C=C6C(=O)OCC4O INCHI=InChI=1S/C34H24O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-5,15-16,29-30,36-48H,6H2 INCHIAUX=KHMBJGKOFANMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640232 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640232 SCANS=1 73.028519 495.601715 127.037994 678.110779 259.023041 651.280029 277.033508 13408.200195 277.044464 2280.425049 277.059143 443.035706 277.066437 448.775513 277.073792 637.332214 303.013275 4194.334961 303.024658 1313.062988 315.014343 601.311218 END IONS BEGIN IONS TITLE=CCMSLIB00013640234 PEPMASS=558.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=GG-DMC_30EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640234 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640234 SCANS=1 71.048996 769.03772 81.032722 1629.847046 85.027405 2481.960938 85.033371 439.939514 97.027939 5553.306152 97.036041 585.923523 99.044052 2644.524902 103.038406 2023.67395 107.04863 1054.0 109.028023 4090.008057 125.022079 468.546509 127.038757 5217.161133 127.045586 767.609497 131.047623 416.018311 135.044205 1609.284058 149.058716 489.097412 153.017807 78396.101562 153.026077 9964.319336 153.042557 2614.187012 155.069122 603.000427 161.060043 1294.025024 163.03978 1215.234985 165.054031 548.524109 167.070267 2024.965942 167.081009 433.121307 171.028381 9613.438477 171.037109 1154.947021 171.057693 437.559204 173.060043 1136.985962 176.046402 471.808594 177.055145 3542.12793 177.065018 657.901428 179.068726 813.601013 180.078064 408.154388 187.073441 438.719696 191.070068 1119.687012 192.077698 444.75 193.086121 2511.7229 194.060516 403.909607 195.065323 645.877197 197.081085 1050.036011 199.074875 955.079773 201.056183 438.125 203.070343 785.400024 205.08577 1478.133057 205.09642 479.322815 207.064667 3330.25 207.074295 603.686401 209.08107 4285.056152 209.092651 685.448425 213.039413 419.044312 213.052002 692.176086 215.067627 550.458191 217.087326 647.278381 219.10321 643.870789 221.078949 2175.131104 221.089371 546.437927 223.094711 467.964508 225.076065 481.170197 227.068451 982.799988 227.072403 879.210022 227.087219 645.141174 229.082077 439.255615 231.101746 606.036682 233.081253 1746.537964 235.095215 1152.509033 237.038818 934.57782 237.076843 700.083313 239.068848 443.184509 239.089981 672.826721 243.063385 553.10022 243.102356 697.233093 244.071106 522.476685 245.079193 1338.083008 247.093246 575.049988 247.09726 509.040588 251.092361 803.360107 255.048843 1710.155029 255.0634 1382.275024 257.08197 2269.954102 259.095398 2087.25 261.111389 572.380676 263.091492 1106.901001 271.095642 1512.552002 275.090729 730.134888 279.05011 555.240112 285.074585 651.121582 287.089935 3199.563965 287.103424 816.123413 289.105377 1497.917969 297.060455 11510.679688 297.072601 1716.484009 297.086975 403.674988 305.102142 631.511108 315.070312 4859.795898 315.08194 820.445374 317.100281 1207.192017 317.113708 469.255188 323.110229 417.737396 335.111206 790.592407 411.223938 534.375 END IONS BEGIN IONS TITLE=CCMSLIB00013640235 PEPMASS=558.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=GG-DMC_40EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640235 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640235 SCANS=1 97.028191 5277.604004 127.038307 5900.744141 153.017853 81118.710938 153.02623 11572.290039 171.02861 5314.338867 END IONS BEGIN IONS TITLE=CCMSLIB00013640236 PEPMASS=558.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=GG-DMC_50EV [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640236 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640236 SCANS=1 125.022469 5543.028809 153.017593 53380.679688 153.02594 8893.771484 END IONS BEGIN IONS TITLE=CCMSLIB00013640237 PEPMASS=643.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=HDPP-syringaresinol_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=COC1=C(O)C(OC)=CC(C(C(OC2=C(OC)C=C([C@@]3([H])OC[C@@]4([H])[C@]3([H])CO[C@]4([H])C5=CC(OC)=C(O)C(OC)=C5)C=C2OC)CO)=O)=C1 INCHI=InChI=1S/C33H38O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27,31-32,34,36-37H,13-15H2,1-6H3/t19-,20-,27?,31+,32+/m0/s1 INCHIAUX=DJMCDZNKRAGZFR-GVRJIQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640237 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640237 SCANS=1 131.050079 5620.23877 153.054886 7915.168945 155.071182 9446.266602 161.061249 5097.279785 163.076492 6469.890137 165.054703 9721.130859 167.071213 55450.539062 167.080505 7902.242188 173.060928 6229.01123 175.077011 5472.758789 181.050552 148579.90625 181.059677 18720.910156 181.082138 6289.251953 187.076782 9271.235352 191.071213 194463.703125 191.080429 24409.710938 191.102982 9547.663086 193.05069 10712.469727 193.087128 10534.540039 195.066162 6745.933105 205.086853 7464.035156 207.066528 14019.089844 207.102722 6360.814941 208.074341 9100.226562 209.081406 9766.271484 217.087128 5821.833008 219.102951 17829.300781 225.076889 21245.859375 226.084 6232.297852 233.081604 17762.939453 235.09726 17444.820312 245.080933 6353.823242 263.092285 24462.609375 267.102295 11715.110352 297.113159 7105.174805 325.108368 11286.889648 339.121796 5779.47998 357.134644 15705.790039 359.148743 6561.027832 367.117828 6577.719238 385.128601 21560.650391 399.145325 5190.701172 417.155701 13751.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013640238 PEPMASS=643.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=HDPP-syringaresinol_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=COC1=C(O)C(OC)=CC(C(C(OC2=C(OC)C=C([C@@]3([H])OC[C@@]4([H])[C@]3([H])CO[C@]4([H])C5=CC(OC)=C(O)C(OC)=C5)C=C2OC)CO)=O)=C1 INCHI=InChI=1S/C33H38O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27,31-32,34,36-37H,13-15H2,1-6H3/t19-,20-,27?,31+,32+/m0/s1 INCHIAUX=DJMCDZNKRAGZFR-GVRJIQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640238 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640238 SCANS=1 71.013802 1170.050049 71.049828 676.576477 77.039589 3163.501953 77.045868 679.802124 79.055023 2080.544922 79.062569 440.707214 81.034355 7518.870117 81.039795 1206.722046 81.070404 651.68042 82.043404 880.685303 85.028687 2453.947021 91.055046 2110.785889 92.058136 539.761475 93.035324 2270.457031 93.071236 554.060791 95.049942 1728.041992 97.065933 1561.531006 101.059975 531.281799 103.055138 5742.469238 103.061981 1304.313965 105.035347 2775.852051 105.042801 418.111389 105.07074 1266.677979 106.042435 583.360413 107.050201 11377.349609 107.058334 1252.880005 108.02153 1177.526001 109.02964 401.005615 109.066116 3198.718018 109.073982 413.111786 110.035713 767.384277 111.044991 473.917297 115.055466 3076.216064 117.071335 1756.012939 118.043053 1890.819946 119.050674 1741.198975 121.03064 561.375 121.065849 1462.003052 122.035759 424.006592 123.007988 451.54599 123.045204 5950.812988 123.053535 766.015076 123.081078 1038.041992 124.05323 1012.116028 125.061073 1465.203979 127.055183 1327.883057 127.077354 777.307678 129.070114 1048.386963 131.050583 17307.109375 131.058441 2045.771973 131.074188 552.355103 131.087952 456.586212 133.029755 3242.134033 133.036545 459.206085 133.065659 6138.168945 133.07457 703.076111 135.045471 813.349976 135.053192 418.527496 135.081131 777.640076 137.060913 11447.30957 137.069214 1522.255981 138.069275 412.298798 139.040329 487.0 139.076843 1507.584961 140.047623 1229.75 140.052872 429.457611 141.055435 469.298798 143.050842 1580.197021 144.057236 605.291504 145.066849 5099.839844 145.073181 773.049194 147.045959 1263.437988 147.082352 3446.99707 147.088425 441.330902 148.052979 5115.585938 148.060928 782.109619 149.022858 410.407898 149.060333 2994.155029 151.040497 3214.198975 151.049133 610.51709 151.076828 2317.947021 151.084549 732.078125 152.045166 651.046387 153.056 15788.080078 153.064499 2353.493896 153.075317 595.99231 153.084946 595.219971 155.071457 7275.812012 155.081619 891.072327 157.065857 2025.885986 158.075409 859.869812 159.044968 879.484924 159.081406 3617.102051 160.055283 676.59198 161.061157 15289.730469 161.070435 2143.737061 161.080093 504.140808 161.088501 558.617371 163.039062 499.086487 163.076675 20763.550781 163.085861 2497.0 163.097702 615.008911 163.10759 535.321777 165.055862 16085.709961 165.065338 1708.212036 165.086212 774.44519 165.091583 1324.010986 165.101425 466.916809 167.035614 401.125 167.071701 83246.992188 167.080643 10621.009766 167.09697 2721.221924 169.065033 647.279785 171.046692 663.428589 173.06105 13677.040039 173.070236 1897.207031 173.084381 447.315613 173.092484 571.336975 175.076599 8277.760742 175.086868 1147.890991 176.047943 2683.054932 176.057922 726.253479 177.055573 2906.009033 177.091415 2105.006104 178.064056 1486.212036 179.071014 3191.062988 179.080139 464.064514 179.084732 427.091492 180.043579 868.35498 180.079117 3964.924072 180.089813 873.031372 181.051102 180130.0 181.060425 24036.820312 181.079758 7711.106934 185.061203 1289.176025 187.077103 9437.326172 187.085541 1404.745972 188.08548 427.497406 189.056534 2377.604004 189.090775 609.907288 189.096909 446.077087 190.063385 1918.777954 190.071091 451.550995 191.071976 186284.59375 191.080856 33397.230469 191.100723 9032.064453 193.051239 8936.173828 193.060089 1315.738037 194.074142 424.015686 195.06694 5596.933105 197.082184 3368.018066 199.07724 1036.128052 201.055801 2608.379883 201.066864 564.264587 201.094498 446.390594 202.064575 823.870178 203.071579 9224.740234 203.081329 1589.505005 205.087326 11090.05957 205.0979 1443.694946 206.054703 649.324585 206.060822 941.204529 207.066956 15241.599609 207.103256 8293.683594 207.114334 1298.024048 208.074738 15605.030273 208.084579 3162.530029 208.110535 663.431213 209.081955 6833.226074 210.102844 410.097809 211.11441 564.509521 213.05722 700.004395 215.072693 594.93457 217.087631 9260.53125 217.098389 1012.083008 218.058044 546.51123 219.067795 829.426575 219.103073 11098.839844 219.109924 1661.436035 219.114273 1465.421997 220.073532 884.095276 220.086746 591.571411 221.083344 3258.912109 221.091919 721.876282 221.098099 601.186829 222.069809 579.719971 223.07579 943.035095 223.098648 2154.930908 223.108307 616.008118 224.08197 582.541687 225.077759 5438.329102 225.087997 1098.527954 225.092865 988.092773 226.085327 4371.733887 226.097244 465.538513 227.072739 636.410278 229.088165 1978.817017 231.067215 2223.86499 231.082474 450.768005 231.105499 405.053589 233.061508 464.707092 233.082184 18164.449219 233.093124 2636.36499 233.108093 730.456116 233.116241 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305.081604 496.796295 306.089966 992.012695 306.12265 419.140991 307.098785 5376.673828 307.114166 486.223114 308.069244 415.0 308.075806 537.868713 309.076874 492.889893 309.113464 1418.509033 310.084625 495.471191 311.129822 1019.51001 312.097229 406.908203 313.101807 424.964386 313.107635 1904.967041 314.079376 656.138672 314.114319 842.171021 315.087799 554.650879 315.127258 564.854309 316.089355 421.0 317.109222 403.044312 319.097107 906.390076 321.078186 609.650208 321.114166 865.365723 322.086761 981.375 322.124634 451.992798 323.094238 3620.0271 323.105621 408.25 324.101501 1860.552002 324.11496 448.782898 325.108795 8027.562988 325.119171 1578.292969 325.14444 466.716309 327.088562 752.520081 327.124664 4004.990967 327.136414 599.38031 329.103394 1739.213989 329.139862 1545.04895 331.121735 474.167694 334.084045 615.283813 335.092865 2285.445068 335.102936 430.9263 335.109039 450.177307 337.074707 509.215515 337.109619 2565.646973 338.077087 433.625 338.083221 851.028076 339.124298 2859.029053 340.097107 1166.864014 341.10379 764.031616 341.1185 482.387909 342.113464 603.814514 343.118927 903.504211 344.127106 2412.072021 349.108246 1469.790039 351.086456 422.627197 352.097809 482.642487 353.101929 2065.781006 354.114105 534.785522 355.118958 5732.76123 355.1315 845.085876 357.097412 491.205109 357.134644 8154.301758 357.149414 1244.880005 359.150024 6539.230957 359.165222 810.911377 366.10965 563.103821 367.118744 4521.799805 367.129059 616.738586 367.13501 461.041687 369.135742 691.173889 371.148651 953.03717 371.161041 420.083893 372.116425 409.969299 381.13443 1506.146973 384.122559 612.039978 385.129974 6692.952148 385.145874 1053.286987 387.147522 863.271973 389.161346 1188.657959 399.145355 1354.463989 399.158936 407.393402 402.091187 403.0 417.156342 2158.655029 417.168152 401.0 447.330017 470.347198 497.157837 404.391296 END IONS BEGIN IONS TITLE=CCMSLIB00013640239 PEPMASS=643.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=HDPP-syringaresinol_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=COC1=C(O)C(OC)=CC(C(C(OC2=C(OC)C=C([C@@]3([H])OC[C@@]4([H])[C@]3([H])CO[C@]4([H])C5=CC(OC)=C(O)C(OC)=C5)C=C2OC)CO)=O)=C1 INCHI=InChI=1S/C33H38O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27,31-32,34,36-37H,13-15H2,1-6H3/t19-,20-,27?,31+,32+/m0/s1 INCHIAUX=DJMCDZNKRAGZFR-GVRJIQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640239 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640239 SCANS=1 81.033958 6021.912109 103.055496 12498.839844 105.070633 6936.161133 107.05011 10230.110352 123.045433 7788.446777 131.050323 29818.240234 133.066238 10206.129883 137.060699 11741.740234 145.065826 7129.362793 148.052765 9004.255859 153.056137 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640240 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640240 SCANS=1 77.038399 25676.300781 79.054367 6982.175781 82.041176 25959.769531 85.028374 48467.210938 85.034882 6817.213867 91.054535 7684.491211 93.033432 48672.570312 93.040047 6255.812988 95.049095 35970.359375 97.064728 26638.539062 108.020584 9719.640625 110.036263 41264.699219 110.043488 6123.509766 119.037033 9048.549805 120.044388 11716.570312 121.051682 13144.44043 123.04438 71501.96875 123.051735 11635.959961 125.059715 37649.390625 125.068085 5563.01709 135.067856 25924.359375 138.031418 32365.460938 138.055679 5269.711914 140.047028 129702.398438 140.054855 14688.980469 140.074677 5133.789062 145.039978 5528.274902 149.047333 10361.339844 151.062851 8883.878906 153.054916 286468.8125 153.062973 37792.460938 153.083298 14112.69043 155.070526 52074.828125 155.079514 8338.896484 162.054657 8339.767578 164.034607 10525.150391 165.042206 20590.210938 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241.085617 627.002502 242.059082 481.200012 242.069489 419.676788 243.078445 538.136292 251.361969 411.172913 254.057343 407.295197 257.049286 539.409119 257.079376 460.281708 257.091797 414.328888 258.073822 748.293701 267.077026 456.072693 269.047333 419.892914 269.058044 576.152588 269.095978 553.755493 271.060638 402.009308 271.072723 751.595886 273.073975 663.806274 285.085999 502.201202 286.072906 711.101013 303.096588 730.447327 304.085388 421.012512 315.094025 572.720703 316.080719 538.421875 318.09613 637.079712 319.120667 818.735718 345.108459 761.430786 END IONS BEGIN IONS TITLE=CCMSLIB00013640242 PEPMASS=361.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringaldazine_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(OC)C=C(C=NN=CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC INCHI=InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3 INCHIAUX=YARKTHNUMGKMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640242 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640242 SCANS=1 77.038376 180656.296875 77.044746 22973.609375 77.05899 6813.682129 79.053818 18217.410156 80.025421 21516.220703 81.033081 27126.539062 82.041145 165609.90625 82.047325 18873.75 82.062561 6148.483887 85.028328 122580.101562 85.034798 14103.639648 89.038025 6320.009766 91.041481 23909.789062 91.053627 5039.024902 92.025307 11484.580078 92.04937 7408.062988 93.033226 95801.132812 93.040108 10424.80957 93.057106 38251.488281 93.064018 5523.620117 95.012642 14556.419922 95.049042 149354.90625 95.055832 17976.529297 95.071831 5354.779785 97.028015 10895.790039 97.064644 31749.75 104.04924 18280.300781 105.057106 17032.419922 106.065018 24900.509766 107.036682 6505.549805 107.04892 6636.667969 107.07296 7063.541992 108.020515 100347.796875 108.027695 13356.169922 108.04377 6634.5 109.052094 9386.578125 110.036156 120019.296875 110.043282 12053.450195 110.058929 5708.045898 118.028481 6072.150879 119.036415 40884.800781 119.043549 5625.809082 120.020393 6176.898926 120.044357 37764.570312 120.051399 5011.395996 121.028488 5457.846191 121.052147 81621.578125 121.059608 12398.80957 122.036041 7382.935059 123.007599 94998.25 123.014984 12877.25 123.043915 72189.0 123.051643 11225.280273 125.023376 70821.273438 125.031235 10137.549805 125.059631 29841.150391 134.060287 7563.230957 135.031265 13075.269531 135.068268 9030.896484 136.03949 9733.368164 137.02359 31075.560547 137.047028 24870.349609 138.031174 70614.820312 138.039124 9655.790039 138.055023 30590.589844 140.046799 309657.59375 140.054947 33702.398438 140.074081 13275.299805 146.04747 9199.273438 147.031693 5976.429199 149.047211 12361.839844 150.018738 7446.042969 150.054962 15843.169922 151.0625 12799.849609 152.071106 6139.193848 153.05455 25911.210938 155.070572 14594.259766 162.018539 6036.787109 162.054657 12346.530273 164.034195 52355.570312 164.042953 7641.785156 166.049988 55910.890625 166.058838 6598.021973 180.065536 22850.380859 182.081207 29501.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013640243 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640243 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640243 SCANS=1 77.038338 18036.429688 86.023026 3496.083984 87.054855 84926.078125 87.061256 9613.423828 91.054237 9534.28125 93.069359 14283.030273 103.053665 51136.230469 103.060448 6326.026855 115.049683 96167.5 115.056961 13021.05957 115.071915 3315.226074 120.080559 3330887.0 120.106071 179361.90625 120.214294 3771.562012 121.090881 7049.435059 125.033768 9149.383789 131.048492 23164.259766 131.056686 3589.637939 132.080276 78335.421875 132.088379 10180.209961 148.07489 3980.657959 149.059158 27166.359375 149.067108 3756.291992 149.107086 5173.632812 160.074997 3575.645996 161.106461 4586.710938 166.085831 1122001.0 166.094772 53210.570312 166.10434 60321.191406 166.115784 57838.558594 177.10173 582823.625 177.110687 50687.441406 177.13266 28252.839844 178.085724 9619.672852 188.069473 5601.896973 189.101517 12488.389648 205.096542 374786.09375 205.105942 43183.570312 205.125626 18448.380859 217.095932 12813.990234 223.106979 239913.5 223.117325 30920.789062 223.138107 10442.900391 233.090851 12092.629883 234.122543 4350.240234 235.106613 18729.130859 244.106766 4744.664062 262.117554 41277.859375 262.128296 5812.759766 280.127808 15421.150391 290.112366 24844.019531 290.123749 3878.697998 END IONS BEGIN IONS TITLE=CCMSLIB00013640244 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640244 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640244 SCANS=1 77.038437 32079.779297 87.055084 90969.476562 93.069534 31041.929688 103.053963 97177.78125 115.049965 43002.140625 120.080788 2998136.0 120.106194 175044.40625 131.048813 33702.949219 132.080276 51743.679688 166.085754 371871.0 166.093903 40343.679688 177.101669 180402.59375 205.09642 49312.101562 223.107025 38010.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013640245 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640245 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640245 SCANS=1 77.038803 104996.398438 87.055565 134069.5 91.054489 50164.800781 93.070145 122659.5 103.054535 426361.6875 103.061378 47861.488281 120.081459 4331932.0 120.106865 167956.90625 120.11705 156183.703125 120.13945 111703.0 131.049545 70443.328125 132.081146 75974.648438 166.086746 227461.09375 177.102707 75326.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013640246 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640246 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640246 SCANS=1 427.022552 258.841309 535.041565 305.125 543.048462 292.720612 631.03363 285.181793 655.072998 328.066711 691.090149 316.472198 721.081055 336.875 753.086975 461.085907 765.089233 351.185608 789.103577 367.555786 869.105103 405.612793 1055.088135 1953.75 1055.099487 1428.275024 1055.112061 722.476379 1055.127441 498.125 1122.088379 486.787201 1163.164551 284.446411 END IONS BEGIN IONS TITLE=CCMSLIB00013640247 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640247 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640247 SCANS=1 97.029503 194.556793 139.040207 377.028503 205.050995 160.963196 247.062912 273.561005 265.072662 175.024994 272.127319 175.0 409.016846 193.852295 427.026337 269.904297 443.022614 153.657593 451.235382 202.289307 453.011993 528.067078 453.033844 205.074203 455.031586 387.802612 465.047424 281.0 471.019592 594.501221 471.033234 168.657593 495.017944 424.383209 521.018921 217.25 521.039246 245.153 525.082642 152.778793 553.054199 447.917511 565.022156 231.185593 581.09137 150.449997 587.039795 361.480804 587.047974 225.25 589.064758 198.285706 595.051697 239.0 599.042725 177.083298 605.052002 182.012604 631.07428 324.8284 637.050903 150.041702 637.065063 384.523987 655.063965 438.922089 655.075623 312.141296 691.09259 579.751526 691.115662 216.190704 699.064453 169.7202 700.067749 185.482101 709.097351 209.0 709.11438 381.72049 735.06189 186.289307 735.082458 284.339294 735.095825 214.291702 738.128601 214.102295 753.081116 171.5 753.098816 160.611801 789.112366 213.008301 1049.216675 179.175003 1055.09436 695.676697 1055.106323 304.273712 END IONS BEGIN IONS TITLE=CCMSLIB00013640248 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640248 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640248 SCANS=1 163.038864 338.728485 303.016571 367.90741 365.028259 383.39859 365.04245 230.520798 427.030914 768.543579 453.002319 335.390198 455.021423 317.020813 531.054749 332.898193 555.016357 251.119202 563.042358 258.888885 573.020935 207.0 573.031555 377.197815 587.049194 346.160706 615.047241 259.326904 629.057373 322.336487 637.061707 368.187897 681.049683 290.595612 703.085754 236.015594 703.093994 211.0625 717.072205 298.760406 1055.089355 306.450012 END IONS BEGIN IONS TITLE=CCMSLIB00013640249 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_B_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C8=C(O)C=C9OC(C%10=CC=C(O)C(O)=C%10)C(O)CC9=C8O)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2 INCHIAUX=IGVSILAHFPDUTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640249 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640249 SCANS=1 252.856339 339.520813 437.007935 305.644989 437.020294 310.133789 470.040192 255.480301 587.040222 270.691498 592.068237 251.666702 637.05249 296.384094 691.091309 638.60437 691.108459 250.360397 735.096558 276.166504 753.077393 409.041199 753.090942 602.122375 753.105347 257.951294 1055.095947 2467.851074 1055.115723 1348.641968 1055.125366 577.4151 1055.144287 264.025604 END IONS BEGIN IONS TITLE=CCMSLIB00013640250 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_B_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C8=C(O)C=C9OC(C%10=CC=C(O)C(O)=C%10)C(O)CC9=C8O)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2 INCHIAUX=IGVSILAHFPDUTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640250 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640250 SCANS=1 123.044258 520.785217 163.039764 607.977417 205.049667 580.0 277.033813 2127.665039 303.009247 542.43103 381.094269 433.894196 410.021729 456.240112 427.029297 505.888885 437.012177 869.195312 439.026123 539.70282 439.033234 450.710114 453.008453 516.224426 455.025665 1066.916992 455.041138 422.338898 469.042236 997.199219 469.051422 438.796112 493.036255 991.466187 495.020233 585.896484 517.043335 612.67511 535.054626 899.084229 573.06366 575.166382 575.045898 434.756805 587.042664 1204.022949 587.05249 1821.63501 599.04187 695.156982 599.054138 594.374329 601.06311 767.418579 611.042542 692.918396 617.058411 775.827026 617.069885 437.257111 625.061523 502.101288 625.069397 616.020325 631.071533 687.210022 637.060913 1091.676025 639.081787 533.958618 655.069397 1006.367004 655.077087 1454.980957 667.073547 716.326111 685.085205 429.930115 691.091675 677.574829 699.056702 906.628723 705.077637 474.312897 709.080444 547.5 709.099487 419.012085 709.113159 451.808105 717.067993 469.455994 721.087463 665.741211 723.095459 1707.375 723.108765 504.901398 733.080078 580.125 741.092896 498.841614 741.109131 573.114624 751.09314 457.571289 765.094788 418.035706 765.110779 467.4935 771.097351 855.122925 789.112122 768.012512 807.121521 834.791809 825.132629 671.414429 843.139893 436.298798 887.119568 426.406891 887.133667 811.148926 917.066345 475.367004 1055.09729 576.82312 1055.106934 798.894714 1207.160645 428.512207 END IONS BEGIN IONS TITLE=CCMSLIB00013640251 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Acutissimin_B_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C8=C(O)C=C9OC(C%10=CC=C(O)C(O)=C%10)C(O)CC9=C8O)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2 INCHIAUX=IGVSILAHFPDUTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640251 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640251 SCANS=1 181.048737 245.160706 205.049225 474.977509 275.020905 233.5625 277.035645 216.019196 363.086334 205.785706 427.02829 555.200684 427.03891 207.020798 437.013 213.266296 469.044342 248.338196 479.020874 210.242599 489.009583 334.133087 583.056519 340.0672 655.077576 330.5 663.037842 264.125 667.065125 213.0 673.079102 435.669098 681.053345 253.406906 691.096069 302.531494 753.097168 203.600693 1167.615723 209.7202 END IONS BEGIN IONS TITLE=CCMSLIB00013640252 PEPMASS=479.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Petunidin-3-O-B-glucopyranoside_30EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(O)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 INCHIAUX=CCQDWIRWKWIUKK-QKYBYQKWSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640252 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640252 SCANS=1 302.043243 5862.030762 317.067017 148534.796875 317.078339 20464.900391 317.102661 6557.265137 END IONS BEGIN IONS TITLE=CCMSLIB00013640253 PEPMASS=479.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Petunidin-3-O-B-glucopyranoside_40EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(O)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 INCHIAUX=CCQDWIRWKWIUKK-QKYBYQKWSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640253 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640253 SCANS=1 274.048309 7093.23584 302.042694 27957.759766 317.066559 104916.703125 317.078217 15789.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013640254 PEPMASS=479.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Petunidin-3-O-B-glucopyranoside_50EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(O)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 INCHIAUX=CCQDWIRWKWIUKK-QKYBYQKWSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640254 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640254 SCANS=1 81.033394 525.576599 131.047943 518.172729 150.031952 482.173187 167.032852 511.013214 190.06192 438.485291 191.035461 502.682404 192.042526 1124.724976 200.050537 750.722229 201.052383 551.767578 203.034149 3718.566895 203.043106 827.56958 217.049377 2523.471924 217.060638 615.542114 218.020126 1206.331055 218.059265 915.020386 228.03801 1905.225952 228.042023 671.266296 229.048309 1725.129028 243.060883 484.25531 245.044373 2415.180908 245.053101 734.086914 246.049362 1423.421997 246.053009 1305.387939 246.05806 1010.43103 256.035736 551.565186 256.041626 520.66217 257.04187 652.834412 273.038116 1708.23999 273.049316 460.568207 274.046509 11675.94043 274.073853 483.489899 274.082886 588.010498 285.039886 628.674988 302.041992 29607.179688 302.076202 1328.947021 303.040741 504.979706 317.065399 29656.150391 317.089569 1258.725952 317.103516 1567.686035 318.064087 1014.255981 END IONS BEGIN IONS TITLE=CCMSLIB00013640256 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kuromanin_40EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C21H20O11/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)/p+1/t16-,17-,18+,19-,21-/m1/s1 INCHIAUX=RKWHWFONKJEUEF-GQUPQBGVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640256 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640256 SCANS=1 287.055237 164440.90625 287.066986 22184.580078 287.08905 6783.714844 END IONS BEGIN IONS TITLE=CCMSLIB00013640257 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kuromanin_50EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C21H20O11/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)/p+1/t16-,17-,18+,19-,21-/m1/s1 INCHIAUX=RKWHWFONKJEUEF-GQUPQBGVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640257 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640257 SCANS=1 81.031212 436.630615 93.032852 666.621399 109.028671 1115.78894 111.007362 674.20697 111.044617 403.720612 115.054314 669.625 119.049995 413.574707 121.027672 948.603882 137.022812 8849.099609 137.030746 1254.171997 139.053497 607.816284 143.048752 544.191284 145.064911 405.743195 147.042496 602.434326 149.02327 1647.133057 150.02977 786.992371 157.06604 781.711975 161.059921 887.618713 165.018585 467.143188 167.049026 579.294922 169.064957 498.576294 171.044189 803.603577 175.038223 1342.286011 175.074036 428.32901 176.044861 484.270691 177.014816 453.451904 185.059677 2090.681885 185.067886 537.245728 189.053299 977.172913 189.063797 471.410187 191.034897 801.396118 199.040192 500.439514 213.054337 6546.921875 213.064987 1296.000977 216.041641 1081.996948 230.05661 453.700012 231.064697 3200.533936 231.075195 528.724304 241.048096 3114.934082 241.052948 1214.754028 242.057007 1268.553955 258.053619 639.569519 259.061035 1052.310059 269.04364 1551.991943 287.05481 119652.5 287.066071 18753.75 287.088684 4703.147949 288.073914 497.754089 END IONS BEGIN IONS TITLE=CCMSLIB00013640259 PEPMASS=463.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Peonidin-3-O-glucoside_40EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 INCHIAUX=ZZWPMFROUHHAKY-OUUKCGNVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640259 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640259 SCANS=1 286.048248 18160.419922 301.071442 64532.601562 301.083374 10846.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013640260 PEPMASS=463.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Peonidin-3-O-glucoside_50EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 INCHIAUX=ZZWPMFROUHHAKY-OUUKCGNVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640260 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640260 SCANS=1 151.038864 449.334503 175.034744 460.125 185.059708 643.649414 201.054764 1966.363037 202.063034 4177.809082 202.073029 916.651428 212.047226 644.009827 213.054886 1636.598999 216.043045 583.661316 229.050247 3229.014893 229.061768 423.395599 230.058289 4855.452148 230.067307 1069.225952 241.050369 1459.506958 257.044128 2533.326904 258.052765 10499.290039 258.063843 1611.720947 268.03595 2631.281006 268.04953 405.338013 285.038727 1172.373047 286.04776 33464.878906 286.059906 4978.259766 286.075378 1342.668945 286.087036 1333.124023 286.129303 400.980804 301.071045 27449.570312 301.082642 3742.887939 301.105408 1210.522949 END IONS BEGIN IONS TITLE=CCMSLIB00013640262 PEPMASS=493.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Oenin_40EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 INCHIAUX=PXUQTDZNOHRWLI-OXUVVOBNSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640262 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640262 SCANS=1 315.049683 4746.851074 331.080872 42069.441406 331.092773 6964.058105 END IONS BEGIN IONS TITLE=CCMSLIB00013640263 PEPMASS=493.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Oenin_50EV [M]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 INCHIAUX=PXUQTDZNOHRWLI-OXUVVOBNSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640263 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640263 SCANS=1 150.030655 1346.099976 178.025314 1608.264038 179.03241 1467.251953 186.032715 411.244995 191.03157 547.291016 213.052902 949.505676 242.056305 3823.23999 242.066849 775.496216 245.042679 1203.16394 269.04306 958.972717 269.046509 728.205688 270.051453 2858.574951 270.060455 867.924927 273.03891 552.710876 286.046265 2662.795898 287.054596 7249.513184 287.066132 943.625671 298.046936 2181.012939 299.053467 1957.001953 301.032532 792.010925 313.034637 408.125 315.049438 15686.089844 315.060089 2805.253906 315.081207 474.783691 331.080383 17538.470703 331.092499 2826.667969 331.11261 678.207886 331.121643 691.274414 END IONS BEGIN IONS TITLE=CCMSLIB00013640264 PEPMASS=479.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin-3-O-glucoside_20EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 INCHIAUX=CQLRUIIRRZYHHS-LFXZADKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640264 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640264 SCANS=1 170.022385 402.556 201.010391 242.5 404.681915 146.781296 431.200348 163.142899 437.817871 213.75 445.086609 114.020798 461.695923 309.226807 479.222931 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640266 PEPMASS=509.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringetin-3-O-glucoside_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640266 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640266 SCANS=1 85.027481 3545.360107 286.047363 2133.448975 287.055359 4247.943848 347.076019 19359.830078 347.088654 2936.988037 END IONS BEGIN IONS TITLE=CCMSLIB00013640267 PEPMASS=509.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringetin-3-O-glucoside_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640267 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640267 SCANS=1 71.049538 651.375 81.033401 819.472717 85.028229 1461.0 97.02729 919.646973 109.028252 976.234985 139.038696 956.347778 153.017105 1872.571045 153.05426 1343.416992 154.061722 724.554382 165.017944 606.555786 178.026535 827.280029 181.048477 590.105774 244.036667 975.358582 258.052368 2485.336914 258.060242 538.777222 259.059753 1775.203979 261.040375 731.667419 273.072205 554.226929 285.040405 974.366882 286.047394 2103.608887 287.054321 4408.174805 289.032898 971.373901 303.049316 1898.983032 314.041656 729.263306 331.043732 1932.802979 347.076477 2136.061035 END IONS BEGIN IONS TITLE=CCMSLIB00013640268 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640268 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640268 SCANS=1 71.049316 17366.169922 85.028938 14529.290039 303.051544 48864.050781 303.063019 8819.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013640269 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640269 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640269 SCANS=1 71.049408 12961.110352 85.028564 10191.0 303.051117 27998.230469 303.062714 5069.291992 END IONS BEGIN IONS TITLE=CCMSLIB00013640270 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Quercitrin_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640270 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640270 SCANS=1 71.049065 7650.452148 71.055489 1344.78894 73.028419 1067.894043 85.028656 5711.720215 85.035675 980.386414 109.027557 774.190979 111.006683 883.092407 121.028648 503.29361 137.023041 1057.94397 149.023148 686.76593 153.017532 1949.791016 153.026672 524.334778 163.038391 879.635681 165.018646 2154.083008 173.060272 700.152283 201.054489 1127.535034 219.065491 623.335205 229.048035 1761.160034 257.042694 753.710999 257.04892 523.783081 274.047699 526.910217 285.038269 529.721924 303.049927 9726.19043 303.062531 1687.819946 END IONS BEGIN IONS TITLE=CCMSLIB00013640271 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640271 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640271 SCANS=1 81.032631 5461.37207 85.027649 44183.050781 85.034012 5469.208984 97.027672 16813.060547 127.038292 7946.507812 287.054626 360294.59375 287.064911 43513.78125 287.094208 17970.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013640272 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640272 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640272 SCANS=1 81.032776 6750.461914 85.027763 31405.419922 97.027496 12433.049805 109.028023 6202.415039 153.01741 7492.662109 165.017288 8133.312988 287.05426 248321.09375 287.064392 33303.941406 287.087952 12233.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013640273 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640273 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640273 SCANS=1 71.048538 1803.003052 73.027817 2078.511963 79.052872 645.643127 81.032921 6596.914062 81.039238 1002.187012 83.012703 632.502014 85.02787 20587.390625 85.035378 2316.143066 85.04261 624.008423 85.04911 819.524597 87.042953 1211.295044 93.032272 853.058411 93.034546 531.627319 94.041039 637.00177 95.012199 675.385315 97.02813 10094.730469 97.034958 1250.781006 99.042297 645.025818 101.023277 906.382385 105.032722 1920.166992 107.04866 2028.759033 107.055779 757.60498 109.027588 3475.264893 109.036125 522.290283 111.006569 3796.031006 111.01387 892.456909 121.027428 14442.179688 121.034683 1985.875 121.064964 603.0 127.037643 1074.005005 129.07019 896.55658 133.027634 3190.121094 133.035614 514.90741 135.041504 627.259827 135.044327 643.481995 137.023209 4515.210938 137.03212 804.003479 141.06842 641.06781 143.048676 671.023071 147.044113 3372.105957 147.053299 528.030273 153.017715 21413.859375 153.024902 3435.625 153.038254 718.819885 153.046188 780.309082 157.063354 3885.647949 157.072021 929.130676 161.023575 686.406616 161.059113 1011.406006 165.017441 13549.209961 165.026184 1725.311035 165.030975 594.71698 165.043289 555.612183 167.04921 796.597412 171.044113 1792.104004 175.038925 838.652527 185.058929 2744.666016 185.068207 761.875977 189.055695 1359.959961 197.056641 901.436096 197.060608 938.889771 199.036575 585.505188 203.032562 622.669495 203.07074 1428.887939 213.054626 8281.47168 213.064484 1140.208008 217.048782 685.338928 231.064835 5135.726074 231.076447 543.302124 241.049271 5094.509766 241.06102 670.903076 243.063675 700.03717 245.042938 558.770508 258.051849 7877.148926 258.059021 1275.588989 258.065063 984.219482 269.042511 1656.520996 287.05481 116748.796875 287.065125 17493.339844 287.088837 4976.459961 299.055511 620.178284 END IONS BEGIN IONS TITLE=CCMSLIB00013640274 PEPMASS=347.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringetin_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(OC)C(O)=C(OC)C3 INCHI=InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 INCHIAUX=UZMAPBJVXOGOFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640274 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640274 SCANS=1 165.02594 682.517578 258.059479 921.746094 269.048798 644.48407 285.049286 686.429688 286.058289 855.171875 287.063843 1409.526001 287.068481 652.015381 291.095093 722.543823 331.053986 1046.989014 347.087555 776.886414 END IONS BEGIN IONS TITLE=CCMSLIB00013640275 PEPMASS=347.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Syringetin_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(OC)C(O)=C(OC)C3 INCHI=InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 INCHIAUX=UZMAPBJVXOGOFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640275 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640275 SCANS=1 105.041672 252.454498 109.037117 283.173096 137.069199 351.160706 139.047424 282.089386 153.028061 563.06427 185.072235 310.320099 188.055588 336.571014 203.047882 289.111511 229.060547 300.211487 244.046677 337.728485 244.802551 363.644714 258.060303 670.75 259.067932 277.117615 269.052307 1087.505981 272.043121 264.600006 283.031952 511.792908 283.042542 255.027802 285.051575 265.25 286.059296 408.6474 287.065369 281.778412 302.049591 561.034485 315.058777 273.125 331.046234 256.200012 331.05719 763.897888 332.056396 451.119202 END IONS BEGIN IONS TITLE=CCMSLIB00013640276 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2_30EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640276 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640276 SCANS=1 123.043259 13074.169922 139.037796 5328.431152 259.05899 5141.687988 287.05426 246963.90625 287.065277 31050.150391 287.08902 11581.019531 299.053833 9952.071289 419.075226 9159.626953 425.086243 8158.956055 437.085999 6014.14502 END IONS BEGIN IONS TITLE=CCMSLIB00013640277 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2_40EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640277 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640277 SCANS=1 123.042809 10170.679688 271.057861 5486.262207 287.053406 204928.09375 287.064423 28123.150391 287.086914 9163.267578 299.053314 7378.648926 419.074738 5310.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640278 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2_50EV [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640278 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640278 SCANS=1 77.039062 1421.927002 85.028976 620.951294 91.055321 677.157898 93.033966 1054.000977 105.034225 1013.559998 109.029175 2705.037109 109.036034 640.802429 111.007729 1557.75 119.049126 1894.661011 121.029266 1472.199951 123.044586 51888.679688 123.051796 6337.131836 123.067421 2116.457031 127.039703 5602.668945 127.048698 990.416077 128.062195 700.628113 129.070145 1064.39502 131.049316 700.161682 135.046158 774.934082 137.024185 25160.089844 137.03154 3588.010986 137.049423 1070.694946 139.039291 11379.719727 139.047379 1342.198975 141.071564 694.150024 143.048996 894.344788 145.066147 752.438171 147.045242 8636.689453 147.054382 1415.520996 149.024109 11853.120117 149.032623 1515.58606 149.060043 919.628784 151.039536 3182.761963 153.018387 2859.840088 155.034073 2335.593018 157.065323 1539.734009 159.04686 738.827087 159.080307 939.059875 161.023865 664.046875 161.060654 4006.850098 161.067978 669.518982 161.071594 612.108582 163.03952 4275.958008 163.047928 1256.427979 163.075348 1005.948975 165.019379 1978.535034 165.056412 1140.68103 167.035736 1422.626953 167.049789 1850.598999 169.065506 715.506714 171.04483 1659.207031 173.060501 1680.881958 175.038971 5646.641113 175.046753 742.882385 175.07489 1019.890015 177.019363 3758.88208 177.054031 1307.286987 179.034698 1807.847046 183.043488 738.254028 183.04686 660.283203 185.023315 978.623779 185.060486 3728.991943 187.040085 1126.536987 189.054916 5145.291992 189.064362 1094.494019 191.036514 883.804993 197.060425 2766.312012 199.034943 706.524109 199.040161 3047.105957 200.046387 876.267395 201.055176 3313.944092 203.034454 12738.44043 203.047028 1293.479004 203.070206 1767.015991 207.066711 1226.629028 213.054886 7549.049805 213.064514 1512.574951 215.06987 1238.006958 215.073975 939.865112 217.049622 1942.029053 219.069687 611.471191 223.038589 1136.347046 225.05687 1667.126953 227.034164 2716.927002 227.04393 653.150391 227.071411 1234.146973 229.048447 2042.785034 231.065414 15504.450195 231.074997 1921.915039 233.044754 868.155273 239.034149 2235.968018 241.051193 6412.746094 241.061661 715.010498 243.030243 653.174805 243.066818 3855.555908 243.075821 1025.082031 245.044205 5233.368164 245.057526 826.943481 247.060379 4123.050781 247.071289 889.817078 253.049957 1731.209961 255.066071 6070.562988 255.077087 848.901306 257.045776 3927.447021 257.055511 707.515686 259.061493 8198.477539 259.071747 1362.087036 261.077209 641.066528 269.045624 6104.585938 269.056732 791.913818 271.06073 13702.540039 271.071411 2402.525879 273.077423 1329.645996 281.043518 2577.090088 283.059326 3824.193115 283.072693 626.812988 285.039734 941.562805 287.034119 1808.723022 287.041901 904.837708 287.055603 633217.3125 287.06665 58986.628906 287.094513 39270.671875 287.389038 764.346924 287.404541 687.19043 287.445312 650.386902 287.4664 658.918518 287.616486 615.629089 287.846985 663.882202 293.047089 1864.015991 295.059113 1394.689941 297.03949 702.755127 299.055389 18101.789062 299.066956 3244.156006 299.081879 786.057922 299.09256 716.732727 305.082703 808.072021 307.056976 965.111511 307.062286 782.580627 309.077698 2447.99707 311.055573 4122.693848 319.061096 1350.963013 323.054688 2215.687012 329.066345 1309.765015 335.055603 6891.529785 335.068268 1130.56604 345.073151 1147.374023 345.078247 754.625 361.070251 1134.917969 373.069336 881.738892 377.067505 1170.967041 377.100647 617.2771 389.062866 1241.404053 401.063354 915.367371 401.07135 673.132874 407.073669 995.153015 419.075562 9715.750977 419.090576 2256.000977 451.101196 824.456787 541.110229 960.758606 END IONS BEGIN IONS TITLE=CCMSLIB00013640279 PEPMASS=175.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640279 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640279 SCANS=1 77.039719 93895.40625 89.039658 112407.5 103.055351 29052.529297 105.034676 145270.59375 107.050224 23151.269531 119.050339 262575.5 119.057846 29910.380859 130.042404 52012.980469 131.050385 443440.0 131.058121 42983.550781 133.029678 622447.3125 133.037308 52883.910156 133.056564 27623.810547 147.045425 359148.8125 147.053436 38664.359375 175.040573 2235264.0 175.071091 123770.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013640280 PEPMASS=175.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640280 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640280 SCANS=1 77.0485 0.4778 89.0429 0.4329 91.046303 0.1466 93.044502 0.0884 103.058701 0.0503 105.044098 0.3867 119.061096 1.0 130.046204 0.0772 131.060898 0.3109 132.025101 0.0696 133.033401 0.7672 147.057098 0.3876 175.051895 0.452 END IONS BEGIN IONS TITLE=CCMSLIB00013640281 PEPMASS=175.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Methylumbelliferone_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C(=C1)C INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640281 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640281 SCANS=1 77.039833 73245.367188 77.046013 8303.365234 77.060265 2379.615967 88.032219 2258.677979 89.039825 70114.140625 89.046501 8936.00293 89.061699 2413.3479 91.019203 19955.0 91.025612 2752.821045 91.055389 11262.669922 93.034821 38061.039062 93.041893 4005.374023 102.047646 3795.594971 103.055817 3554.637939 104.026924 7592.064941 105.034706 32053.929688 105.042229 3629.870117 117.034836 13019.269531 119.050476 100170.601562 119.057877 11632.620117 130.042587 4684.312012 131.050674 8266.706055 132.02182 10833.129883 133.03006 27240.070312 133.037704 3537.032959 147.045334 10595.969727 147.053848 2339.5979 175.04068 3049.626953 END IONS BEGIN IONS TITLE=CCMSLIB00013640282 PEPMASS=161.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Umbelliferon_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640282 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640282 SCANS=1 105.046501 1.0 117.0383 0.2217 133.041107 0.9035 161.028198 0.3468 END IONS BEGIN IONS TITLE=CCMSLIB00013640283 PEPMASS=191.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Scopoletin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013640283 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640283 SCANS=1 104.026817 153923.703125 104.033691 18324.130859 104.05011 5129.682129 120.021744 42137.839844 120.02903 5529.199219 148.016724 136021.203125 148.02478 16504.849609 148.042145 5379.000977 176.011688 268409.1875 176.02034 30745.220703 176.03833 10386.110352 END IONS BEGIN IONS TITLE=CCMSLIB00013640284 PEPMASS=191.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Scopoletin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013640284 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640284 SCANS=1 104.037498 1.0 120.033302 0.3554 148.028702 0.3182 176.027496 0.1709 END IONS BEGIN IONS TITLE=CCMSLIB00013640285 PEPMASS=191.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Scopoletin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(OC)=CC2C=C1 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=CCMSLIB00013640285 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640285 SCANS=1 92.026596 8931.376953 104.026924 71155.84375 104.034355 9946.860352 120.021667 23972.330078 148.016861 6398.00293 END IONS BEGIN IONS TITLE=CCMSLIB00013640286 PEPMASS=339.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Esculin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640286 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640286 SCANS=1 176.010681 25045.779297 177.018738 1712767.0 177.049438 96375.859375 339.070801 46205.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013640287 PEPMASS=339.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Esculin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640287 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640287 SCANS=1 105.033951 52817.839844 133.028976 129983.203125 148.015671 19990.449219 176.010803 72449.226562 177.018997 2005236.0 177.049652 106373.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013640288 PEPMASS=339.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Esculin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C=1C=C2C(=CC1O)OC(=O)C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640288 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640288 SCANS=1 89.049004 0.0705 105.044601 0.1609 133.041 0.3084 177.035004 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640289 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Aesculetin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013640289 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640289 SCANS=1 77.03994 184233.59375 77.046082 21338.779297 79.019394 41367.351562 81.034981 127803.5 81.041153 15719.900391 89.040047 390522.6875 89.04644 41069.890625 89.061958 15074.990234 93.035034 108497.101562 93.041809 13646.480469 105.035118 667969.1875 105.042137 53997.121094 105.059189 28250.25 107.014366 100808.203125 107.02153 13268.240234 109.030045 29332.550781 121.030075 109589.601562 121.03772 12541.650391 131.014313 10393.730469 133.030197 853318.0 133.038284 51907.539062 133.046951 39504.308594 133.05719 40209.660156 149.02507 198302.5 149.03363 24311.720703 177.020233 992476.8125 177.039444 36937.859375 177.05101 48459.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013640290 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Aesculetin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013640290 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640290 SCANS=1 77.0485 0.6096 79.029602 0.3214 81.044899 0.3139 89.049301 1.0 93.045898 0.3982 105.045097 0.7847 107.021797 0.1936 109.032303 0.0573 121.042503 0.2687 133.041199 0.5148 149.036102 0.1961 177.034103 0.1578 END IONS BEGIN IONS TITLE=CCMSLIB00013640291 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Aesculetin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C=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=CCMSLIB00013640291 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640291 SCANS=1 75.023735 10325.089844 77.039604 56649.761719 77.045341 6720.131836 79.018921 58897.800781 79.025238 6996.742188 81.034447 27207.650391 82.006004 9162.907227 89.039658 107796.0 89.046417 14844.879883 93.034393 32861.101562 93.041183 5496.625977 103.019867 5003.71582 104.026474 8120.450195 105.034531 30916.0 105.041977 5156.602051 107.013687 6769.36084 121.02916 10945.129883 133.02948 9521.329102 149.024658 5108.059082 END IONS BEGIN IONS TITLE=CCMSLIB00013640292 PEPMASS=271.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringenin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013640292 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640292 SCANS=1 83.022301 0.1185 93.043602 0.1465 107.023399 0.3183 119.061897 0.9404 151.018402 1.0 165.031097 0.0564 177.030701 0.115 271.076813 0.2026 END IONS BEGIN IONS TITLE=CCMSLIB00013640293 PEPMASS=271.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringenin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013640293 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640293 SCANS=1 83.013321 96453.40625 83.019829 11341.410156 93.034058 47520.019531 107.013397 142643.59375 107.020485 17526.980469 117.03392 6234.900879 119.04969 560163.1875 119.056931 51558.941406 119.075096 22291.640625 143.04953 10844.030273 145.028595 11844.469727 151.00322 119993.101562 151.011566 14329.0 161.060471 14751.200195 165.018509 11972.290039 177.018967 15489.80957 185.059952 10552.080078 187.039429 24072.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013640294 PEPMASS=271.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringenin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 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=CCMSLIB00013640294 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640294 SCANS=1 83.013229 113083.5 83.019745 12617.200195 93.033951 74162.476562 93.040588 8450.179688 107.013222 96718.296875 107.020287 11831.330078 117.033859 32500.529297 119.04966 811268.375 119.057236 56294.519531 119.075317 35893.671875 143.049545 19039.369141 145.02887 15729.320312 151.00296 21179.349609 187.039276 20735.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013640295 PEPMASS=609.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hesperidin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640295 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640295 SCANS=1 301.07135 330027.59375 301.082092 35758.179688 301.106262 16436.820312 325.070831 8360.03125 609.183105 97699.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013640296 PEPMASS=609.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hesperidin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640296 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640296 SCANS=1 242.057938 5176.430176 286.047028 9486.416992 301.071289 353959.0 301.082428 43466.628906 301.10498 18333.890625 325.071198 13041.790039 343.081177 10041.709961 609.182068 10659.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013640297 PEPMASS=609.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hesperidin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640297 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640297 SCANS=1 242.074203 0.0554 286.06839 0.1331 301.087311 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640298 PEPMASS=609.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neohesperidin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640298 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640298 SCANS=1 301.07251 421479.09375 301.083069 43907.761719 343.083405 37997.058594 489.141174 39984.921875 609.184814 3666122.0 609.238586 193608.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013640299 PEPMASS=609.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neohesperidin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640299 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640299 SCANS=1 125.024948 21726.390625 151.004242 20337.369141 257.08313 20565.259766 283.062256 34070.601562 286.049286 47969.699219 301.073425 1774803.0 301.098175 81753.359375 301.112701 114925.101562 325.07309 54419.578125 343.083679 103419.703125 403.105103 49930.859375 489.142151 115738.601562 594.160583 21011.820312 609.185242 1543556.0 609.22168 91422.078125 609.238708 97857.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013640300 PEPMASS=609.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neohesperidin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640300 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640300 SCANS=1 286.065613 0.1037 301.092712 1.0 609.210083 0.0848 END IONS BEGIN IONS TITLE=CCMSLIB00013640301 PEPMASS=303.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Taxifolin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640301 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640301 SCANS=1 125.035599 1.0 149.042099 0.0663 151.038696 0.221 152.015594 0.0751 153.033401 0.1158 175.055298 0.1683 177.034897 0.1069 179.003494 0.0558 193.055496 0.0575 199.052597 0.0936 217.067505 0.1599 241.070206 0.0908 285.055389 0.2283 END IONS BEGIN IONS TITLE=CCMSLIB00013640302 PEPMASS=303.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Taxifolin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640302 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640302 SCANS=1 81.0345 24445.210938 83.013817 149668.40625 83.020233 18469.240234 93.034645 17931.369141 96.021759 20490.789062 105.034592 15152.959961 107.013786 67781.40625 108.021767 21650.849609 109.029587 57958.691406 111.008804 14093.089844 121.029579 77154.453125 122.03717 28098.890625 123.045189 133172.09375 123.052864 16079.94043 124.016663 58058.699219 125.024635 1189779.0 125.040352 55785.140625 125.050682 55652.820312 133.029327 14669.650391 137.024307 20901.519531 143.050232 15227.889648 145.029907 12621.570312 146.037476 16681.099609 147.045227 35565.390625 149.024582 81846.953125 149.032761 12073.320312 150.032486 150805.703125 150.040649 19155.339844 151.003799 169109.296875 151.012024 19812.880859 151.040146 150085.703125 151.048019 20884.390625 152.011566 140617.90625 152.020004 16532.919922 153.019318 102033.898438 153.027435 12530.280273 159.045319 13308.849609 160.05307 12082.740234 161.061096 20329.140625 164.048111 13716.94043 165.055984 28035.460938 171.04541 30982.609375 172.053131 14341.240234 173.060837 14129.110352 174.032333 55326.03125 175.040359 158304.0 175.0495 20865.619141 177.019562 56318.738281 178.998917 19525.259766 185.060974 15271.269531 188.048096 45293.050781 189.055862 74577.046875 191.03511 15091.379883 193.050827 73664.859375 199.040115 90694.5625 199.049911 13193.209961 201.01947 42031.789062 213.05545 23707.140625 216.04277 21178.380859 217.05098 73493.953125 241.050903 24176.880859 285.040771 12806.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013640303 PEPMASS=303.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Taxifolin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640303 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640303 SCANS=1 77.039642 7373.834961 81.034615 33178.53125 82.005905 10236.839844 83.013901 154238.703125 83.020317 15563.330078 85.029457 8491.649414 93.034615 35860.640625 95.013901 5116.009766 95.050415 8885.126953 96.021637 51784.0 96.028572 7173.173828 105.034492 23881.779297 107.013924 51930.949219 107.021156 6621.289062 108.02169 18264.669922 109.029472 37220.058594 109.037071 5184.668945 111.008911 9480.192383 119.050217 12086.799805 121.029572 62807.171875 121.03701 7864.976074 122.037498 48417.441406 122.044594 6894.371094 123.045326 151539.0 123.053093 20848.300781 123.068222 5539.913086 124.016701 56663.839844 124.024597 6942.583984 125.024521 423714.59375 125.032143 44183.199219 125.050529 17766.099609 129.034531 18081.730469 130.042847 5218.083984 131.049942 5503.645996 133.029816 13811.25 133.066452 6972.36377 137.024551 7546.116211 143.049988 17925.630859 145.029907 29424.009766 146.037735 20552.0 147.045242 27921.029297 149.024445 35740.851562 149.032104 5446.062988 149.061493 5313.794922 150.03241 131136.59375 150.040497 18536.839844 150.057663 5645.694824 151.004059 53923.941406 151.012329 7996.307129 151.040085 56427.148438 151.048126 8781.050781 152.011658 33173.660156 152.021027 5593.375977 153.019485 16570.689453 158.037949 6116.882812 159.045212 13624.070312 160.053497 8367.857422 161.061035 14086.160156 164.048401 12619.25 165.056335 13960.030273 170.036865 6112.21582 171.04567 18161.970703 172.053253 7541.545898 173.024399 11574.790039 174.032471 43282.25 174.042343 5925.350098 175.040451 50044.488281 175.048874 8132.862793 177.019684 9908.413086 185.06134 7533.446777 187.040512 9923.681641 188.048019 23354.390625 189.055206 18114.919922 193.050995 10509.30957 198.032394 5886.173828 199.040359 20515.519531 201.019882 23837.050781 213.056519 5239.796875 216.042328 6937.829102 217.050491 7328.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013640307 PEPMASS=611.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Nehosperidin_dihydrochalcone_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C3=CC(O)=C(C(CCC4=CC(O)=C(OC)C=C4)=O)C(O)=C3 INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640307 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640307 SCANS=1 125.02417 119033.296875 125.031532 14852.879883 152.011307 10267.150391 166.026291 16074.44043 285.076233 12101.459961 288.063477 18150.400391 303.087067 657412.0 303.098267 50654.0 303.126831 36393.960938 327.086853 70414.273438 327.098206 11425.639648 345.096954 41538.46875 357.097229 13330.429688 369.098022 10457.929688 387.107727 21361.910156 405.118256 38494.359375 431.133453 11301.099609 433.134552 20924.320312 447.128418 15995.799805 449.144012 10556.929688 491.154724 107264.5 593.185303 10261.759766 611.197266 1023916.0 611.231445 63294.089844 611.252075 51276.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013640308 PEPMASS=611.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Nehosperidin_dihydrochalcone_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1)C3=CC(O)=C(C(CCC4=CC(O)=C(OC)C=C4)=O)C(O)=C3 INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640308 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640308 SCANS=1 125.035301 0.3635 166.038605 0.067 288.102814 0.0774 303.47821 1.0 327.104889 0.0736 491.180695 0.0587 611.197327 0.1312 END IONS BEGIN IONS TITLE=CCMSLIB00013640309 PEPMASS=301.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,6?-Dihydroxy-4,4?-dimethoxydihydrochalcone_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=1C(O)=CC(OC)=CC1O)CCC2=CC=C(OC)C=C2 INCHI=InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3 INCHIAUX=VVDZZNWYISOIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640309 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640309 SCANS=1 119.050285 17519.019531 124.016609 68291.632812 124.024635 8058.382812 139.040039 35654.210938 152.011703 434063.90625 152.019485 42278.851562 152.0401 17804.220703 165.019424 54762.269531 165.027985 7518.709961 166.026962 45908.128906 167.034927 10486.889648 180.042694 75464.132812 180.051941 11278.05957 188.048447 10172.990234 193.050659 19793.710938 203.07132 39018.578125 240.079559 9162.209961 253.050522 99742.578125 253.06073 16158.400391 268.073883 166179.5 268.084503 21427.400391 283.09726 139362.296875 283.108124 19809.349609 286.084351 96666.617188 286.095032 16107.219727 301.107941 714035.625 301.118561 48228.058594 301.130768 44136.0 301.147308 39009.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013640310 PEPMASS=301.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,6?-Dihydroxy-4,4?-dimethoxydihydrochalcone_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=1C(O)=CC(OC)=CC1O)CCC2=CC=C(OC)C=C2 INCHI=InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3 INCHIAUX=VVDZZNWYISOIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640310 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640310 SCANS=1 96.032799 0.1113 119.0485 0.1177 124.026703 0.708 139.053696 0.0752 152.023605 1.0 165.034195 0.1351 166.038406 0.0558 188.063004 0.0821 193.063004 0.0634 225.070297 0.0561 253.063995 0.5779 268.104187 0.1401 301.127106 0.0749 END IONS BEGIN IONS TITLE=CCMSLIB00013640311 PEPMASS=301.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,6?-Dihydroxy-4,4?-dimethoxydihydrochalcone_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C=1C(O)=CC(OC)=CC1O)CCC2=CC=C(OC)C=C2 INCHI=InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3 INCHIAUX=VVDZZNWYISOIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640311 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640311 SCANS=1 82.006302 10350.490234 89.003662 9073.623047 91.019547 5031.762207 94.006042 5779.047852 95.014038 13247.030273 96.022156 101764.796875 96.028915 12467.870117 97.029869 17229.060547 119.050735 57326.910156 119.058495 7860.978027 121.030479 6231.0 124.017006 248975.703125 124.024498 29553.310547 124.042747 10152.679688 137.024796 17505.900391 139.040512 7587.268066 149.996445 10385.69043 152.012039 98012.648438 152.020477 13869.80957 157.066467 7323.184082 165.019653 37378.519531 165.028625 5046.018066 178.027679 6039.75293 180.05867 5385.067871 181.06633 14499.240234 188.047897 11678.370117 193.051666 5893.416016 209.06134 13989.379883 225.055923 24292.839844 253.051208 122162.5 253.06131 18067.710938 253.082916 5186.519043 END IONS BEGIN IONS TITLE=CCMSLIB00013640312 PEPMASS=285.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013640312 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640312 SCANS=1 107.012993 9711.000977 151.00322 14522.900391 169.064972 7630.723145 185.059982 9135.004883 187.039307 6498.298828 229.04921 13739.950195 239.033813 6976.821777 257.04538 11795.900391 285.039856 624024.8125 285.050812 44232.589844 285.078308 34619.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013640313 PEPMASS=285.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013640313 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640313 SCANS=1 83.013191 11223.75 93.033928 31422.630859 105.034065 5744.00293 107.013405 15639.280273 108.021004 7856.39502 109.028793 12683.610352 117.034332 9795.686523 131.049789 5303.536133 133.028519 5884.681152 135.008102 8914.875977 137.024063 9687.267578 143.049774 17397.220703 145.029144 10893.929688 151.003433 8277.254883 154.041763 8078.916992 155.05014 7241.060059 157.028946 6113.875 157.065445 10875.30957 159.044724 15120.129883 161.023575 6430.373047 163.003387 7530.294922 167.049896 5028.839844 169.065674 12086.599609 171.044662 14595.019531 183.0448 7814.275879 184.051422 6238.564941 185.060425 20738.0 187.039352 23183.199219 201.055023 6514.556152 211.039154 15334.730469 213.05542 6285.723145 214.026825 7546.077148 215.034683 7494.744141 227.034164 10302.75 229.050079 19680.099609 239.034424 25476.460938 243.030045 8225.208984 255.030014 7939.310059 257.045593 5216.089844 285.04007 155023.09375 285.051849 21417.019531 285.074615 6541.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013640314 PEPMASS=285.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013640314 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640314 SCANS=1 77.038803 0.0667 79.018303 0.0553 80.028999 0.0797 83.016197 0.1946 91.018204 0.0889 92.0299 0.1606 93.0354 1.0 95.017403 0.1221 105.0382 0.1237 107.017303 0.1431 108.024597 0.3981 109.032204 0.1731 117.046501 0.553 119.031303 0.1303 121.028702 0.0573 129.034302 0.0615 130.046097 0.1201 131.054398 0.125 133.047302 0.1121 135.026398 0.1543 136.015503 0.0787 141.052902 0.0692 143.054092 0.4385 145.044098 0.3252 151.022003 0.0873 154.042496 0.0749 155.053406 0.142 156.062103 0.1068 157.051605 0.2637 158.040695 0.1363 159.049103 0.3663 161.038193 0.2062 163.003799 0.0582 167.054398 0.1378 171.050201 0.1679 173.041504 0.0835 182.042206 0.095 183.049301 0.1747 184.051605 0.0658 185.051102 0.2492 187.044098 0.274 190.997604 0.0673 211.044205 0.2637 213.036407 0.0963 214.026306 0.0509 215.0336 0.0592 227.040207 0.2451 229.050095 0.0513 239.039398 0.2682 255.033997 0.1996 267.029694 0.056 285.045502 0.2471 END IONS BEGIN IONS TITLE=CCMSLIB00013640315 PEPMASS=477.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640315 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640315 SCANS=1 71.013809 33044.839844 113.024666 54041.328125 151.004074 51700.519531 175.025085 24403.259766 178.998764 46494.539062 301.036438 2166879.0 301.075439 124868.796875 477.068115 212599.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013640316 PEPMASS=477.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640316 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640316 SCANS=1 71.013924 45164.890625 85.029808 31939.369141 107.014008 22888.519531 113.024666 38333.808594 121.029892 47518.601562 151.004074 324210.40625 151.012146 36073.601562 163.00383 38472.078125 178.999008 257886.5 179.007629 32234.880859 229.051025 24581.009766 245.046326 25615.070312 255.030426 43747.730469 273.040649 59201.789062 283.025299 57700.871094 301.036438 1976560.0 301.075623 116914.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013640317 PEPMASS=477.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucuronide_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O 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)/t14-,15-,16+,19-,21+/m0/s1 INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640317 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640317 SCANS=1 71.023804 0.0793 85.040398 0.0538 107.023598 0.1376 109.027802 0.0764 121.040199 0.2057 151.016098 1.0 163.017899 0.2009 179.010605 0.4755 211.053207 0.1142 227.051605 0.06 229.078003 0.0835 239.052994 0.0533 245.059494 0.1598 255.044495 0.2434 273.056 0.1385 283.05719 0.1376 300.042786 0.0629 301.479797 0.9616 END IONS BEGIN IONS TITLE=CCMSLIB00013640318 PEPMASS=463.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640318 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640318 SCANS=1 151.003342 37063.570312 178.99826 36578.929688 255.029388 20557.769531 271.024353 39450.710938 300.027374 1461472.0 300.066772 84941.90625 301.035004 995651.8125 301.059814 47842.328125 301.074677 57013.039062 343.044708 18439.460938 463.087708 1355708.0 463.118408 67624.84375 463.136169 78820.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013640319 PEPMASS=463.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640319 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640319 SCANS=1 151.003403 98077.5 178.998108 74170.570312 243.029022 26646.609375 255.029343 124090.898438 271.023895 278045.40625 271.034393 30876.580078 300.027252 2752480.0 300.066498 185804.09375 301.046082 42478.210938 301.059845 37080.921875 463.086823 61737.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013640320 PEPMASS=463.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin-3-O-glucoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640320 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640320 SCANS=1 151.015198 0.1316 179.0121 0.0585 243.0439 0.1376 255.045502 0.329 271.045685 0.6737 300.095886 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640321 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hyperoside_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640321 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640321 SCANS=1 151.003983 28566.150391 178.999084 31769.519531 255.030304 16451.939453 271.025208 35938.671875 300.028625 1411487.0 300.053223 73679.367188 300.067963 86035.492188 301.036163 815192.8125 301.060852 42940.898438 301.075378 46713.511719 343.047272 16576.650391 463.089569 1224587.0 463.120209 87551.296875 463.137604 73568.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013640322 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hyperoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640322 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640322 SCANS=1 151.003738 100577.796875 178.998718 71096.78125 243.03009 26995.210938 255.03006 124246.898438 271.024963 289416.6875 271.035614 32424.580078 300.02829 3045361.0 300.067322 191725.296875 301.046326 41936.328125 301.059753 39567.121094 463.088318 81417.757812 END IONS BEGIN IONS TITLE=CCMSLIB00013640323 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Hyperoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O 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/t13-,15+,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640323 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640323 SCANS=1 151.014999 0.122 179.010803 0.0577 243.045395 0.1268 255.045898 0.3205 271.045013 0.6585 300.047699 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640324 PEPMASS=315.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013640324 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640324 SCANS=1 107.013344 13015.820312 151.003189 62557.839844 151.011597 9147.802734 164.010544 13767.980469 255.028198 8995.775391 271.024109 16231.450195 272.031921 11889.139648 283.024658 8542.984375 300.027069 846863.375 300.051208 37396.371094 300.066895 47820.378906 315.050354 408198.5 315.060455 42771.101562 315.090332 21873.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013640325 PEPMASS=315.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013640325 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640325 SCANS=1 83.013329 43343.101562 83.019852 7289.269043 94.005501 5374.237793 107.013283 101195.203125 107.020462 13319.19043 108.021179 35205.589844 120.021446 8445.385742 122.00013 10068.179688 124.016045 14980.389648 135.008057 9700.356445 136.016098 35079.230469 148.015961 49814.160156 148.024261 5959.666992 149.995407 24538.5 151.003098 243031.796875 151.011475 28963.330078 151.031418 9492.302734 163.003082 23906.849609 164.010849 65194.769531 164.019348 9259.331055 172.052567 6440.162109 183.044083 5336.554199 188.047424 5186.530762 189.018448 6042.324219 192.006348 6043.36084 200.046432 10792.929688 202.026932 5459.005859 211.039841 9022.326172 215.033905 10321.299805 216.042038 25794.539062 226.025803 6587.875 227.033798 32092.429688 228.041611 10848.700195 243.029175 27953.259766 244.036469 12546.419922 255.0289 38435.78125 255.039841 7015.478027 271.023743 75559.28125 271.033478 9191.916992 283.023682 44091.800781 299.018921 16953.789062 300.026825 421249.40625 300.037262 43411.359375 300.066193 21597.429688 315.049774 17707.75 END IONS BEGIN IONS TITLE=CCMSLIB00013640326 PEPMASS=315.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 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=CCMSLIB00013640326 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640326 SCANS=1 83.021797 0.6889 91.022102 0.0518 94.008797 0.1167 95.016998 0.061 107.022797 1.0 108.031601 0.7378 120.033897 0.2313 122.015503 0.1007 124.019501 0.0786 135.022293 0.1222 136.026993 0.2453 148.027206 0.6687 149.999405 0.0621 151.015701 0.9596 163.035004 0.4803 164.036102 0.438 174.036697 0.0514 183.056107 0.1554 187.030594 0.0657 189.0233 0.0849 199.055099 0.1854 211.044601 0.084 215.049301 0.1518 216.048004 0.0948 227.049606 0.3391 229.020004 0.0507 243.047104 0.3091 255.044205 0.2956 271.071594 0.4141 283.040314 0.2564 299.024902 0.1188 300.049103 0.2342 END IONS BEGIN IONS TITLE=CCMSLIB00013640327 PEPMASS=449.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Astilbin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640327 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640327 SCANS=1 83.013557 9044.703125 107.014099 23847.339844 125.024536 112761.0 125.032196 15390.820312 150.032181 25475.570312 151.003815 834498.625 151.012299 53648.109375 151.021301 41085.0 151.039764 82494.773438 177.019196 36878.660156 178.998627 88107.898438 179.007339 12929.360352 180.006287 103442.703125 180.01535 15531.209961 241.050293 13323.129883 259.06192 21664.529297 275.05603 17873.820312 285.040558 425143.6875 285.050842 45217.140625 285.078888 24499.669922 297.097931 71361.851562 297.109344 13172.629883 302.042755 21734.929688 303.051239 137126.703125 323.077057 23562.169922 431.09845 9623.610352 449.108612 53348.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013640328 PEPMASS=449.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Astilbin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640328 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640328 SCANS=1 107.0177 0.1228 125.035004 0.1903 150.044693 0.1322 151.034805 1.0 152.0159 0.1804 179.011002 0.1032 180.018997 0.1502 285.055786 0.4318 END IONS BEGIN IONS TITLE=CCMSLIB00013640329 PEPMASS=449.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Astilbin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MPRHSVQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640329 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640329 SCANS=1 83.013863 53921.070312 83.020309 6674.599121 96.021507 6251.082031 105.034218 6353.600098 107.013885 167812.0 107.02124 22093.609375 107.038078 6133.551758 109.029427 8532.853516 121.029449 7437.477051 123.045067 47341.839844 123.052872 7113.625 124.016479 22045.470703 125.024498 150675.0 125.031967 16592.259766 125.048019 5807.844238 133.029526 17656.539062 135.045364 16274.290039 149.024628 13796.400391 150.032227 159758.0 150.040756 22064.550781 150.056885 6100.437012 151.00383 349761.0 151.011902 39310.910156 151.039902 160728.0 151.047806 25359.839844 151.068726 14037.290039 152.011581 240843.09375 152.019714 24395.539062 174.032288 5952.26416 175.039978 30003.509766 176.011444 7045.036133 177.019379 15929.070312 178.998764 44099.96875 179.007935 6224.643066 180.006622 42899.980469 180.015717 5391.26416 189.055481 12633.269531 193.050812 6072.375977 199.040054 27005.009766 201.019257 6382.64502 213.055603 9438.05957 215.034576 5849.121094 216.042389 5308.03418 217.050919 20116.939453 229.050186 5428.942871 241.050491 16102.099609 243.029739 6740.095215 257.045502 14735.389648 259.059906 5064.608887 285.040405 137145.40625 285.051361 19723.080078 285.075562 6753.057129 END IONS BEGIN IONS TITLE=CCMSLIB00013640330 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoastilbin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640330 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640330 SCANS=1 107.013863 29664.740234 125.024483 137244.703125 125.031944 17086.859375 150.032028 32523.599609 151.003845 1144717.0 151.021255 59721.28125 151.039841 108718.703125 177.01915 48493.269531 178.998734 121622.398438 179.007553 15459.219727 180.006424 133388.796875 180.015198 16475.230469 241.05043 16290.570312 259.060974 24394.820312 275.056274 22060.910156 285.040497 602264.8125 285.051208 47970.101562 285.079346 30694.560547 297.097778 107093.398438 297.109039 16252.889648 302.043121 33125.011719 303.050873 206591.5 303.062012 28302.960938 323.076508 32044.150391 431.098602 11514.589844 449.108643 78496.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013640331 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoastilbin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640331 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640331 SCANS=1 107.034798 0.1252 125.035301 0.1769 150.043396 0.1276 151.0271 1.0 152.015594 0.1783 179.011093 0.0996 180.018204 0.1401 285.055695 0.4801 END IONS BEGIN IONS TITLE=CCMSLIB00013640332 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoastilbin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-MFSALPCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640332 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640332 SCANS=1 83.013855 77433.898438 83.020271 10138.360352 96.021858 11014.719727 105.034859 6432.525879 107.013939 242410.90625 107.02124 29814.910156 107.037811 9088.411133 109.029663 13174.209961 121.029419 9085.415039 122.037537 6526.546875 123.045364 74173.703125 123.052597 7998.344238 124.016701 26006.099609 125.024521 216536.0 125.032112 25513.910156 125.047844 7884.457031 133.029419 27897.039062 135.045334 21217.119141 149.024445 19820.330078 150.032455 224146.90625 150.040848 26371.900391 150.05748 9268.225586 151.003952 528799.625 151.011978 46972.789062 151.040131 245559.40625 151.047989 28363.0 151.069077 22038.960938 152.011703 348567.0 152.019653 31819.580078 161.024612 5698.852051 171.044785 7172.404785 174.031921 9504.834961 175.040207 44645.980469 175.048981 5994.699219 176.011688 16292.679688 177.019424 26500.400391 178.998978 63219.058594 179.008835 9580.269531 180.006683 53455.070312 180.015854 8460.038086 185.060928 7119.169922 189.056107 17137.019531 193.05101 8353.978516 197.060715 5512.512207 198.031784 7139.065918 199.0401 34676.539062 199.049454 5606.495117 201.019485 9796.266602 213.055801 15703.769531 215.035248 8787.734375 216.042847 6293.518066 217.050659 28021.150391 217.059967 5370.666016 229.050812 8534.820312 241.050613 33680.011719 243.029999 9139.160156 257.045624 17191.070312 259.061096 7257.176758 275.05722 7299.125 285.040649 215853.0 285.051025 27872.5 285.074188 9480.016602 END IONS BEGIN IONS TITLE=CCMSLIB00013640333 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640333 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640333 SCANS=1 107.012703 30871.179688 125.023506 112011.796875 125.031082 14080.110352 150.031494 24515.900391 151.002838 899377.125 151.011383 50037.910156 151.038895 78979.96875 177.018341 36474.011719 178.997681 97664.921875 179.006622 14403.230469 180.005264 115934.101562 180.014786 14240.469727 199.038925 11944.429688 241.049652 11283.269531 257.044495 11600.870117 259.059845 22495.289062 275.055603 19221.269531 285.039551 469909.8125 285.077362 25722.550781 297.096954 78435.070312 297.108765 12356.429688 302.042389 23096.859375 303.05011 155433.59375 323.076294 22622.490234 431.096191 12142.099609 449.108124 65749.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013640334 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640334 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640334 SCANS=1 107.023499 0.1222 125.033897 0.199 150.043701 0.1231 151.033493 1.0 152.014603 0.1822 179.011505 0.0912 180.017807 0.1585 285.056 0.4254 END IONS BEGIN IONS TITLE=CCMSLIB00013640335 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Neoisoastilbin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-XEXNSLJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640335 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640335 SCANS=1 83.012848 68508.398438 83.01944 8691.776367 87.007729 5664.217773 96.02076 5929.165039 105.033058 6962.736816 107.01281 205437.203125 107.019623 22813.779297 109.028389 11299.700195 121.028763 6890.116211 122.036095 7012.004883 123.044113 65276.050781 123.051979 8056.632812 124.015663 25900.929688 125.023369 182283.203125 125.030754 22190.890625 125.0495 6865.745117 133.02858 23667.369141 135.044128 20148.710938 149.023209 20473.679688 150.031296 209762.59375 150.039459 22494.560547 150.05957 8364.536133 151.002701 442447.59375 151.010651 46430.371094 151.039032 210415.796875 151.046951 24726.929688 151.067642 18060.279297 152.010468 291903.90625 152.018417 31111.769531 171.044113 6149.556152 174.030701 5154.446777 175.03862 37247.589844 176.010529 10418.719727 177.018234 21129.810547 178.997437 55216.730469 179.007309 8754.438477 180.005264 53839.230469 180.014175 8265.441406 185.06012 7470.703125 188.046677 5209.658203 189.054504 15470.790039 193.05043 8104.179199 198.031342 5908.456055 199.03923 28461.400391 201.018051 9275.490234 213.05426 12936.299805 215.034103 8741.213867 216.042114 5475.028809 217.049652 27310.300781 229.049011 5750.868164 241.049423 24841.779297 243.028671 8484.025391 257.044647 14797.230469 259.059937 5727.768066 285.039551 164773.796875 285.050293 23434.460938 285.074371 7503.596191 END IONS BEGIN IONS TITLE=CCMSLIB00013640336 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoastilbin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640336 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640336 SCANS=1 107.013527 18700.460938 125.024292 84069.3125 125.031639 10975.919922 150.032059 18535.509766 151.00351 649892.3125 151.012085 48403.210938 151.039612 60839.050781 177.018753 34755.140625 178.998154 84432.6875 179.007706 10836.469727 180.006226 82880.34375 180.014984 10699.44043 199.039078 7677.805176 217.050766 7089.788086 241.049835 9067.439453 257.0448 6604.908203 259.060852 13178.860352 275.056122 12408.160156 285.040039 354965.8125 285.050842 41353.160156 285.078552 18831.279297 297.097504 57694.671875 297.110016 9850.210938 302.042786 18129.580078 303.050934 122531.898438 303.062286 17891.810547 323.077484 18959.230469 431.099426 8098.688965 449.108673 46581.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013640337 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoastilbin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640337 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640337 SCANS=1 107.024101 0.1316 125.035599 0.1908 150.043503 0.1162 151.034393 1.0 152.015701 0.1729 177.036606 0.0595 179.014297 0.0974 180.019806 0.1635 285.055511 0.4585 END IONS BEGIN IONS TITLE=CCMSLIB00013640338 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoastilbin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@H]1[C@H](OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 INCHI=InChI=1S/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 INCHIAUX=ZROGCCBNZBKLEL-OOHAXVOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640338 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640338 SCANS=1 83.013748 35248.589844 83.020226 5153.799805 107.013634 120678.5 107.020828 13783.700195 109.029251 7061.592773 123.045006 30366.410156 124.016167 16137.25 125.024223 103139.5 125.031601 13660.950195 133.029083 13900.259766 135.045105 10534.490234 149.023865 7613.351074 150.032181 109299.203125 150.040359 14826.200195 151.00354 258029.296875 151.011536 28655.820312 151.039795 122595.601562 151.047943 18429.080078 151.068588 9481.725586 152.011353 170000.40625 152.019409 18190.050781 175.039673 24000.699219 176.011307 7002.009766 177.01944 10474.269531 178.998016 29951.449219 180.005844 29378.609375 185.060593 5272.565918 189.055603 6992.081055 193.050613 5473.098145 199.039902 16879.050781 213.054672 7590.121094 217.050766 20931.220703 241.050079 15637.730469 257.045227 8853.818359 285.040283 106664.796875 285.051575 16321.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013640339 PEPMASS=382.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=S-N6-succinyladenosine_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1 INCHIAUX=VKGZCEJTCKHMRL-VWJPMABRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640339 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640339 SCANS=1 115.016098 0.3198 134.058502 0.749 162.083206 0.0633 206.095596 1.0 250.063202 0.1117 266.094513 0.1302 382.122406 0.2664 END IONS BEGIN IONS TITLE=CCMSLIB00013640340 PEPMASS=382.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640340 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640340 SCANS=1 71.022499 0.0893 115.013496 0.3702 134.059006 0.772 162.090195 0.0693 206.106796 1.0 250.074097 0.1217 266.104706 0.1599 382.119812 0.2393 END IONS BEGIN IONS TITLE=CCMSLIB00013640341 PEPMASS=382.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640341 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640341 SCANS=1 71.013794 129567.796875 115.003738 150435.0 115.011147 19314.269531 134.047409 1434510.0 134.062653 70931.460938 134.074356 72220.648438 162.078506 155946.90625 162.087265 19417.289062 188.057831 25407.859375 206.068253 231578.203125 206.078079 28341.789062 266.089355 77999.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013640342 PEPMASS=382.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=R-N6-succinyladenosine_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N[C@H](CC(O)=O)C(O)=O)N=CN3)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6-,9-,10-,13-/m1/s1 INCHIAUX=VKGZCEJTCKHMRL-KFRZGLEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640342 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640342 SCANS=1 71.013535 6066.876953 134.047409 76560.023438 134.055298 10680.459961 162.078751 5466.352051 END IONS BEGIN IONS TITLE=CCMSLIB00013640343 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640343 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640343 SCANS=1 72.995697 0.2616 74.000603 0.0543 116.058899 0.523 128.061707 0.5269 130.079407 0.5303 142.079803 0.5329 158.0728 1.0 186.061005 0.238 204.071701 0.1279 END IONS BEGIN IONS TITLE=CCMSLIB00013640344 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640344 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640344 SCANS=1 72.992805 8407.15625 116.050217 28986.630859 128.050507 31862.570312 130.066208 38739.570312 130.07402 5778.088867 142.065903 18979.890625 158.060837 14391.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013640345 PEPMASS=204.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Indole-3-lactic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640345 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640345 SCANS=1 72.993294 10998.349609 116.050934 45670.601562 116.058411 5089.742188 128.050812 19390.080078 129.05864 8722.235352 130.066574 33367.441406 142.066681 10827.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013640346 PEPMASS=223.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640346 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640346 SCANS=1 93.0457 0.1753 121.040703 0.3316 135.058899 0.1343 149.035995 0.6903 163.052002 0.2525 164.059998 0.4876 165.029495 0.1447 193.026901 1.0 208.050995 0.2777 END IONS BEGIN IONS TITLE=CCMSLIB00013640347 PEPMASS=223.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640347 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640347 SCANS=1 93.034477 196526.296875 93.041145 17884.0 93.054588 6621.041016 121.02951 195572.0 121.036926 21969.630859 121.05278 7278.245117 135.045303 26186.710938 148.016541 7545.301758 149.024399 73433.820312 149.033325 8898.118164 163.040054 24953.810547 165.019455 40820.140625 165.028717 5567.844238 193.014343 87663.476562 193.023621 14808.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013640348 PEPMASS=223.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640348 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640348 SCANS=1 75.023956 9238.382812 77.03923 6691.480957 93.034462 397939.3125 93.041 41472.460938 93.056938 15216.530273 121.029388 171895.5 121.036728 20974.449219 134.036774 6533.27002 135.045059 26293.380859 148.016571 21778.339844 149.024536 20051.980469 165.01889 13474.740234 193.013977 9851.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013640349 PEPMASS=245.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Val-Glu_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](NC([C@H](C(C)C)N)=O)(CCC(O)=O)C(O)=O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1 INCHIAUX=UPJONISHZRADBH-XPUUQOCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640349 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640349 SCANS=1 102.067299 0.2985 115.100502 0.5178 116.082298 1.0 128.048004 0.4859 155.123505 0.0541 157.148499 0.6469 183.119095 0.1564 201.140198 0.4966 227.1091 0.1122 245.117996 0.1225 END IONS BEGIN IONS TITLE=CCMSLIB00013640350 PEPMASS=267.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640350 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640350 SCANS=1 73.050003 1.0 119.060799 0.19 131.058594 0.1146 136.089294 0.1219 163.055496 0.0815 180.080597 0.4434 193.111298 0.4334 237.103897 0.2248 END IONS BEGIN IONS TITLE=CCMSLIB00013640351 PEPMASS=267.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640351 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640351 SCANS=1 72.00959 21408.839844 73.041313 673207.625 73.047211 57063.050781 73.061287 30261.699219 74.025208 31055.169922 87.056816 18635.970703 93.035263 24199.880859 106.042793 31117.949219 107.050957 12794.629883 119.050835 153685.703125 119.05806 19367.140625 131.047028 15139.0 134.061844 9683.545898 136.077469 93674.421875 136.084869 12538.349609 163.040497 62815.230469 163.049133 10304.160156 180.0672 107276.203125 180.075638 14946.160156 193.098587 22940.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013640352 PEPMASS=267.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ser-Tyr_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O INCHI=InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MALNXHYEPCSPPU-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640352 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640352 SCANS=1 72.00956 22006.560547 73.041458 359456.6875 73.047211 35982.789062 73.061623 13550.009766 74.025505 14435.450195 93.035294 18902.279297 106.043228 40176.800781 107.0513 9645.09082 119.051239 123766.296875 119.058716 14806.360352 133.054596 5095.121094 134.061829 8980.878906 136.077896 53713.070312 136.085754 6279.491211 163.041138 19141.0 180.067795 11622.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013640356 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Phenyllactic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC=1C=CC=CC1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640356 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640356 SCANS=1 72.993011 65816.046875 72.999084 8611.228516 74.000832 13419.769531 77.039101 5271.416992 91.055313 12901.290039 101.039093 12275.919922 103.055206 123688.398438 103.062363 13719.379883 117.034409 5589.486816 119.050095 79214.851562 119.057632 11310.509766 147.045105 39140.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013640357 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Phenyllactic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC=1C=CC=CC1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640357 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640357 SCANS=1 73.000198 1.0 77.042503 0.3256 91.054604 0.1409 101.048302 0.7188 103.058403 0.3779 117.044701 0.5411 119.0625 0.9888 END IONS BEGIN IONS TITLE=CCMSLIB00013640358 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Phenyllactic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC=1C=CC=CC1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640358 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640358 SCANS=1 72.992607 17488.419922 77.039284 7784.189941 101.03904 30767.509766 117.033836 28135.380859 119.050125 6020.681152 END IONS BEGIN IONS TITLE=CCMSLIB00013640359 PEPMASS=151.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Hydroxyphenylacetic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640359 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640359 SCANS=1 77.039803 0.2326 79.058197 0.5575 93.034897 0.1795 105.034103 0.2155 106.042503 0.0743 107.053299 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640360 PEPMASS=151.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Hydroxyphenylacetic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640360 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640360 SCANS=1 77.039314 2090.333984 79.055534 1623.128052 93.033966 2250.77002 105.034821 608.136108 107.050316 523.617371 END IONS BEGIN IONS TITLE=CCMSLIB00013640362 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) INCHIAUX=PAFLSMZLRSPALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640362 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640362 SCANS=1 72.992928 222735.09375 72.998825 23811.400391 73.011017 8593.15625 79.054855 8944.958984 93.034157 5192.475098 95.049713 7892.083008 107.049767 14897.55957 109.028923 14497.169922 117.034729 5553.227051 122.037148 10243.150391 123.044983 201400.796875 123.052689 26571.039062 123.070648 8033.226074 134.037064 36676.011719 134.045578 5100.710938 135.044952 256188.296875 135.052704 28128.449219 135.068893 11148.410156 151.039963 11613.459961 179.034348 18440.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013640363 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) INCHIAUX=PAFLSMZLRSPALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640363 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640363 SCANS=1 73.001602 1.0 77.042397 0.1022 79.058296 0.073 81.037903 0.0607 89.043404 0.0806 93.037804 0.0781 95.040199 0.1345 105.034599 0.0704 106.045998 0.0545 107.053802 0.1024 108.0252 0.0938 109.033203 0.1755 122.040901 0.2216 123.055199 0.7493 134.048096 0.5654 135.067993 0.743 END IONS BEGIN IONS TITLE=CCMSLIB00013640364 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) INCHIAUX=PAFLSMZLRSPALU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640364 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640364 SCANS=1 72.992928 20944.349609 89.039474 10569.330078 108.021004 6781.096191 109.029121 8037.832031 122.037292 9718.775391 123.044853 9082.711914 134.037064 15267.669922 135.044693 8486.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013640365 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=DL-4-Hydroxyphenyllactic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640365 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640365 SCANS=1 72.993462 270296.09375 72.999298 26471.259766 73.01136 10060.549805 74.001358 65330.128906 93.035011 33942.5 105.034882 9817.733398 106.042793 20482.289062 107.050835 72694.148438 107.057693 9198.417969 117.03521 20675.240234 119.050949 466666.5 119.057991 49648.679688 119.076439 19936.980469 133.030396 12774.080078 134.038147 246430.796875 134.045593 25576.769531 134.065079 10195.25 135.045975 764528.875 135.05394 54114.730469 135.07312 35175.949219 163.040924 217544.0 163.049347 25961.550781 163.070633 9538.238281 181.05159 32504.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013640366 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=DL-4-Hydroxyphenyllactic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640366 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640366 SCANS=1 73.000999 0.4595 74.004097 0.0562 93.046097 0.1382 105.044403 0.0567 106.052299 0.0815 107.060898 0.2297 117.0448 0.1428 119.063202 0.1889 133.040497 0.0759 134.0495 1.0 135.056305 0.5043 END IONS BEGIN IONS TITLE=CCMSLIB00013640367 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=DL-4-Hydroxyphenyllactic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640367 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640367 SCANS=1 72.993187 49282.628906 72.999374 6723.347168 77.03994 19245.820312 93.034897 22836.890625 105.034409 12381.759766 106.043015 8151.533203 107.050453 19203.089844 116.02697 15709.259766 117.034897 27135.740234 132.022064 17382.310547 133.029785 12706.419922 134.037659 124283.398438 134.045715 14093.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013640368 PEPMASS=186.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-Indoleacrylic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CNC=2C=CC=CC12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) INCHIAUX=PLVPPLCLBIEYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640368 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640368 SCANS=1 116.051521 19137.759766 142.067261 450848.3125 142.074936 45227.101562 142.094543 19371.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013640370 PEPMASS=186.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-Indoleacrylic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CNC=2C=CC=CC12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) INCHIAUX=PLVPPLCLBIEYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640370 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640370 SCANS=1 116.051155 42796.648438 116.058632 6409.621094 140.050934 14383.25 142.066727 34980.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013640371 PEPMASS=131.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=DL-Leucic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC(C)C INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) INCHIAUX=LVRFTAZAXQPQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640371 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640371 SCANS=1 85.06572 135082.40625 85.072266 16708.490234 131.070755 11157.610352 END IONS BEGIN IONS TITLE=CCMSLIB00013640372 PEPMASS=131.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=DL-Leucic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C(O)CC(C)C INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) INCHIAUX=LVRFTAZAXQPQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640372 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640372 SCANS=1 72.993698 0.0617 83.050903 0.1275 85.076599 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640377 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Beta-resorcylic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C=C1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640377 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640377 SCANS=1 109.029259 106261.0 109.036514 12827.799805 153.019058 10060.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640382 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2,3-dihydroxybenzoic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=C(O)C1O 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=CCMSLIB00013640382 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640382 SCANS=1 81.034309 9445.848633 91.018585 7744.750977 108.021408 43355.191406 108.028748 6870.687012 109.029381 140111.90625 109.03669 18612.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013640383 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2,3-dihydroxybenzoic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=C(O)C1O 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=CCMSLIB00013640383 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640383 SCANS=1 81.038101 0.0886 91.026199 0.1618 108.032501 1.0 109.050598 0.5293 END IONS BEGIN IONS TITLE=CCMSLIB00013640384 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2,3-dihydroxybenzoic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=C(O)C1O 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=CCMSLIB00013640384 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640384 SCANS=1 91.018936 11942.629883 108.021751 47930.109375 108.028816 6691.899902 109.02919 7879.146973 END IONS BEGIN IONS TITLE=CCMSLIB00013640386 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gamma-resorcylic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C(O)=CC=CC1O 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=CCMSLIB00013640386 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640386 SCANS=1 91.018974 133205.703125 91.025627 14502.889648 109.029602 553811.125 109.036674 50815.609375 109.053932 22884.660156 135.00885 138349.796875 135.016693 17365.400391 153.019287 54369.921875 153.027878 7285.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013640387 PEPMASS=153.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gamma-resorcylic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C(O)=CC=CC1O 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=CCMSLIB00013640387 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640387 SCANS=1 91.028503 1.0 109.049797 0.5883 135.021698 0.1374 END IONS BEGIN IONS TITLE=CCMSLIB00013640389 PEPMASS=137.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=p-hydroxybenzoic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640389 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640389 SCANS=1 93.034508 317510.0 93.040947 37329.460938 93.056923 12123.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013640391 PEPMASS=137.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=p-hydroxybenzoic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640391 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640391 SCANS=1 75.02375 8704.525391 93.034386 75500.632812 93.041031 9363.563477 END IONS BEGIN IONS TITLE=CCMSLIB00013640392 PEPMASS=167.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Vanillic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C(OC)=C1 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=CCMSLIB00013640392 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640392 SCANS=1 80.029701 0.0552 91.027702 0.1542 108.031303 1.0 123.049202 0.0654 152.035507 0.543 END IONS BEGIN IONS TITLE=CCMSLIB00013640393 PEPMASS=167.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Vanillic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C(OC)=C1 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=CCMSLIB00013640393 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640393 SCANS=1 91.018631 6627.421875 108.021675 43370.21875 108.028801 5486.416992 END IONS BEGIN IONS TITLE=CCMSLIB00013640395 PEPMASS=169.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gallic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640395 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640395 SCANS=1 79.018929 199887.0 79.025101 22987.029297 81.034584 98936.546875 81.041046 12272.089844 83.014107 15230.780273 97.029434 82639.84375 97.036354 11238.549805 107.013824 48337.921875 124.016594 74949.789062 125.024529 995003.6875 125.032433 55942.390625 125.040489 48610.941406 125.050735 45391.390625 169.01413 30379.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013640396 PEPMASS=169.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gallic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640396 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640396 SCANS=1 79.027397 1.0 81.045601 0.1614 95.024101 0.058 97.041298 0.1248 107.026703 0.0969 123.022301 0.09 124.028099 0.4848 125.036201 0.6946 END IONS BEGIN IONS TITLE=CCMSLIB00013640397 PEPMASS=169.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Gallic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640397 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640397 SCANS=1 79.019035 72688.929688 79.025368 10477.480469 95.013969 23789.390625 123.008942 25200.070312 124.016617 39259.390625 124.02459 5911.422852 125.0242 9921.271484 END IONS BEGIN IONS TITLE=CCMSLIB00013640398 PEPMASS=163.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=p-coumaric_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640398 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640398 SCANS=1 91.055511 5178.23877 93.034523 15751.179688 119.050392 333221.6875 119.057564 34842.039062 119.072403 13283.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013640399 PEPMASS=163.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=p-coumaric_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640399 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640399 SCANS=1 91.0504 0.0746 93.044296 0.2757 117.047699 0.0829 119.061302 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640400 PEPMASS=163.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=p-coumaric_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(O)=O)\C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640400 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640400 SCANS=1 91.05529 15069.730469 92.026787 7048.907227 93.034531 98399.882812 93.041199 11840.679688 117.034775 27896.75 119.050209 79628.03125 119.058029 9846.858398 END IONS BEGIN IONS TITLE=CCMSLIB00013640401 PEPMASS=353.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640401 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640401 SCANS=1 85.029686 10444.780273 161.025146 15342.410156 179.03569 12712.049805 191.057159 870229.625 191.06636 46261.351562 191.07666 47047.0 191.089188 44847.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013640402 PEPMASS=353.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640402 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640402 SCANS=1 85.029579 54718.859375 85.036293 7985.120117 87.00882 11671.040039 93.034561 18035.810547 111.045235 8526.083008 127.040337 18670.380859 135.045242 16195.0 161.024689 18254.789062 173.04599 12006.389648 179.035721 9264.19043 191.056625 637630.3125 191.06572 55423.019531 191.088562 31111.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013640403 PEPMASS=353.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Chlorogenic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O 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)/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-NCZKRNLISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640403 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640403 SCANS=1 85.039101 0.3902 87.017097 0.0716 93.043701 0.1211 111.042 0.063 127.053802 0.108 135.049194 0.0545 191.070007 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640404 PEPMASS=137.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Salicylic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=CC1O 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=CCMSLIB00013640404 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640404 SCANS=1 93.034569 700647.125 93.041252 54381.53125 93.057098 31270.439453 137.024231 7131.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013640406 PEPMASS=137.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Salicylic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=CC1O 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=CCMSLIB00013640406 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640406 SCANS=1 75.024124 7163.602051 93.034645 84160.09375 93.041534 10770.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013640407 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640407 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640407 SCANS=1 78.014 0.0991 95.024696 0.3004 121.038902 0.2442 123.019096 1.0 138.045303 0.1499 167.009506 0.4714 182.036896 0.3717 END IONS BEGIN IONS TITLE=CCMSLIB00013640408 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640408 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640408 SCANS=1 78.010338 13909.269531 89.002769 5803.471191 95.013214 118700.796875 95.019905 14005.459961 123.008118 112689.898438 123.015831 13688.129883 166.998062 7986.003906 END IONS BEGIN IONS TITLE=CCMSLIB00013640409 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640409 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640409 SCANS=1 78.010643 9310.486328 89.002853 9529.384766 95.013321 116507.703125 95.020134 13294.700195 123.008247 31494.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013640412 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640412 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640412 SCANS=1 133.052002 0.1078 134.049393 1.0 178.055298 0.1386 END IONS BEGIN IONS TITLE=CCMSLIB00013640413 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640413 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640413 SCANS=1 106.042618 15734.269531 133.029709 110278.898438 133.037704 13999.830078 134.037521 116050.898438 134.045364 14630.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013640414 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ferulic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(OC)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640414 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640414 SCANS=1 132.022278 11873.879883 133.029694 95693.882812 133.037903 13177.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013640415 PEPMASS=179.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640415 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640415 SCANS=1 79.054337 29166.980469 89.038483 13577.75 107.04892 34843.78125 117.033012 16653.119141 134.035629 166102.5 134.043793 23252.820312 135.043579 1045146.0 135.05162 56177.328125 135.070618 49436.621094 179.032532 12796.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013640416 PEPMASS=179.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640416 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640416 SCANS=1 79.064697 0.0993 89.046898 0.1418 106.0448 0.0562 107.060402 0.1237 117.045799 0.0864 134.046097 0.7813 135.054092 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640417 PEPMASS=179.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caffeic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(O)C(O)=C1 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-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640417 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640417 SCANS=1 79.055428 11853.209961 89.039795 67968.992188 89.046257 9442.734375 91.055412 6653.001953 106.042572 11323.209961 107.050438 9095.451172 108.021828 14885.94043 109.030037 11327.019531 117.034622 9624.25 132.021652 6545.741211 134.03772 104140.601562 134.045746 12881.240234 135.045486 58505.949219 135.053391 8936.422852 END IONS BEGIN IONS TITLE=CCMSLIB00013640418 PEPMASS=195.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_vanillate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640418 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640418 SCANS=1 107.017197 1.0 151.014694 0.9852 180.054901 0.8076 END IONS BEGIN IONS TITLE=CCMSLIB00013640419 PEPMASS=195.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_vanillate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640419 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640419 SCANS=1 79.019249 13874.070312 107.014145 137322.796875 107.02121 17818.740234 151.004288 21442.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013640420 PEPMASS=195.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_vanillate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640420 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640420 SCANS=1 79.018974 13503.549805 107.013947 47480.050781 107.021111 7035.941895 END IONS BEGIN IONS TITLE=CCMSLIB00013640421 PEPMASS=207.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640421 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640421 SCANS=1 133.040802 0.4582 134.051605 0.8444 135.058701 1.0 161.037003 0.5982 179.0466 0.3586 207.080093 0.39 END IONS BEGIN IONS TITLE=CCMSLIB00013640422 PEPMASS=207.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640422 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640422 SCANS=1 77.039597 24645.169922 79.055122 23680.859375 89.039497 20681.519531 105.034462 31192.839844 106.042282 48204.230469 107.050026 40674.839844 108.021347 25509.900391 115.018845 16439.589844 117.034409 21566.349609 132.021591 135179.5 132.029449 18848.740234 133.029663 1613751.0 133.044876 104731.296875 133.056534 77466.039062 134.037262 491380.1875 134.045044 48119.328125 134.064285 22339.0 135.045212 1138445.0 135.053284 52623.960938 135.061951 51940.351562 135.072296 53549.421875 161.024414 298694.5 161.032745 35665.371094 179.035156 29083.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013640423 PEPMASS=207.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_caffeate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(OCC)=O)\C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ INCHIAUX=WDKYDMULARNCIS-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640423 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640423 SCANS=1 77.039482 59751.570312 79.054871 24410.410156 89.039368 59146.179688 104.02652 55827.429688 105.03418 55350.089844 106.04229 28821.599609 107.050041 30962.019531 108.021347 51637.789062 115.018692 50642.378906 117.034332 20609.160156 132.021545 380038.59375 132.029312 42462.648438 132.048523 16522.830078 133.02948 1864833.0 133.056442 83087.476562 134.04509 28114.599609 135.045029 348138.5 135.052689 39396.378906 161.024307 34929.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013640424 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_protocatechuate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 INCHIAUX=KBPUBCVJHFXPOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640424 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640424 SCANS=1 108.031303 1.0 109.039902 0.4317 152.023102 0.0628 153.033798 0.1823 181.066299 0.1087 END IONS BEGIN IONS TITLE=CCMSLIB00013640425 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640425 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640425 SCANS=1 77.038635 10511.610352 105.033508 38109.589844 133.028442 363460.09375 133.036163 37519.019531 133.055389 13923.860352 149.023361 13982.599609 177.018158 122364.296875 177.027039 14358.540039 178.062469 19221.519531 206.057281 444440.09375 206.066513 42904.628906 206.090469 20926.199219 221.080307 5426.458008 END IONS BEGIN IONS TITLE=CCMSLIB00013640426 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640426 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640426 SCANS=1 81.034653 38574.511719 91.018936 72745.578125 107.014 75371.4375 108.022156 3175130.0 108.046356 162706.796875 109.029762 943466.0 109.037071 57563.839844 109.044792 43112.941406 109.054161 41621.371094 153.019867 41099.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013640427 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_ferulate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 INCHIAUX=ATJVZXXHKSYELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640427 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640427 SCANS=1 77.038857 209567.59375 77.044868 21392.269531 77.05722 7431.734863 89.038971 9523.630859 105.033669 249153.796875 105.040741 28248.070312 105.054787 9426.651367 132.020767 33067.449219 133.02861 205511.796875 133.036209 23074.550781 133.055542 8532.392578 END IONS BEGIN IONS TITLE=CCMSLIB00013640428 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_gallate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640428 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640428 SCANS=1 78.017799 0.0592 124.027298 1.0 125.0345 0.3956 169.024597 0.2173 197.056595 0.1565 END IONS BEGIN IONS TITLE=CCMSLIB00013640429 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_gallate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640429 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640429 SCANS=1 78.011017 69128.203125 78.017105 8612.269531 79.019005 6911.168945 81.034225 5402.866211 106.006012 8405.905273 123.008102 6785.243164 124.016624 214552.59375 124.024261 27038.410156 124.042557 7912.601074 125.024475 48807.621094 125.032143 6981.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013640430 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Ethyl_gallate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(OCC)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640430 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640430 SCANS=1 78.010849 157893.90625 78.016853 17697.890625 106.00602 7474.980957 123.008087 5562.192871 124.016418 108741.398438 124.023773 12098.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013640431 PEPMASS=160.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tryoptophol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640431 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640431 SCANS=1 116.050697 0.3951 128.055405 0.7749 130.070099 0.8536 142.070099 0.7747 142.891403 0.1008 160.003403 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640432 PEPMASS=160.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tryoptophol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OCCC1=CNC=2C=CC=CC21 INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640432 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640432 SCANS=1 116.050064 854.956726 128.049026 458.0 142.890167 633.376709 END IONS BEGIN IONS TITLE=CCMSLIB00013640433 PEPMASS=203.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tryptophan_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640433 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640433 SCANS=1 74.106598 0.6124 116.061501 1.0 142.078293 0.3038 END IONS BEGIN IONS TITLE=CCMSLIB00013640434 PEPMASS=203.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tryptophan_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640434 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640434 SCANS=1 72.009628 15192.759766 74.025131 110595.101562 74.031174 11345.030273 116.051163 450927.8125 116.058449 45686.371094 116.076302 18467.140625 130.067047 16368.370117 142.066879 95292.351562 142.075272 13667.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013640435 PEPMASS=203.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tryptophan_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C=1C=2C(NC1)=CC=CC2 INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640435 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640435 SCANS=1 72.009277 6596.312988 74.024818 19883.0 116.050888 267798.90625 116.058159 27844.830078 116.073166 10428.240234 130.066208 10250.540039 142.066391 18419.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013640436 PEPMASS=301.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013640436 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640436 SCANS=1 83.022903 0.2449 93.043503 0.0997 107.0243 0.552 109.022499 0.0733 121.040703 0.5034 149.035706 0.0993 151.019196 1.0 163.044601 0.0592 164.015594 0.0603 179.010895 0.128 245.060699 0.0519 301.050415 0.0545 END IONS BEGIN IONS TITLE=CCMSLIB00013640437 PEPMASS=301.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013640437 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640437 SCANS=1 79.018471 6097.602051 80.02713 6884.062988 81.034737 6538.811035 82.006096 6019.85498 83.013741 374815.1875 83.019897 39566.039062 83.034912 14197.870117 91.01902 7084.162109 93.034447 327228.90625 93.040894 35487.800781 93.057014 12211.849609 95.013596 32859.671875 96.02166 36002.609375 107.013741 488875.40625 107.020874 47551.578125 107.037849 19799.300781 108.021553 73021.953125 108.028862 11155.360352 108.993141 10396.400391 109.029396 97243.476562 109.036575 11241.910156 115.055138 6850.800781 117.034439 12591.019531 119.01384 6711.851074 119.050262 6416.191895 120.021408 17324.830078 121.029434 555712.625 121.037094 50163.820312 121.054985 22631.769531 123.008873 6733.544922 124.016502 25040.449219 125.02446 10290.269531 129.034119 7535.491211 131.049698 11784.69043 132.021225 6906.272949 133.029068 30822.080078 135.009018 12665.469727 135.044846 19178.769531 136.016068 14258.070312 137.024307 10671.519531 143.049942 11433.980469 145.029282 20367.539062 146.037216 7580.527832 147.008804 11660.179688 147.045013 6520.749023 148.016556 18188.640625 149.024139 63784.660156 149.032318 9104.865234 151.003586 378442.1875 151.011826 39335.820312 151.032196 15693.030273 155.049454 8796.114258 157.064362 6471.328125 158.037094 15810.219727 159.04512 37396.078125 161.024445 58460.519531 161.03302 7680.814941 163.003845 28624.550781 163.040421 14454.969727 164.01152 42160.589844 164.019867 6020.211914 167.050049 8700.22168 170.037354 6816.87793 171.045151 9849.011719 172.052429 5846.01709 173.023819 8525.058594 173.060364 9058.170898 174.03186 8206.44043 175.039932 16230.009766 177.055511 15062.719727 178.998489 14594.5 183.044968 19423.570312 185.024429 5847.499023 187.039856 21491.929688 193.01329 8294.139648 199.039825 18745.740234 201.055298 13845.290039 203.035263 11790.19043 211.039871 16235.040039 213.018387 7376.616211 227.034897 26756.169922 230.022034 6634.313965 243.029572 18544.910156 245.045349 12897.950195 255.029297 12392.290039 256.036713 6398.780762 271.024536 8933.357422 END IONS BEGIN IONS TITLE=CCMSLIB00013640438 PEPMASS=301.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013640438 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640438 SCANS=1 77.039436 5866.400879 79.01899 10170.519531 81.034103 6896.85498 82.005676 7556.11084 83.013702 224357.40625 83.019974 24930.480469 83.032715 8448.666016 89.00293 9412.073242 89.039352 5973.783203 91.018806 12063.259766 91.990173 5719.904785 93.034439 308737.3125 93.040878 36410.988281 93.056702 12261.219727 95.013794 17777.130859 96.021492 28008.0 107.013695 156582.796875 107.020752 19674.130859 107.034805 5520.061035 108.021446 63476.289062 108.028481 8785.496094 109.029297 64353.789062 109.036255 10639.160156 115.054588 7554.306152 117.034439 14644.389648 119.013985 7696.493164 120.021713 7997.216797 121.029335 238792.0 121.036942 26539.869141 121.054909 9667.737305 124.016052 9093.198242 129.034409 6811.878906 130.042175 6381.095215 131.050003 7181.224121 132.021835 10360.639648 133.029251 48379.578125 133.03746 5361.96582 135.007904 7532.279785 135.044891 15144.759766 136.016556 5332.805176 137.024567 6844.119141 143.050293 6747.475098 145.028961 15520.419922 146.036957 8538.912109 147.008957 5665.214844 148.016602 9519.292969 149.024521 17207.199219 151.00354 48565.429688 151.011505 6670.092773 155.050186 7711.679199 157.029358 5960.655762 158.036942 11713.650391 159.044662 19442.800781 161.024216 25000.199219 163.003494 14342.5 164.011063 5180.153809 171.044785 10280.94043 182.037415 6731.672852 183.044617 12854.070312 185.024979 6165.967773 187.039932 5861.616211 199.039658 8851.557617 211.038834 5766.585938 227.034698 12218.730469 243.029846 5682.836914 END IONS BEGIN IONS TITLE=CCMSLIB00013640439 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Rutin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640439 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640439 SCANS=1 300.027435 300867.90625 301.035004 297373.3125 609.146484 4202544.0 609.200012 138714.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013640440 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Rutin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640440 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640440 SCANS=1 151.004074 57417.378906 178.999008 64086.050781 255.030624 21912.980469 271.025604 48437.238281 300.028839 1619754.0 300.068298 100261.703125 301.036377 1083030.0 301.061523 54782.03125 301.075897 61037.550781 343.046783 45131.941406 609.148499 2140706.0 609.183777 97079.851562 609.202393 121328.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640442 PEPMASS=227.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640442 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640442 SCANS=1 93.034378 9895.975586 107.050102 9298.991211 115.055008 9945.93457 117.034409 30588.380859 119.050003 32370.330078 141.070984 43850.898438 143.0504 414866.8125 143.058136 43578.179688 143.078278 18832.650391 145.029434 19729.539062 156.05806 7654.689941 157.065628 55741.160156 157.073959 9119.323242 159.081635 88282.40625 159.089401 14338.990234 167.049835 10172.820312 168.058014 8908.823242 181.065872 41685.300781 182.073639 66828.84375 182.082962 9914.323242 183.045456 6366.375 183.081635 122323.203125 183.090668 17602.759766 184.053253 17071.939453 185.060928 566021.0 185.069763 55294.550781 185.092529 26057.699219 212.048096 7424.041016 225.055588 17211.539062 227.071548 581388.125 227.080963 49277.910156 227.105911 28844.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013640443 PEPMASS=227.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640443 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640443 SCANS=1 93.034744 19365.289062 115.055237 58270.078125 117.034561 79480.148438 117.042107 10950.790039 119.050301 55387.199219 141.070908 24434.560547 142.041946 7790.257812 143.050415 761578.375 143.05864 58119.070312 143.078171 33543.769531 145.029526 11540.469727 156.058182 16073.679688 157.06604 39933.621094 159.081558 38351.128906 167.0504 11833.320312 180.058258 16324.080078 181.065582 48816.699219 181.0746 8264.004883 182.073624 55792.351562 182.082352 8831.126953 183.044617 12184.429688 183.081528 38596.738281 184.052719 19366.759766 185.060898 149953.90625 185.069641 20603.529297 225.055511 7723.347168 227.071381 20462.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013640444 PEPMASS=227.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Resveratrol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=CC(O)=CC(O)=C2 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640444 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640444 SCANS=1 117.052101 0.0561 119.0625 0.06 141.0746 0.0807 143.062302 0.7307 157.095901 0.1048 159.080902 0.1618 181.078293 0.0731 182.085999 0.1193 183.077393 0.3166 185.076706 0.8963 227.076904 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640445 PEPMASS=389.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640445 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640445 SCANS=1 225.055756 91285.15625 226.063644 76288.609375 227.072037 2295953.0 227.10643 133291.90625 389.124817 106038.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013640446 PEPMASS=389.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Resveratroloside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=RUOKEYJFAJITAG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640446 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640446 SCANS=1 143.0625 0.2269 157.080307 0.0561 159.093094 0.062 181.079605 0.1461 183.081696 0.2003 185.075302 0.3337 197.074097 0.0893 198.082901 0.0681 225.063599 1.0 227.089294 0.6833 END IONS BEGIN IONS TITLE=CCMSLIB00013640447 PEPMASS=389.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Piceid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=HSTZMXCBWJGKHG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640447 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640447 SCANS=1 185.060852 46314.480469 227.071869 3370915.0 227.106476 185721.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013640448 PEPMASS=389.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Piceid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=HSTZMXCBWJGKHG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640448 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640448 SCANS=1 143.050156 96551.226562 157.065582 30950.890625 159.081406 52134.199219 183.081436 90489.65625 185.060745 304631.5 185.069626 33604.980469 225.055237 39456.800781 227.071671 2478994.0 227.106094 150315.5 END IONS BEGIN IONS TITLE=CCMSLIB00013640449 PEPMASS=389.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Piceid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=HSTZMXCBWJGKHG-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640449 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640449 SCANS=1 141.082001 0.0524 143.054504 0.317 157.080597 0.062 159.093002 0.1027 182.089203 0.0634 183.076096 0.2556 185.060898 0.5471 225.069 0.087 227.088104 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640450 PEPMASS=243.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640450 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640450 SCANS=1 135.0439 0.0628 157.065506 0.0898 159.057907 0.6495 171.067505 0.0548 172.057297 0.0541 173.076004 0.1316 175.076096 0.1926 183.058807 0.054 185.055405 0.065 199.071304 0.2332 201.072296 0.6062 225.069107 0.1217 243.084396 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640451 PEPMASS=243.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640451 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640451 SCANS=1 81.034645 36596.371094 103.05526 25260.240234 107.050201 22698.609375 108.021484 18768.539062 109.029465 39973.980469 115.05558 27265.189453 129.070908 44140.820312 130.042465 89800.34375 131.050339 148673.203125 131.058289 18406.480469 133.029541 99829.382812 135.045242 158952.5 135.053375 18731.759766 141.034683 49376.128906 143.050323 49371.25 145.066055 55477.5 155.050186 39483.371094 156.057831 30103.109375 157.065887 52896.089844 158.037354 104891.203125 159.045456 1759203.0 159.074554 93217.429688 161.024551 66177.539062 171.044998 22075.460938 171.081314 20572.839844 172.052902 103518.703125 173.060822 206478.796875 173.069672 27553.550781 175.076401 114133.203125 180.057693 27517.330078 181.065994 33491.53125 183.04509 77537.007812 184.052612 23889.779297 185.060913 34189.800781 197.060913 93833.953125 198.068283 62723.800781 199.040131 34746.949219 199.076584 74419.867188 200.047668 37898.160156 201.055649 341563.5 201.064484 36877.300781 225.055771 38128.820312 241.050797 33878.960938 243.066132 71957.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013640452 PEPMASS=243.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Piceatannol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC(O)=CC(O)=C1)\C2=CC(O)=C(O)C=C2 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640452 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640452 SCANS=1 77.03978 14917.669922 81.034683 22771.089844 93.034492 13966.75 101.039696 10927.469727 103.055534 46910.929688 107.05043 13926.05957 108.021866 18695.310547 109.029694 38871.179688 113.039879 55379.238281 115.055534 46142.230469 117.034828 13093.370117 127.055862 13366.259766 129.07132 20227.119141 130.042694 252315.703125 130.050751 29344.339844 131.050461 221548.40625 131.058105 26161.429688 132.021957 22521.470703 133.029785 139046.90625 133.037628 18213.210938 134.037643 30307.779297 135.04538 134150.203125 135.053543 16882.960938 141.034912 92662.21875 141.042465 11474.709961 141.071289 12624.179688 143.050461 33890.699219 144.058273 17443.189453 145.066101 32694.279297 154.042877 11041.80957 155.050491 30197.839844 156.058365 18138.230469 157.029922 10651.129883 157.066071 17855.359375 158.03772 119035.398438 158.046204 15283.339844 159.045609 1028183.0 159.05426 51068.378906 159.063217 56020.128906 159.07489 47225.011719 161.024796 23662.509766 167.050491 10662.870117 169.066223 15218.110352 171.045563 22616.990234 172.053375 58441.589844 173.061157 63734.109375 175.076614 14320.370117 180.058182 20303.179688 183.045456 46572.179688 185.06102 25206.880859 196.053223 22921.630859 197.061203 57550.398438 198.068848 19256.580078 199.04039 22136.140625 200.048065 11698.339844 201.055954 23710.650391 213.056198 11185.620117 241.050812 14971.860352 END IONS BEGIN IONS TITLE=CCMSLIB00013640453 PEPMASS=453.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Viniferin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640453 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640453 SCANS=1 93.034233 19825.099609 119.049759 10491.040039 197.060089 16165.200195 213.055511 7091.204102 225.054993 37189.929688 226.062943 27104.429688 240.041962 10416.570312 241.050446 11267.820312 253.04982 19758.990234 265.086548 8931.779297 279.101654 7892.862793 289.086029 9159.186523 291.065247 6611.270996 303.102234 9220.001953 305.080109 11544.849609 315.102417 10275.879883 317.080902 8764.886719 319.096619 10067.019531 329.081665 12875.389648 333.076385 43492.859375 333.088287 6929.647949 343.097046 13230.740234 345.075714 19260.070312 346.08371 49470.539062 346.096619 9041.370117 347.091675 123764.898438 347.104095 19285.529297 359.091431 120420.296875 359.103729 18014.310547 367.132507 10621.650391 369.112213 35222.820312 383.128479 10170.900391 385.143524 33520.890625 391.133606 10047.259766 409.14328 21492.619141 411.122864 52409.609375 411.135742 10286.700195 425.137909 6840.349121 435.122864 62342.109375 453.133484 655227.5 453.181183 34243.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013640454 PEPMASS=453.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Viniferin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640454 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640454 SCANS=1 93.044197 0.6254 119.060097 0.3956 121.029503 0.1433 145.049393 0.1515 183.063797 0.063 185.0513 0.078 196.057098 0.0713 197.077103 0.3784 198.073593 0.1938 199.0457 0.059 209.075607 0.1227 211.078796 0.1135 212.052399 0.0663 213.059692 0.1295 221.083694 0.0606 223.078506 0.0697 224.052002 0.1307 225.068695 1.0 226.092896 0.5763 237.078293 0.1187 238.053802 0.0533 239.073502 0.1373 240.046799 0.2166 241.065704 0.1481 247.094193 0.0749 249.081894 0.0519 251.067795 0.1769 253.071198 0.4324 261.083405 0.1219 262.078613 0.0613 263.098999 0.2151 265.095886 0.2872 267.065094 0.0796 273.099091 0.179 275.098206 0.159 277.076111 0.2384 279.109406 0.2927 285.098389 0.0651 287.088409 0.1019 289.085999 0.2417 291.110596 0.3135 297.109009 0.0707 301.098389 0.1607 302.08551 0.1106 303.101807 0.3185 304.091797 0.1161 305.101898 0.2525 307.113495 0.0923 313.088409 0.0564 315.114105 0.2569 317.119598 0.3044 319.117798 0.1697 325.1073 0.0532 327.09259 0.1383 329.099792 0.2163 331.089508 0.2102 333.094086 0.3375 341.122406 0.2428 342.095398 0.0871 343.10849 0.345 345.129913 0.5853 346.102112 0.4237 347.11261 0.7514 359.110107 0.6114 365.134613 0.1345 367.13089 0.5087 368.110809 0.0599 369.154785 0.5172 383.139404 0.2686 385.189392 0.5018 391.141113 0.1699 393.132385 0.1575 395.091187 0.0971 409.156097 0.2256 411.145508 0.4894 435.144287 0.3436 453.157288 0.48 END IONS BEGIN IONS TITLE=CCMSLIB00013640455 PEPMASS=453.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Viniferin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C1=CC=C(O)C=C1)\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C4=CC=C(O)C=C4)C5=CC(O)=CC(O)=C5 INCHI=InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 INCHIAUX=FQWLMRXWKZGLFI-YVYUXZJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640455 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640455 SCANS=1 93.034454 131439.296875 93.040932 15129.049805 117.03492 7362.75 119.04995 78751.640625 119.057526 10068.110352 121.029366 22016.660156 143.050064 15288.879883 145.028824 19520.369141 156.05722 5294.919922 161.060471 5659.530762 169.066162 10008.379883 173.060516 6446.320801 180.058334 6474.496094 181.065094 14776.849609 183.044769 10379.25 185.060791 15393.879883 196.052795 16403.900391 197.06041 39450.0 197.069992 6120.562988 198.031784 5186.348145 198.068314 24092.349609 199.0401 7338.981934 209.060867 13106.459961 211.039719 20204.330078 211.075836 5269.304199 212.047379 13419.05957 213.05513 12483.040039 221.060074 5929.480957 221.096222 5207.48584 223.075989 8229.255859 224.047379 16763.949219 225.055344 146658.703125 225.065277 18055.589844 225.085358 5434.021973 227.07045 9793.064453 231.081223 5255.467773 233.097153 5041.749023 235.075989 9344.564453 237.055878 7949.672852 237.09201 9900.001953 238.062958 10732.349609 239.034592 5147.905762 239.070496 10792.280273 240.042664 19076.289062 241.049911 11036.849609 245.097031 6260.098145 246.067215 5783.812012 247.075714 9247.768555 249.054733 6583.118164 249.091644 9117.30957 250.063156 7064.85498 251.070816 10504.759766 253.050262 36199.378906 257.096008 5710.126953 259.075806 9985.371094 260.083221 5221.878906 261.091492 15687.139648 262.063019 11337.0 263.070435 33912.929688 263.107025 5480.268066 265.086975 17555.5 267.065308 8649.049805 272.083191 5680.169922 273.091187 21467.060547 275.070679 24563.070312 275.08139 5227.51416 275.106781 10419.610352 276.07843 11469.080078 277.086578 34248.050781 279.102264 24195.009766 279.113098 5081.067871 285.091156 8820.768555 287.071289 10814.959961 288.078949 7259.24707 289.086029 21959.240234 290.059845 5005.807129 291.065521 12764.910156 291.102142 16637.009766 297.090271 12428.509766 299.070099 5494.26709 299.106903 10031.459961 300.077454 6552.891113 301.086151 34347.519531 301.122772 9061.276367 303.065491 23903.119141 303.103119 10011.049805 304.072388 14667.330078 305.081238 18451.900391 313.087982 6636.416016 315.102448 11290.110352 317.081055 33174.429688 319.096588 7171.664062 323.106323 8440.944336 325.123596 10218.290039 327.06546 7409.223145 327.102417 9823.074219 328.072876 6753.895996 329.080719 12327.849609 333.076508 12119.200195 341.082214 12038.429688 341.117188 11354.580078 342.089966 9523.609375 343.096466 17399.849609 343.13443 5938.174805 345.075897 49867.5 345.113098 9785.728516 347.091309 13810.990234 351.102325 7641.411133 359.092377 10990.780273 365.11795 23523.460938 367.097046 19573.109375 367.13327 17695.759766 369.112335 34590.851562 369.125854 6075.693848 383.128387 16661.0 385.142975 13463.549805 391.132599 6444.74707 393.112 13883.900391 395.091156 6854.23877 411.12265 13758.5 435.121826 9947.670898 END IONS BEGIN IONS TITLE=CCMSLIB00013640456 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Astringin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640456 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640456 SCANS=1 243.066635 2755362.0 243.102142 163910.90625 405.118683 45934.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013640457 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Astringin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640457 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640457 SCANS=1 159.045456 84961.5 173.061264 28903.160156 175.076904 54999.789062 199.076691 61408.230469 201.056152 187493.59375 201.065811 24481.980469 225.055939 45324.441406 241.051285 69495.65625 243.067276 2406701.0 243.102844 150185.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013640458 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=E-Astringin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(/C=C/C3=CC(O)=C(O)C=C3)=CC(O)=C2 INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=PERPNFLGJXUDDW-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640458 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640458 SCANS=1 157.080994 0.0772 159.059799 0.3149 173.076096 0.0822 175.076508 0.1219 199.072296 0.2017 201.072205 0.411 225.069504 0.0814 241.065002 0.1883 243.085297 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640459 PEPMASS=160.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2-Amino-adipic_acid_(DL-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CCCC(N)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640459 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640459 SCANS=1 98.061813 7658.006836 116.072456 25180.349609 116.080223 4172.560059 142.052063 6582.433105 END IONS BEGIN IONS TITLE=CCMSLIB00013640460 PEPMASS=160.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2-Amino-adipic_acid_(DL-)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CCCC(N)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640460 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640460 SCANS=1 96.045799 0.3884 98.061897 0.3876 116.076599 1.0 142.051102 0.2424 END IONS BEGIN IONS TITLE=CCMSLIB00013640465 PEPMASS=131.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Asparagine_(L-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(N)=O)(C(O)=O)N INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640465 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640465 SCANS=1 70.032303 0.9096 71.022797 0.4673 72.0177 1.0 95.024696 0.0928 96.009499 0.0732 113.039497 0.3482 114.022697 0.4669 END IONS BEGIN IONS TITLE=CCMSLIB00013640466 PEPMASS=131.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Asparagine_(L-)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(N)=O)(C(O)=O)N INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640466 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640466 SCANS=1 71.02549 632.444824 72.009117 4045.443115 72.014854 636.695312 95.024918 671.669128 END IONS BEGIN IONS TITLE=CCMSLIB00013640468 PEPMASS=132.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Aspartic_acid_(L-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CC(O)=O)(C(O)=O)N INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640468 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640468 SCANS=1 71.013397 0.3529 72.008499 0.0909 88.043404 1.0 115.002701 0.0878 END IONS BEGIN IONS TITLE=CCMSLIB00013640470 PEPMASS=191.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Citric_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640470 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640470 SCANS=1 85.033302 0.3698 87.019798 1.0 111.0187 0.8199 END IONS BEGIN IONS TITLE=CCMSLIB00013640471 PEPMASS=191.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Citric_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC(O)(C(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640471 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640471 SCANS=1 85.029953 2902.089111 87.008949 9397.314453 111.008858 4874.564941 END IONS BEGIN IONS TITLE=CCMSLIB00013640478 PEPMASS=145.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Glutamine_(L-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H](CCC(N)=O)(C(O)=O)N INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640478 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640478 SCANS=1 74.024803 1.0 82.029999 0.3496 84.045601 0.5291 109.041199 0.3026 127.053001 0.7511 145.060898 0.2027 END IONS BEGIN IONS TITLE=CCMSLIB00013640481 PEPMASS=154.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Histidine_(L-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CN=CN1 INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640481 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640481 SCANS=1 108.055397 0.551 110.071701 0.8772 137.033997 1.0 154.061996 0.5167 END IONS BEGIN IONS TITLE=CCMSLIB00013640493 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640493 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640493 SCANS=1 71.040398 1.0 88.049797 0.6119 99.0485 0.1853 116.07 0.0563 146.094299 0.3687 END IONS BEGIN IONS TITLE=CCMSLIB00013640494 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640494 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640494 SCANS=1 71.013588 42794.230469 71.019424 5032.048828 71.050041 437588.09375 71.055885 45913.0 71.069817 17932.589844 72.008713 14922.759766 88.040291 116128.898438 88.046577 13590.389648 98.060966 6902.632812 99.045013 77419.421875 99.051582 8796.024414 116.071693 7707.655762 146.08223 19410.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013640495 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pantothenic_acid_(D-)_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640495 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640495 SCANS=1 71.013779 13769.580078 71.050194 198110.296875 71.056099 22369.599609 72.008987 9402.368164 88.040558 18990.820312 99.045067 24205.75 END IONS BEGIN IONS TITLE=CCMSLIB00013640496 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640496 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640496 SCANS=1 72.008774 37526.269531 91.055069 6046.742188 103.055077 76929.242188 103.062141 9481.806641 147.044815 18975.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013640497 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Phenylalanine_(L-)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=CC=C1 INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640497 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640497 SCANS=1 72.018204 1.0 77.042702 0.5266 91.055496 0.053 103.058197 0.5936 END IONS BEGIN IONS TITLE=CCMSLIB00013640502 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sorbitol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CO)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640502 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640502 SCANS=1 71.0215 1.0 73.039299 0.2919 83.016899 0.0781 85.039902 0.1264 89.0354 0.2305 101.035698 0.2324 END IONS BEGIN IONS TITLE=CCMSLIB00013640503 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sorbitol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CO)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640503 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640503 SCANS=1 71.013771 38534.789062 71.019852 4839.674805 73.029602 7970.116211 END IONS BEGIN IONS TITLE=CCMSLIB00013640506 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tartaric_acid_(L+)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@H](C(O)=O)O)(C(O)=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 INCHIAUX=FEWJPZIEWOKRBE-JCYAYHJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640506 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640506 SCANS=1 72.999496 1.0 75.006599 0.0605 87.018097 0.4809 END IONS BEGIN IONS TITLE=CCMSLIB00013640507 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tartaric_acid_(L+)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@H](C(O)=O)O)(C(O)=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 INCHIAUX=FEWJPZIEWOKRBE-JCYAYHJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640507 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640507 SCANS=1 72.99128 13383.110352 72.997406 1911.975952 87.007118 2383.320068 END IONS BEGIN IONS TITLE=CCMSLIB00013640508 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tartaric_acid_(L+)_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H]([C@H](C(O)=O)O)(C(O)=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 INCHIAUX=FEWJPZIEWOKRBE-JCYAYHJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640508 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640508 SCANS=1 72.991493 777.13208 72.997261 220.529404 73.906776 337.625 87.005493 342.583313 260.567047 202.024994 770.988647 212.125 815.097656 391.5 884.937195 215.0625 933.501038 216.0 940.89209 226.071396 1103.696899 252.560196 1145.022705 391.560211 1159.722656 227.289307 END IONS BEGIN IONS TITLE=CCMSLIB00013640509 PEPMASS=200.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Thiabendazole_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640509 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640509 SCANS=1 81.975288 546.803772 141.046097 915.510376 156.057907 724.16272 172.009247 854.885071 173.017944 13601.379883 173.02713 1717.363037 200.028854 884.606323 END IONS BEGIN IONS TITLE=CCMSLIB00013640510 PEPMASS=200.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Thiabendazole_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640510 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640510 SCANS=1 81.975403 0.2276 141.045303 0.4248 156.058304 0.0815 172.010803 0.3069 173.024796 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640511 PEPMASS=200.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Thiabendazole_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=N1=CSC=C1C2=NC3=CC=CC=C3N2 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640511 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640511 SCANS=1 81.975227 1750.717041 141.045151 2673.949951 172.009369 1527.750977 173.016373 1534.176025 END IONS BEGIN IONS TITLE=CCMSLIB00013640513 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tyrosine_(L-)_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640513 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640513 SCANS=1 72.019302 0.5246 74.028198 0.1029 93.045502 0.2583 119.054298 1.0 163.052094 0.3007 180.071594 0.0909 END IONS BEGIN IONS TITLE=CCMSLIB00013640514 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tyrosine_(L-)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640514 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640514 SCANS=1 72.009071 18960.439453 72.014153 2023.920044 93.034668 26740.789062 93.041283 3609.820068 107.050125 2262.4729 119.050552 14900.580078 119.058411 2186.498047 END IONS BEGIN IONS TITLE=CCMSLIB00013640515 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Tyrosine_(L-)_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@@H](C(O)=O)N)C1=CC=C(O)C=C1 INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640515 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640515 SCANS=1 72.00901 4833.582031 89.039375 1024.227051 93.034531 11440.349609 93.041962 1387.510986 117.033081 1003.262024 119.049492 1254.088989 END IONS BEGIN IONS TITLE=CCMSLIB00013640517 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640517 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640517 SCANS=1 81.038002 0.0676 83.022499 0.2411 105.038803 0.0514 107.035797 0.1504 124.027901 0.0753 125.035797 1.0 131.0634 0.0898 133.0448 0.0612 135.035599 0.0521 151.015503 0.1421 152.0233 0.1607 173.0746 0.0833 177.067795 0.3127 201.067902 0.073 END IONS BEGIN IONS TITLE=CCMSLIB00013640518 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640518 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640518 SCANS=1 77.040703 8567.864258 81.035149 24990.619141 83.014366 83633.046875 83.020737 10414.0 93.03508 12819.269531 96.022156 24165.970703 105.035332 21608.580078 107.014275 22015.990234 107.050758 13442.259766 109.030647 5896.694824 117.035095 6444.296875 121.030373 6085.457031 124.017242 29362.859375 125.025261 126713.5 125.032883 15067.370117 125.048637 5210.547852 130.043106 12545.610352 131.05101 27201.380859 133.030518 17904.150391 134.0383 11024.0 135.046112 11684.049805 143.051239 5247.574219 149.061539 6037.73877 151.004547 16585.419922 152.012329 10076.509766 158.038254 5381.787109 173.062134 6745.711914 177.056732 34096.050781 177.065582 5774.205078 201.056351 5172.584961 213.057388 6466.338867 END IONS BEGIN IONS TITLE=CCMSLIB00013640519 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Dihydrokaempferol_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H]([C@H]1O)C3=CC=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 INCHIAUX=PADQINQHPQKXNL-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640519 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640519 SCANS=1 77.039955 16360.900391 81.034866 15441.150391 83.014236 74566.140625 83.020653 8612.125977 93.034805 12636.30957 96.022179 22097.960938 105.03495 15730.950195 107.014328 10892.849609 107.050774 8985.024414 117.034897 7321.772949 124.016678 11887.230469 125.02494 36063.058594 130.042923 17427.960938 131.050751 9890.685547 132.021973 7516.255859 133.030273 15709.950195 134.037582 9551.838867 135.045578 5577.983887 143.05069 7668.50293 END IONS BEGIN IONS TITLE=CCMSLIB00013640520 PEPMASS=311.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640520 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640520 SCANS=1 72.990524 33818.359375 79.053024 15453.580078 87.006142 74531.703125 87.012459 8729.113281 89.037056 7296.88623 103.000999 13947.160156 107.047546 17575.150391 117.031822 8617.297852 134.034668 80188.0 134.042953 11305.5 135.042496 563939.8125 135.050247 47020.339844 135.069412 22463.679688 149.006393 107675.898438 149.014771 15676.5 179.032166 156078.09375 179.041275 20339.330078 179.060486 6462.891113 END IONS BEGIN IONS TITLE=CCMSLIB00013640521 PEPMASS=311.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640521 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640521 SCANS=1 72.990707 31594.769531 79.052742 17008.839844 87.006096 48554.648438 87.012779 6655.023926 89.036751 12195.469727 91.05275 7806.211914 106.039543 7072.75293 107.047531 23459.419922 117.03157 12779.299805 134.034653 123953.398438 134.04245 15108.599609 135.042328 387999.59375 135.049927 40847.550781 135.069077 15860.830078 149.006592 22958.589844 179.031906 23800.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013640522 PEPMASS=311.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640522 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640522 SCANS=1 73.007599 0.1045 87.009598 0.1422 107.057297 0.0688 134.046494 0.3375 135.054398 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640523 PEPMASS=311.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Caftaric_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](OC(/C=C/C1=CC(O)=C(O)C=C1)=O)([C@H](C(O)=O)O)C(O)=O INCHI=InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 INCHIAUX=SWGKAHCIOQPKFW-JTNORFRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640523 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640523 SCANS=1 72.9907 48884.46875 72.996902 6382.120117 79.052902 26026.480469 87.006409 32011.300781 89.037064 35196.160156 91.053062 9784.509766 106.039772 14230.910156 107.047714 27334.75 108.019432 10235.580078 117.032051 16361.580078 133.026459 7463.78418 134.034698 213480.5 134.042648 22769.150391 134.058533 7994.928223 135.042542 249604.796875 135.050323 28625.369141 135.066681 10174.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013640524 PEPMASS=433.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Avicularin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O 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/t13-,15-,17+,20-/m0/s1 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640524 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640524 SCANS=1 151.003876 35154.628906 178.998688 18648.150391 227.034836 8916.28125 243.029709 33766.960938 254.021835 11194.209961 255.029785 94556.898438 255.040405 16448.449219 271.024963 235675.703125 271.035187 24838.460938 271.058228 9884.670898 300.027863 990899.8125 300.051941 52948.730469 300.067169 55686.488281 301.046661 21770.880859 433.077393 126844.398438 433.090881 22905.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013640525 PEPMASS=433.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Avicularin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O 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/t13-,15-,17+,20-/m0/s1 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640525 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640525 SCANS=1 107.014191 9502.804688 108.021889 14252.480469 109.030121 5566.383789 121.029533 9016.458008 135.008743 6561.72998 148.016846 9212.682617 151.004456 43045.800781 151.012619 6112.790039 163.004318 13976.879883 164.012299 6420.149902 178.999313 15212.120117 199.040665 7269.169922 211.040619 8977.149414 215.035675 5598.898926 216.043167 7271.008789 226.028015 10433.120117 227.035675 19008.339844 243.030762 82530.046875 243.041016 12331.730469 245.046204 9170.996094 254.023132 18002.929688 255.030884 195506.40625 255.040955 26422.5 255.062988 8267.513672 271.026031 431249.5 271.036224 43207.28125 271.063721 20454.25 283.025146 6785.476074 299.020355 10942.570312 300.028961 549557.3125 300.039307 60018.410156 300.068512 27437.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013640526 PEPMASS=433.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Avicularin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O 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/t13-,15-,17+,20-/m0/s1 INCHIAUX=BDCDNTVZSILEOY-UXYNSRGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640526 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640526 SCANS=1 108.033897 0.062 148.030502 0.0584 151.014801 0.0851 227.048798 0.0918 243.044006 0.3319 255.0448 0.4685 271.431396 1.0 300.043488 0.3783 END IONS BEGIN IONS TITLE=CCMSLIB00013640527 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640527 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640527 SCANS=1 81.042801 0.1961 83.045197 0.2105 93.042702 0.1059 95.041801 0.2721 97.038002 0.3447 105.055099 0.0526 108.029099 0.0817 109.039398 1.0 121.040001 0.2951 122.049599 0.1538 123.038002 0.9824 125.027603 0.4225 135.055405 0.1141 137.028107 0.2805 138.045303 0.0667 145.049301 0.072 146.047501 0.0548 147.059601 0.0529 149.060104 0.1601 150.043106 0.09 151.050598 0.3303 159.070694 0.1455 160.057297 0.0844 161.054596 0.1821 162.040207 0.0617 163.040802 0.0671 164.020294 0.1075 165.033096 0.1104 173.064499 0.0656 175.073303 0.156 179.050507 0.0977 185.064896 0.0526 187.053299 0.1262 188.059998 0.1337 202.079803 0.0611 203.071304 0.3294 205.055298 0.1552 221.107697 0.1763 227.088196 0.054 245.120804 0.1913 289.086914 0.1222 END IONS BEGIN IONS TITLE=CCMSLIB00013640528 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640528 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640528 SCANS=1 77.039177 16737.169922 79.018486 5977.375 80.026329 14766.849609 81.034134 60805.730469 81.040443 7400.091797 83.013397 70406.523438 83.019753 7852.899902 93.034187 56425.648438 93.040718 6316.452148 95.013397 16173.160156 95.049835 64447.960938 95.056503 8869.470703 96.020782 5442.384766 97.029083 96388.726562 97.036041 11748.540039 99.044571 5751.918945 105.03421 22883.689453 107.049812 9330.97168 108.021339 40753.28125 108.028236 5843.220215 109.02919 283427.0 109.036331 29106.980469 109.050873 10682.330078 117.034233 20202.939453 120.021271 5265.528809 121.029152 77323.148438 121.036697 9409.717773 122.037086 82210.023438 122.044434 10501.44043 123.008575 5250.99707 123.044937 275521.8125 123.052299 29040.0 123.070923 10708.950195 125.02417 77316.601562 125.031952 9303.441406 131.049927 7140.226074 133.029282 10330.19043 133.065735 5683.366211 134.037476 5979.564941 135.045135 33208.019531 137.024399 63115.601562 137.032288 7120.000977 138.031784 15024.30957 139.039795 9339.865234 145.029297 27292.019531 146.037292 18305.089844 147.044861 8638.463867 149.024414 26738.099609 149.060898 6236.836914 150.032135 23957.050781 151.039886 46420.519531 151.048447 6809.625 157.065155 6277.568848 158.037201 7364.587891 159.045105 41349.679688 159.053802 6060.692871 160.052628 16489.310547 161.024078 9409.24707 161.06044 25991.960938 162.03215 12123.219727 163.040085 11029.049805 164.01123 20945.130859 165.01915 11952.150391 173.060852 22825.240234 174.032196 5069.132812 175.040039 9759.080078 175.076309 19171.119141 177.055573 6619.217773 185.060974 10255.799805 187.039932 21145.650391 188.047943 15553.200195 201.055191 10418.69043 202.063263 9413.610352 203.071091 24941.669922 205.050766 8488.006836 221.081955 13127.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013640529 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechin_hydrate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640529 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640529 SCANS=1 77.039047 20948.810547 79.018211 9719.443359 80.026146 15292.219727 81.033852 40579.910156 81.040558 5661.791016 83.013214 58017.261719 83.019722 6619.728027 91.018486 9458.118164 93.033882 51883.238281 93.040718 6767.475098 95.013382 14721.519531 95.049698 44868.910156 95.056862 5851.836914 96.020912 6840.935059 97.028908 65743.257812 97.03595 8475.225586 105.033951 19485.929688 107.04953 5858.119141 108.021027 59294.589844 108.028557 7386.689941 109.029022 217701.296875 109.036209 24193.769531 109.053352 7890.734863 117.033798 22516.150391 121.028893 45852.851562 121.036919 5144.359863 122.036812 62736.988281 122.044365 7643.472168 123.044678 147328.703125 123.051964 19592.689453 123.070137 6060.100098 125.02404 24784.099609 130.041931 5123.545898 131.049866 7271.671875 133.029083 6382.682129 134.03627 6805.376953 135.044678 22115.119141 137.023911 33217.480469 145.028885 20272.929688 146.037094 9625.369141 147.044205 6057.557129 149.023819 11167.830078 149.060883 5842.695801 150.031631 14805.410156 151.039764 14551.80957 158.036957 9142.390625 159.044708 37441.910156 159.052887 5383.0 161.024017 5175.562012 161.060608 7287.153809 162.03157 5947.797852 164.010605 6896.818848 173.060303 15045.049805 175.075867 5166.333008 187.039474 11481.650391 201.055389 5927.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013640530 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Epicatechin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640530 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640530 SCANS=1 81.052498 0.1794 83.028 0.1878 93.045898 0.1119 95.056198 0.2913 97.033203 0.2943 108.025803 0.0577 109.0401 1.0 121.040703 0.267 122.0504 0.1506 123.038498 0.9249 125.028397 0.4517 135.055801 0.1023 137.029007 0.2317 138.043503 0.0634 139.050797 0.058 145.050293 0.0751 146.048294 0.0658 147.060501 0.0546 149.061996 0.1578 150.046799 0.08 151.051605 0.3052 159.063904 0.1414 160.065308 0.0743 161.054901 0.1796 162.042297 0.063 163.030807 0.0668 164.029907 0.1166 165.032593 0.0932 173.066299 0.0628 175.071396 0.1251 179.048599 0.082 187.053101 0.1234 188.060501 0.1156 202.076294 0.0661 203.072495 0.2947 205.055603 0.1493 221.113205 0.1601 227.089203 0.0533 245.119003 0.1822 289.0867 0.1092 END IONS BEGIN IONS TITLE=CCMSLIB00013640531 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Epicatechin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640531 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640531 SCANS=1 77.03978 15559.650391 80.026787 15311.169922 81.034737 57733.488281 81.041252 7285.272949 83.013985 67214.5 83.020256 7841.596191 83.050636 5613.0 91.018822 5872.094238 93.034683 55555.089844 93.041206 6843.205078 95.013969 16048.860352 95.050331 63128.328125 95.05677 8205.021484 96.021721 7355.413086 97.029648 88783.640625 97.036484 10254.570312 99.045593 6551.189941 105.034546 21455.089844 107.050171 9231.506836 108.02179 41742.53125 108.028969 5371.0 109.029694 297742.0 109.036667 31346.480469 109.051674 11681.389648 117.034851 16542.320312 120.021767 6966.808105 121.029785 77283.78125 121.03746 10324.030273 122.037491 72811.179688 122.044975 8178.766113 123.045372 287056.09375 123.053024 32226.050781 123.070969 10552.759766 125.024681 72920.460938 125.032318 9956.280273 131.050461 9582.338867 133.0298 11189.320312 135.045334 35405.671875 135.05365 5045.953125 137.02475 66289.6875 137.032501 9328.332031 138.032501 13895.44043 139.039932 8609.02832 143.050766 5818.188965 145.029633 29891.679688 146.037857 17351.490234 147.045074 6984.672852 149.024475 30086.880859 149.061249 5876.963867 150.032425 26353.830078 151.040497 50828.550781 151.049057 6437.124023 157.066223 8571.931641 158.037582 8677.730469 159.045303 41097.21875 159.053558 6071.059082 160.053207 12774.589844 161.024643 7735.214844 161.061234 24088.900391 162.03241 12790.339844 163.039902 13955.25 164.011841 23323.039062 165.019241 10936.259766 173.060959 20068.490234 175.040695 9124.792969 175.076782 13326.0 177.056107 6076.501953 183.04512 5199.662109 185.060699 9072.887695 187.040131 26174.609375 187.049683 5003.455078 188.048111 15475.269531 201.055969 14599.169922 202.064072 6109.045898 203.071411 26420.529297 205.050766 9518.946289 221.082138 19336.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013640532 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Epicatechin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](OC=2C(C1)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3 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/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640532 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640532 SCANS=1 77.039589 19432.400391 79.019173 7837.529785 80.026665 16247.129883 81.034515 42027.820312 81.040939 5055.759766 83.013969 59455.070312 83.020317 7914.758789 91.019043 7389.973145 93.034645 62533.519531 93.041199 8243.100586 95.013992 14214.540039 95.050362 45620.070312 95.057167 6165.711914 96.022179 5590.121094 97.029587 60739.480469 97.036392 7193.976074 105.034523 20945.800781 107.050255 8064.812012 108.021667 58336.671875 108.029137 8051.570801 109.029633 219599.796875 109.03656 25088.140625 109.051224 7796.917969 117.034508 20784.019531 121.029526 46008.789062 121.037163 6920.404785 122.037514 67480.023438 122.045433 9307.176758 123.045486 158153.59375 123.052681 18876.470703 123.06765 5505.658203 125.024467 23617.380859 131.050537 7485.0 133.029541 9750.225586 134.037079 6594.766113 135.045456 25721.580078 137.024597 35571.640625 137.032578 5434.100098 145.029617 21018.449219 146.037567 7772.145996 149.024536 9407.046875 150.032608 15712.959961 151.040466 14835.230469 158.036957 8444.746094 159.045303 44040.429688 161.060562 7562.913086 163.040115 5019.681152 164.011887 7648.798828 173.060928 15616.459961 175.076492 5282.241211 187.039886 11456.889648 188.047836 5234.897949 201.055328 6452.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013640533 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013640533 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640533 SCANS=1 83.013023 15787.480469 91.018272 6644.292969 92.025681 7534.007812 93.033859 58048.988281 93.040344 6518.666992 105.033707 8926.09375 107.013031 19890.369141 108.020927 18958.519531 109.028473 15195.919922 117.033806 20818.060547 119.012978 5686.594238 120.02095 5534.633789 121.028282 5245.246094 131.049789 8027.922852 133.028809 6242.499023 135.007828 10646.280273 136.01535 8413.708984 137.023499 8481.5 143.049332 24229.109375 145.028351 13960.040039 151.002228 16602.759766 154.041245 11376.94043 155.04982 10868.870117 156.057281 7452.067871 157.028839 8418.366211 157.065247 12940.339844 158.036774 6855.103027 159.044373 24954.900391 161.023727 14589.610352 163.002594 11081.219727 164.010269 9813.827148 167.049164 10444.870117 168.057114 6690.891113 169.06485 12395.280273 171.04422 19899.990234 173.023422 8251.661133 183.044235 13005.599609 184.051697 7876.399902 185.059998 30207.410156 187.039093 31054.279297 187.047974 5025.763184 195.044022 6079.777832 201.055176 9310.94043 211.039307 23383.029297 213.054276 14571.830078 214.026566 8856.063477 215.033859 11217.280273 227.033646 17680.439453 229.049576 22823.730469 239.033768 24072.189453 240.041016 7495.706055 243.028824 8912.444336 255.0289 13850.400391 257.043762 9847.396484 268.037201 9615.899414 284.030884 5113.875 285.039612 372792.09375 285.049072 41693.0 285.077515 20195.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013640534 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013640534 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640534 SCANS=1 77.042603 0.0769 79.021301 0.0724 80.029503 0.0624 83.022102 0.2051 89.029503 0.0668 91.032997 0.1351 92.027901 0.2137 93.032402 0.9973 95.021004 0.1386 105.0467 0.1647 107.028603 0.2135 108.033501 0.371 109.031799 0.2243 117.045097 0.5697 119.036003 0.1419 120.025597 0.0555 121.0336 0.0664 129.049393 0.0881 130.045898 0.1089 131.063095 0.2058 132.026001 0.0593 133.045303 0.1334 135.031006 0.157 136.020004 0.0742 137.037003 0.0916 141.056702 0.0802 143.073898 0.3998 145.059494 0.3463 151.026596 0.1134 154.056305 0.129 155.064407 0.1982 156.056595 0.1484 157.064697 0.3239 158.046799 0.1555 159.057693 0.3781 161.051895 0.2703 163.020905 0.0896 167.061996 0.141 169.052994 0.1273 171.060394 0.2184 173.051697 0.1054 182.036804 0.0868 183.061203 0.2242 184.065308 0.1109 185.055496 0.3385 187.053604 0.3189 195.050507 0.0968 201.060806 0.0579 210.037994 0.052 211.053207 0.3297 213.047607 0.1156 214.033295 0.0822 227.052002 0.3029 229.056793 0.1892 239.053207 0.2396 240.042404 0.0753 255.049393 0.2378 267.035309 0.0751 268.043304 0.0533 285.046112 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640535 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 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=CCMSLIB00013640535 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640535 SCANS=1 77.039078 19334.970703 79.018364 12990.070312 80.026176 15020.169922 83.013252 24102.390625 89.039131 10002.25 91.018036 24775.820312 92.026237 46123.609375 92.032997 5718.64209 93.034111 159908.296875 93.040466 20411.109375 93.056618 6120.472168 95.013458 17058.589844 105.034126 16980.130859 107.013336 27306.759766 108.021156 50418.769531 108.027878 6508.368164 109.029053 17699.439453 115.054741 8467.665039 116.02639 7154.174805 117.034096 140230.296875 117.041412 18128.980469 119.013382 8029.070801 119.04998 12605.900391 120.021233 6820.008789 121.029007 10417.969727 128.026154 6905.763184 129.033951 10250.209961 130.041977 24649.779297 131.049789 25081.369141 132.02121 19956.75 133.028992 18905.539062 135.008163 14775.219727 136.016052 9231.334961 137.024109 8229.411133 139.054718 5855.291992 141.034195 16718.519531 143.049728 48759.761719 143.05835 7560.539062 145.029007 46051.140625 145.037003 7658.408203 154.041977 19369.880859 155.049988 24419.779297 156.021179 6363.041992 156.057602 10854.19043 157.028854 19003.789062 157.06543 12105.620117 158.036804 25732.519531 159.044708 42008.0 159.05368 5066.125 161.023956 25993.869141 163.003601 11345.700195 167.049835 20819.300781 169.028793 6265.180176 171.044724 17531.609375 173.023911 7905.187988 182.036942 24822.960938 183.044678 44090.800781 183.054443 5781.233887 184.052338 11157.469727 185.024567 7605.824219 185.060013 15833.669922 187.039291 21235.650391 190.997864 5841.651855 195.044571 8427.866211 199.039734 5203.000977 210.031799 10977.19043 211.039749 30112.230469 213.018845 6125.124023 227.03447 39301.878906 227.04541 5960.51416 239.034454 15717.290039 255.029007 18070.0 267.029572 9126.81543 285.039764 13168.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013640536 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640536 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640536 SCANS=1 151.004639 34014.0 178.99942 23875.160156 243.030807 19646.300781 255.030807 56700.5 255.041031 10259.429688 271.026031 126030.898438 271.036987 17157.189453 283.025818 8249.59668 300.02887 663540.875 300.04007 47918.300781 300.068573 40097.140625 301.036255 292982.5 301.047546 33696.75 301.070709 16728.740234 463.089844 178448.296875 463.132874 9917.12207 END IONS BEGIN IONS TITLE=CCMSLIB00013640537 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640537 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640537 SCANS=1 107.013809 11609.200195 108.021591 8590.743164 121.029312 8817.239258 135.008621 7512.830078 148.016968 8113.687012 151.003906 49431.5 151.011948 8432.292969 163.003571 15946.530273 178.998688 24590.070312 211.039581 7314.438965 226.02739 7373.791992 227.035065 15401.30957 229.0504 6759.483887 243.030197 53197.328125 243.039749 8186.12207 245.045898 11702.240234 254.022049 17867.580078 255.030075 157380.796875 255.041016 22316.839844 255.062561 6406.222168 271.025055 339021.59375 271.0354 38764.53125 271.058136 15157.009766 283.024872 9551.316406 299.019684 6200.185059 300.027954 728045.3125 300.038635 51020.570312 300.06778 37771.828125 301.046478 20865.900391 463.088684 9139.263672 END IONS BEGIN IONS TITLE=CCMSLIB00013640538 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoquercitrin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640538 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640538 SCANS=1 151.0177 0.1285 163.022598 0.0502 227.048798 0.0893 243.043594 0.2527 255.044205 0.474 271.164001 1.0 300.042786 0.5583 END IONS BEGIN IONS TITLE=CCMSLIB00013640539 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Methylcatechol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=C(C=C1O)C INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640539 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640539 SCANS=1 95.05162 857.038696 108.021645 1769.959961 122.037743 3485.458008 123.045822 4505.958984 END IONS BEGIN IONS TITLE=CCMSLIB00013640540 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Methylcatechol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=C(C=C1O)C INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640540 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640540 SCANS=1 77.048103 0.062 80.0373 0.0622 91.030602 0.1002 93.044701 0.0698 105.047302 0.1619 108.0317 0.478 121.042603 0.0628 122.048897 1.0 123.045601 0.1985 END IONS BEGIN IONS TITLE=CCMSLIB00013640541 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=4-Methylcatechol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=C(C=C1O)C INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640541 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640541 SCANS=1 91.018707 716.127625 108.022408 385.681702 122.037636 258.75 522.116394 269.16449 END IONS BEGIN IONS TITLE=CCMSLIB00013640542 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Eriodictyol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640542 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640542 SCANS=1 83.014313 50962.328125 107.014557 211275.0 107.021698 25855.769531 109.030312 27313.740234 125.025078 36801.449219 135.046112 1185236.0 135.062286 58412.910156 135.07312 56352.78125 151.004623 925369.625 151.012909 61504.820312 151.033096 44104.011719 161.025406 12619.370117 165.020355 11898.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013640543 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Eriodictyol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640543 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640543 SCANS=1 83.023399 0.0826 107.031097 0.187 135.060196 1.0 151.015305 0.1497 END IONS BEGIN IONS TITLE=CCMSLIB00013640544 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Eriodictyol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640544 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640544 SCANS=1 79.055626 15970.009766 83.01416 71607.09375 83.020546 9187.094727 89.039764 10973.009766 107.014023 68235.382812 107.021431 10587.049805 107.050652 27084.390625 109.02961 17838.929688 117.034988 15607.450195 134.037659 119511.296875 134.045532 16123.780273 135.045624 880598.8125 135.053574 60868.660156 135.072708 39474.941406 151.004349 18250.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013640545 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640545 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640545 SCANS=1 151.003494 158937.296875 271.060852 481567.6875 271.070923 47191.628906 313.07077 51982.75 459.113922 531487.6875 459.125488 128751.601562 579.17218 4096991.0 579.22467 185209.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013640546 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640546 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640546 SCANS=1 119.061302 0.0551 151.017899 0.5264 235.040894 0.0756 271.08139 1.0 313.080414 0.0776 339.091095 0.0618 459.138397 0.5585 579.162598 0.6527 END IONS BEGIN IONS TITLE=CCMSLIB00013640547 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Naringin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(O[C@@H](C1)C3=CC=C(O)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O 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/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640547 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640547 SCANS=1 83.013908 23577.070312 93.03466 61497.089844 107.013893 80706.617188 119.050331 301763.1875 119.057762 30547.439453 125.024582 82993.296875 145.029739 80728.179688 151.004044 1863222.0 151.032562 95354.070312 164.011505 39244.941406 165.019241 49965.230469 175.003571 41068.21875 177.019455 111541.601562 193.014297 61658.109375 205.014587 19351.099609 227.071655 41497.671875 235.024963 56281.039062 270.053375 26427.339844 271.061798 1933898.0 271.099426 110948.0 313.072144 59436.179688 339.072388 58939.101562 459.114807 132356.296875 459.127991 41330.789062 579.172119 82031.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013640548 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercetin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 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=CCMSLIB00013640548 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640548 SCANS=1 107.017303 0.1133 121.040001 0.1885 151.014603 1.0 179.013794 0.3572 273.046112 0.0877 301.057312 0.3424 END IONS BEGIN IONS TITLE=CCMSLIB00013640549 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640549 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640549 SCANS=1 151.004059 33223.070312 178.999146 41610.019531 255.030807 24561.490234 271.025513 41900.71875 300.0289 1539554.0 300.068451 91273.132812 301.036713 1533192.0 301.076477 90259.1875 447.095062 1027308.0 447.12442 52045.410156 447.142151 55362.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013640550 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640550 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640550 SCANS=1 121.02964 21184.769531 151.004135 168390.90625 163.004181 32936.691406 178.999115 128964.796875 243.030685 36211.121094 245.046021 22263.050781 255.030533 185132.90625 255.041229 25184.279297 271.025452 324665.0 271.035614 34390.871094 273.040955 39350.371094 283.025452 45071.570312 300.028839 1965676.0 300.068298 125965.101562 301.036316 1068172.0 301.060699 51565.199219 301.075897 58828.640625 447.093933 30830.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013640551 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640551 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640551 SCANS=1 121.039803 0.0567 151.0159 0.2683 163.017303 0.1007 179.011002 0.1144 227.048599 0.058 243.044098 0.1677 245.061493 0.055 255.0457 0.4615 271.086487 0.89 283.040985 0.054 300.134308 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640552 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Rutin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640552 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640552 SCANS=1 300.029144 143111.09375 301.03653 159048.203125 301.047577 21199.230469 609.149109 2081520.0 609.199951 120554.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013640553 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Rutin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640553 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640553 SCANS=1 151.003952 23489.089844 178.998795 25766.230469 255.030823 10168.94043 271.024994 17663.060547 300.028534 633294.875 300.039246 53186.25 300.068115 36069.929688 301.036163 425950.3125 301.046356 42198.550781 301.075806 22344.849609 343.046661 18258.150391 609.147827 892372.375 609.202393 44771.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013640554 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Rutin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@H]4O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640554 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640554 SCANS=1 271.039795 0.0825 300.159698 1.0 609.170776 0.0519 END IONS BEGIN IONS TITLE=CCMSLIB00013640555 PEPMASS=633.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Echinocystic_acid-3-O-glucoside_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H])[H])(CC(C)(C)CC2)[H] INCHI=InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 INCHIAUX=WYDPEADEZMZKNM-ZBKPBKBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640555 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640555 SCANS=1 633.399902 2065378.0 633.4328 115346.203125 633.454529 106014.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013640556 PEPMASS=633.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Echinocystic_acid-3-O-glucoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H])[H])(CC(C)(C)CC2)[H] INCHI=InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 INCHIAUX=WYDPEADEZMZKNM-ZBKPBKBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640556 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640556 SCANS=1 71.013458 56292.988281 73.029274 27112.800781 85.029251 25145.0 101.02401 96430.65625 101.030716 12974.860352 113.024071 48192.089844 161.045303 32193.400391 587.392395 21194.189453 633.399109 1365482.0 633.434326 88684.09375 633.454407 74294.757812 END IONS BEGIN IONS TITLE=CCMSLIB00013640557 PEPMASS=633.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Echinocystic_acid-3-O-glucoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H])[H])(CC(C)(C)CC2)[H] INCHI=InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 INCHIAUX=WYDPEADEZMZKNM-ZBKPBKBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640557 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640557 SCANS=1 71.022102 0.2761 73.026604 0.1861 83.022499 0.0675 85.040199 0.1523 101.0345 0.4768 113.034203 0.2347 161.059998 0.0903 587.422302 0.084 633.382385 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640560 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Anthranilic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=CC1N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640560 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640560 SCANS=1 90.034935 563.546082 92.050735 4560.798828 92.057114 604.926697 END IONS BEGIN IONS TITLE=CCMSLIB00013640563 PEPMASS=207.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3,4-Dimethoxycinnamic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) INCHIAUX=HJBWJAPEBGSQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640563 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640563 SCANS=1 103.058998 1.0 105.035004 0.1706 119.050598 0.2059 132.023605 0.1978 147.047104 0.0775 END IONS BEGIN IONS TITLE=CCMSLIB00013640564 PEPMASS=207.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3,4-Dimethoxycinnamic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) INCHIAUX=HJBWJAPEBGSQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640564 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640564 SCANS=1 107.013786 533.191528 119.049675 1401.255981 132.023804 1184.432983 1051.162598 510.98349 END IONS BEGIN IONS TITLE=CCMSLIB00013640565 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Orcinol_monohydrate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=C(O)C=C(C1)C INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640565 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640565 SCANS=1 79.054199 0.1909 81.0373 1.0 123.044502 0.0953 END IONS BEGIN IONS TITLE=CCMSLIB00013640567 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoferulic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(O)=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=QURCVMIEKCOAJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640567 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640567 SCANS=1 133.029297 0.1237 134.041107 1.0 178.025894 0.1272 END IONS BEGIN IONS TITLE=CCMSLIB00013640568 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isoferulic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=CC1=CC=C(OC)C(O)=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) INCHIAUX=QURCVMIEKCOAJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640568 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640568 SCANS=1 108.022583 312.720612 133.030197 203.690002 134.037079 708.454407 134.808563 239.408798 148.7686 212.321396 289.936646 287.541687 293.313751 264.225006 370.936737 212.642899 443.804871 411.102295 452.539551 239.289307 535.598999 217.107803 660.267883 225.066696 847.195129 372.782593 1110.624512 226.557693 1174.922363 235.333298 END IONS BEGIN IONS TITLE=CCMSLIB00013640570 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2,3,4-Trihydroxybenzaldehyde_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1O INCHI=InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H INCHIAUX=CRPNQSVBEWWHIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640570 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640570 SCANS=1 79.019379 116274.601562 79.02549 15304.849609 81.035027 9420.067383 95.014221 35470.160156 97.029732 7027.76416 106.006248 9501.625977 107.014351 35533.210938 123.009407 50214.628906 123.016663 7367.870117 124.017212 40189.621094 124.02507 5584.435059 125.024979 12397.580078 151.004929 10694.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013640571 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2,3,4-Trihydroxybenzaldehyde_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1O INCHI=InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H INCHIAUX=CRPNQSVBEWWHIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640571 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640571 SCANS=1 79.019226 45812.789062 95.01403 26166.0 106.006729 6657.975098 123.008965 16410.5 124.016968 11470.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013640573 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,3?,4?-Trihydroxyacetophenone_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC=C(O)C(O)=C1O)C INCHI=InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 INCHIAUX=XIROXSOOOAZHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640573 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640573 SCANS=1 79.019135 60923.140625 79.02565 6782.897949 80.027122 6516.805176 81.034843 42489.460938 81.0411 5921.333008 83.014519 7790.296875 83.050285 17733.720703 93.034927 44581.398438 93.041039 6280.479004 95.014046 32589.619141 97.02977 12520.120117 107.013992 29028.460938 121.029869 51482.359375 121.037361 5833.287109 123.009254 63386.199219 123.017113 8769.101562 124.017166 102940.898438 124.025116 12370.099609 125.024788 103962.101562 125.032501 12410.879883 151.004578 5148.058105 167.035721 6019.307129 END IONS BEGIN IONS TITLE=CCMSLIB00013640574 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,3?,4?-Trihydroxyacetophenone_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC=C(O)C(O)=C1O)C INCHI=InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 INCHIAUX=XIROXSOOOAZHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640574 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640574 SCANS=1 79.019005 27709.710938 81.034836 7235.644043 93.034554 14136.980469 95.014038 45001.449219 95.02066 6691.258789 121.029526 5751.26416 123.008965 32782.71875 124.016647 25828.609375 125.024696 10048.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013640575 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Protocatechualdehyde_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640575 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640575 SCANS=1 81.038101 0.1563 91.028999 0.1034 92.036903 0.2468 93.043999 0.0545 108.0327 0.4658 109.040604 0.1238 119.024803 0.0738 136.029205 0.5847 137.025406 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640576 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Protocatechualdehyde_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640576 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640576 SCANS=1 79.019081 10891.400391 80.02684 7486.762207 81.034775 48053.71875 81.040939 5201.196777 91.019218 100583.601562 91.025917 11760.5 92.026932 247137.5 92.033264 24128.880859 92.047134 8416.628906 107.014175 8622.313477 108.02195 511410.59375 108.028999 44353.089844 108.046341 19265.589844 119.01432 21879.380859 136.017029 203635.09375 136.025192 23683.720703 136.040894 7431.852051 137.02478 92949.226562 137.0327 11294.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013640577 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Protocatechualdehyde_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640577 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640577 SCANS=1 79.018303 7798.893066 91.018997 42130.628906 91.025719 5556.560059 92.026993 39339.558594 92.033844 5073.674805 108.021927 100966.898438 108.028908 12296.099609 136.016953 15418.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013640578 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640578 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640578 SCANS=1 79.018639 115675.0 81.034325 112830.398438 83.01358 63862.050781 95.013557 375405.8125 95.019997 40801.230469 97.029167 119420.0 97.065689 104771.5 107.013618 403795.8125 107.020432 41983.398438 109.065605 25022.960938 111.081299 43531.078125 121.06572 26260.150391 122.037117 46330.179688 123.008591 335061.5 123.015823 32855.539062 123.0812 48866.699219 124.016418 799793.8125 124.024033 56688.410156 124.042473 37885.789062 125.024384 1805889.0 125.050308 92883.953125 125.060768 110843.796875 151.003677 813949.625 151.012161 53962.03125 151.021317 40397.140625 151.032288 39770.460938 151.076447 40826.359375 152.011383 285838.0 152.01918 29878.599609 153.055542 49144.441406 162.03241 21153.929688 166.027084 557069.125 166.035568 48727.238281 166.057602 26806.919922 167.071213 33103.671875 177.055527 61740.949219 195.066559 2029928.0 195.086182 82150.398438 195.098572 131684.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013640579 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640579 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640579 SCANS=1 79.0345 0.3063 81.031898 0.082 83.029404 0.0935 95.024101 0.9337 97.057198 0.2639 107.023804 0.6561 123.0205 0.928 124.027603 1.0 125.041496 0.613 151.015594 0.5114 152.015305 0.2222 166.038406 0.3421 195.065903 0.0772 END IONS BEGIN IONS TITLE=CCMSLIB00013640580 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2?,4?,5?-Trihydroxybutyrophenone_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(C1=CC(O)=C(O)C=C1O)CCC INCHI=InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3 INCHIAUX=SRUQARLMFOLRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640580 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640580 SCANS=1 79.018486 224552.703125 79.024567 23086.080078 81.033997 21348.949219 82.005615 32141.650391 83.01329 43913.730469 95.013512 1116399.0 95.020477 56346.019531 95.027397 50237.300781 95.036476 51377.078125 97.029114 36679.199219 97.065376 37065.199219 107.01339 427579.0 107.020325 40909.339844 107.037437 16267.769531 123.008484 1256590.0 123.024055 60073.859375 123.034317 59133.300781 124.016235 434597.40625 124.023445 45513.828125 124.042068 19702.970703 125.02401 72471.546875 137.023972 36875.53125 151.003372 216988.90625 151.011627 22108.550781 166.026993 43306.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013640581 PEPMASS=109.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=CC=CC1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640581 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640581 SCANS=1 81.034203 0.0511 91.0186 0.2116 108.025299 1.0 109.0299 0.8819 END IONS BEGIN IONS TITLE=CCMSLIB00013640582 PEPMASS=109.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=CC=CC1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640582 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640582 SCANS=1 91.020012 1708.759033 108.022415 6513.415039 108.030106 1076.072998 109.029007 1052.948975 END IONS BEGIN IONS TITLE=CCMSLIB00013640583 PEPMASS=109.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Catechol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC=1C=CC=CC1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640583 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640583 SCANS=1 80.026733 356.571411 91.018761 406.720612 108.021561 1693.225952 109.029076 315.034302 229.658936 313.9263 732.64978 305.432098 780.155396 486.25 1112.669312 255.889297 END IONS BEGIN IONS TITLE=CCMSLIB00013640584 PEPMASS=226.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640584 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640584 SCANS=1 79.029099 0.0541 95.023499 0.1347 109.027298 0.222 123.019798 0.4848 137.022598 0.2829 153.018906 0.3964 183.042297 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640585 PEPMASS=226.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640585 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640585 SCANS=1 79.018585 41760.449219 79.024681 5949.196777 95.013657 180888.296875 95.0205 18735.150391 95.033958 6614.925781 109.01664 469682.0 109.023659 47557.699219 109.040855 19835.150391 120.008377 8035.174805 123.008423 221438.0 123.01609 25055.949219 123.03389 8417.791016 137.011612 142627.796875 137.019577 17225.330078 137.035736 5886.551758 153.006363 63820.980469 153.015045 8442.632812 183.004456 52843.261719 183.01384 6909.333008 END IONS BEGIN IONS TITLE=CCMSLIB00013640586 PEPMASS=226.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3,5-Dinitrosalicylic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O INCHI=InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) INCHIAUX=LWFUFLREGJMOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640586 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640586 SCANS=1 79.019051 29600.900391 92.014206 7074.153809 95.013809 132352.0 95.020607 14535.950195 109.017014 454773.59375 109.024094 43368.199219 109.041443 18105.039062 123.008781 54407.859375 123.016731 7047.25 137.011856 26320.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013640587 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringaldehyde_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640587 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640587 SCANS=1 95.025101 0.063 123.0186 0.3489 151.015305 1.0 166.0383 0.2371 END IONS BEGIN IONS TITLE=CCMSLIB00013640588 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringaldehyde_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640588 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640588 SCANS=1 79.018555 22046.980469 95.013733 71173.34375 95.020584 9253.670898 123.008751 195830.5 123.016151 22637.300781 123.034592 6987.935059 151.003738 98320.96875 151.011887 13005.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013640589 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Homovanillic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640589 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640589 SCANS=1 77.043098 0.217 94.046097 0.1194 105.035004 0.0813 107.054001 0.094 122.0504 1.0 137.074799 0.6157 END IONS BEGIN IONS TITLE=CCMSLIB00013640590 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Homovanillic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640590 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640590 SCANS=1 77.039925 3706.958984 93.035385 2696.270996 94.042473 4241.426758 107.050484 1337.13501 121.029625 4816.227051 122.037666 3510.246094 END IONS BEGIN IONS TITLE=CCMSLIB00013640591 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Homovanillic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640591 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640591 SCANS=1 77.040588 990.309387 92.027939 516.889282 93.03492 2007.557007 121.029289 2184.233887 END IONS BEGIN IONS TITLE=CCMSLIB00013640592 PEPMASS=125.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pyrogallol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=CC(O)=C1O INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640592 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640592 SCANS=1 79.028099 1.0 81.045403 0.2172 95.018997 0.0672 97.041603 0.192 107.025803 0.1209 108.025803 0.0553 123.013496 0.0613 124.0271 0.4861 125.024902 0.8038 END IONS BEGIN IONS TITLE=CCMSLIB00013640593 PEPMASS=125.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pyrogallol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=CC(O)=C1O INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640593 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640593 SCANS=1 79.019203 58536.429688 79.025352 7196.375977 95.014236 18111.75 123.009354 14175.129883 124.016953 35835.980469 125.024803 9451.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013640594 PEPMASS=125.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pyrogallol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=CC=CC(O)=C1O INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640594 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640594 SCANS=1 79.019127 15671.240234 95.013916 21843.599609 123.008888 8899.59668 124.016663 7669.175781 END IONS BEGIN IONS TITLE=CCMSLIB00013640595 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640595 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640595 SCANS=1 77.039505 6632.355957 105.03447 13955.049805 121.029686 8841.256836 149.024536 30668.800781 177.019653 149564.796875 177.028549 19995.759766 177.047668 6337.004883 192.04303 31166.650391 192.053146 5287.604004 END IONS BEGIN IONS TITLE=CCMSLIB00013640596 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640596 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640596 SCANS=1 77.049599 0.8225 93.0457 0.6088 105.046303 0.7081 121.042198 0.701 149.035599 0.8779 177.031601 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640597 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Sinapaldehyde_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C=O)\C1=CC(OC)=C(O)C(OC)=C1 INCHI=InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ INCHIAUX=CDICDSOGTRCHMG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640597 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640597 SCANS=1 77.039391 72960.703125 77.045418 9678.679688 79.018791 8287.00293 93.034241 68512.046875 93.04113 8505.386719 95.013596 5043.220215 105.034454 21564.589844 121.029243 42155.109375 121.035995 5668.383789 149.024277 15290.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013640598 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640598 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640598 SCANS=1 91.055649 47783.75 91.0625 5406.246094 93.03466 27501.210938 95.050476 53615.410156 95.057091 7473.434082 103.05558 113299.296875 103.062294 12732.540039 104.026924 8130.474121 107.050354 5290.540039 117.035057 5680.181152 119.050613 228586.5 119.058052 24512.199219 119.076149 8951.523438 121.029816 50194.660156 121.037331 6245.062012 123.045525 15815.30957 135.045944 25342.490234 145.029877 8800.682617 147.04567 241606.703125 147.053696 28270.960938 147.074036 10957.459961 149.025162 11589.259766 163.040665 42904.921875 163.049759 6501.297852 191.035828 460225.3125 191.044327 45824.191406 191.067749 22146.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013640599 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640599 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640599 SCANS=1 79.0401 0.0515 80.035698 0.0794 91.053596 0.4416 93.044403 0.5439 95.048698 0.3576 103.065598 1.0 104.034798 0.159 107.047302 0.0616 117.047401 0.1366 119.049301 0.7887 121.0383 0.3093 123.043098 0.0936 134.050598 0.1173 135.056107 0.3617 145.041107 0.1021 147.045502 0.5114 149.038895 0.0987 163.052307 0.1727 191.035294 0.1872 END IONS BEGIN IONS TITLE=CCMSLIB00013640600 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=6,7-Dihydroxy-4-methylcoumarin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C=C(O)C(O)=CC2C(=C1)C INCHI=InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 INCHIAUX=KVOJTUXGYQVLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640600 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640600 SCANS=1 77.039757 6685.161133 79.019104 11442.259766 79.055359 5990.957031 80.026688 16402.230469 82.00589 5840.479004 89.039604 24326.150391 91.055595 26464.269531 93.034615 78850.75 93.041214 9023.335938 95.050285 24285.009766 101.039421 7958.125 103.055321 74924.757812 103.062141 7610.660156 104.026878 17172.490234 107.050179 8674.599609 117.034782 23020.089844 119.050369 26460.259766 121.029716 15894.580078 134.037415 42056.359375 134.04567 6203.581055 135.045258 36377.878906 137.024658 5610.01123 145.029724 7987.993164 147.009323 5789.675781 147.045227 8792.667969 148.016693 6195.546875 163.04007 6640.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013640601 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Daphnetin_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640601 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640601 SCANS=1 77.039597 157559.09375 77.045425 18960.859375 79.019142 15942.610352 93.034477 260250.90625 93.0411 28677.429688 93.05687 9217.125977 103.018639 8970.058594 105.03447 264166.8125 105.041397 30259.480469 105.058197 10564.429688 121.029411 486005.09375 121.036865 45280.910156 121.054848 20784.220703 131.013596 25191.109375 132.021667 93069.6875 132.029343 11963.230469 133.029465 194328.296875 133.037277 22759.300781 148.016281 14541.639648 149.024353 253561.703125 149.032364 29781.080078 149.049271 10701.089844 159.008224 10206.629883 160.016464 9822.198242 176.011383 17988.560547 177.019333 821849.8125 177.028442 50592.011719 177.038879 41373.28125 177.050171 43046.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013640602 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Daphnetin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640602 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640602 SCANS=1 77.037399 0.2558 79.029503 0.0626 93.044502 0.6314 105.044296 0.1582 121.040802 1.0 132.032501 0.1689 133.043198 0.0682 149.035797 0.1806 177.019699 0.0925 END IONS BEGIN IONS TITLE=CCMSLIB00013640603 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Daphnetin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OC=2C(O)=C(O)C=CC2C=C1 INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640603 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640603 SCANS=1 75.023949 29087.980469 77.039711 37734.25 79.019043 26780.730469 91.018745 8606.508789 92.026825 30435.609375 93.034683 166123.59375 93.041283 16988.310547 93.054848 6017.869141 95.013779 5059.166016 103.018768 17283.490234 104.026718 9276.517578 105.03466 8331.286133 121.02964 167231.0 121.036972 18603.539062 121.055756 6172.183105 132.021927 28126.369141 149.024231 10331.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013640604 PEPMASS=443.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(1?R,3?R,5?R,8?S)-epi-Dihydrophaseic_acid_b-D-glucoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(=C\C(O)=O)/C)\[C@]1(O)[C@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]1(C)OC2 INCHI=InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13-,15-,16+,17-,18-,19-,20-,21+/m1/s1 INCHIAUX=UHHVHDDICOEBTQ-QCJIOVKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640604 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640604 SCANS=1 71.0233 0.7122 73.031998 0.1841 83.027397 0.1175 85.032501 0.2541 89.032501 0.9123 95.012901 0.0528 101.033096 1.0 113.027298 0.4119 119.037903 0.2314 189.132904 0.0796 443.214386 0.5567 END IONS BEGIN IONS TITLE=CCMSLIB00013640605 PEPMASS=443.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(1?R,3?R,5?R,8?S)-epi-Dihydrophaseic_acid_b-D-glucoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(=C\C(O)=O)/C)\[C@]1(O)[C@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]1(C)OC2 INCHI=InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13-,15-,16+,17-,18-,19-,20-,21+/m1/s1 INCHIAUX=UHHVHDDICOEBTQ-QCJIOVKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640605 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640605 SCANS=1 71.013161 36403.011719 73.029152 8583.25 83.013474 8438.344727 85.02887 15105.549805 89.023758 19059.660156 101.023766 20051.990234 113.023659 12416.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013640606 PEPMASS=443.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(1?R,3?R,5?R,8?S)-epi-Dihydrophaseic_acid_b-D-glucoside_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(=C/C(=C\C(O)=O)/C)\[C@]1(O)[C@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]1(C)OC2 INCHI=InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13-,15-,16+,17-,18-,19-,20-,21+/m1/s1 INCHIAUX=UHHVHDDICOEBTQ-QCJIOVKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640606 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640606 SCANS=1 71.013229 34932.800781 71.018967 5225.328125 73.0289 5522.283203 83.013237 6446.301758 85.02874 14713.80957 89.024162 5959.141113 101.023483 7844.334961 113.023445 3935.019043 END IONS BEGIN IONS TITLE=CCMSLIB00013640607 PEPMASS=362.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640607 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640607 SCANS=1 78.959206 1219272.0 78.965446 54666.488281 78.972046 51087.738281 78.980034 56062.070312 96.969711 121515.796875 96.976456 14555.400391 150.042297 59816.480469 150.980179 16053.349609 211.001358 168836.796875 211.011078 22131.429688 319.044434 15751.030273 362.050537 137907.40625 362.062531 21656.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013640608 PEPMASS=362.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640608 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640608 SCANS=1 78.968002 1.0 96.979401 0.1942 150.053406 0.0979 END IONS BEGIN IONS TITLE=CCMSLIB00013640609 PEPMASS=362.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Guanosine-5'-monophosphate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(N)=N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640609 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640609 SCANS=1 78.959213 1134304.0 78.965492 52015.121094 78.972092 50085.050781 78.980064 50938.199219 96.969757 177524.09375 96.976372 20417.289062 107.036415 11498.379883 108.020386 21848.330078 133.015717 103209.203125 133.023621 13263.450195 150.042267 77895.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013640610 PEPMASS=347.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640610 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640610 SCANS=1 78.9589 1008634.0 78.965057 63859.539062 78.979713 42743.878906 92.024826 10293.030273 96.969406 533326.125 96.976028 45253.929688 96.992485 21408.810547 135.030975 227512.796875 135.038559 25805.470703 138.979691 39566.238281 150.979904 76652.59375 192.990372 40314.820312 211.00087 85561.632812 211.010651 12227.339844 347.039032 200379.5 347.051086 27870.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013640611 PEPMASS=347.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640611 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640611 SCANS=1 78.968597 1.0 96.978996 0.3781 135.042297 0.309 END IONS BEGIN IONS TITLE=CCMSLIB00013640612 PEPMASS=347.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Inosine-5'-monophosphate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640612 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640612 SCANS=1 78.959152 1207177.0 78.96537 57494.691406 78.971909 53767.429688 78.979881 51792.289062 92.025513 144567.0 92.032066 15977.870117 96.969643 315331.6875 96.976463 32040.720703 135.031326 318113.3125 135.038956 32163.880859 135.058334 12595.849609 150.980316 12112.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013640613 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640613 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640613 SCANS=1 78.959679 956185.375 78.965866 55681.519531 78.980446 42530.691406 96.970314 381673.1875 96.97699 37732.21875 96.993294 13903.900391 134.048203 138092.59375 134.056046 17972.580078 138.981003 27077.890625 150.981354 51447.890625 192.992264 25650.130859 211.002853 44612.558594 346.058197 155923.5 346.070862 21933.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013640614 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640614 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640614 SCANS=1 78.969398 1.0 96.979202 0.3099 134.059494 0.2448 END IONS BEGIN IONS TITLE=CCMSLIB00013640615 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Adenosine-5'-monophosphate_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640615 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640615 SCANS=1 78.959335 1092264.0 78.965645 58200.238281 78.971947 49322.78125 78.980217 48752.878906 96.969971 230081.796875 96.976593 23821.550781 107.036537 31483.080078 134.04776 243730.90625 134.055466 27945.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013640616 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltose_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640616 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640616 SCANS=1 71.014503 0.5399 73.029602 0.6091 83.013496 0.1092 85.029602 0.1363 89.024696 0.3211 97.0299 0.4727 101.028 1.0 113.025497 0.4483 115.040398 0.1902 119.033798 0.0993 161.046295 0.111 221.066498 0.286 END IONS BEGIN IONS TITLE=CCMSLIB00013640617 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltose_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640617 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640617 SCANS=1 71.014259 2577.729004 73.029755 3550.741943 83.014435 1331.484009 89.024315 1085.015991 97.029877 1848.918945 101.024246 1231.227051 END IONS BEGIN IONS TITLE=CCMSLIB00013640618 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltose_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=DKXNBNKWCZZMJT-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640618 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640618 SCANS=1 71.01403 2356.141113 73.029358 2054.020996 97.02964 893.857971 END IONS BEGIN IONS TITLE=CCMSLIB00013640619 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltotriose_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640619 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640619 SCANS=1 71.016403 0.163 73.039101 0.446 83.016403 0.0812 89.033096 0.422 97.040901 0.3428 101.035698 0.873 113.028198 0.1341 115.043999 0.1377 119.038696 0.1913 125.024399 0.0523 143.045593 0.2302 161.075806 1.0 179.071198 0.3692 221.083603 0.493 263.081512 0.0745 383.145905 0.3516 END IONS BEGIN IONS TITLE=CCMSLIB00013640620 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltotriose_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640620 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640620 SCANS=1 71.013603 19108.230469 73.029388 35707.289062 83.013618 6244.930176 89.024277 32580.789062 89.03096 5046.030762 97.029457 19283.769531 101.024124 46911.070312 113.024582 11583.450195 119.034927 12971.759766 143.035126 7272.883789 161.045425 13830.05957 179.056061 5025.289062 221.067093 19552.460938 383.120026 7624.675781 END IONS BEGIN IONS TITLE=CCMSLIB00013640621 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Maltotriose_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)[C@H](O)[C@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 INCHIAUX=RXVWSYJTUUKTEA-CGQAXDJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640621 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640621 SCANS=1 71.013573 25174.279297 73.029182 36171.640625 83.013496 5906.61377 85.029121 5739.466797 89.024261 26433.949219 97.02916 18556.890625 101.024261 23369.480469 113.024048 11863.040039 119.034218 5270.507812 221.066772 16106.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013640622 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Melibiose_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640622 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640622 SCANS=1 71.021797 0.4632 73.011101 0.0875 85.029602 0.0612 89.035103 1.0 101.035797 0.5725 113.027603 0.2259 119.0345 0.0571 161.049805 0.0798 221.077301 0.449 END IONS BEGIN IONS TITLE=CCMSLIB00013640623 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Melibiose_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640623 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640623 SCANS=1 71.013435 20178.970703 83.01339 3018.426025 89.023872 13421.759766 101.024101 6803.23291 113.023697 3881.294922 221.066116 3112.746094 END IONS BEGIN IONS TITLE=CCMSLIB00013640624 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Melibiose_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1 INCHIAUX=AYRXSINWFIIFAE-GFRRCQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640624 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640624 SCANS=1 71.01326 16048.769531 71.018913 2463.195068 83.013618 2302.011963 85.029526 3047.535889 89.024277 2984.971924 101.024071 2735.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013640625 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Myo-inositol_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640625 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640625 SCANS=1 71.0168 0.3771 73.032097 0.1969 79.0186 0.0553 83.013496 0.0692 85.032799 0.267 87.019302 1.0 89.023697 0.0699 97.029198 0.0878 99.013802 0.2816 101.027702 0.1092 117.019402 0.0926 125.0271 0.1088 161.049194 0.168 179.055801 0.0551 END IONS BEGIN IONS TITLE=CCMSLIB00013640626 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Myo-inositol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640626 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640626 SCANS=1 71.013725 8783.115234 79.018173 2039.197021 85.028748 2044.668945 87.008278 11881.55957 99.0084 2872.049072 END IONS BEGIN IONS TITLE=CCMSLIB00013640628 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Saccharose_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 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/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640628 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640628 SCANS=1 71.022003 0.3992 89.033699 1.0 101.033997 0.3158 113.034599 0.2471 119.0448 0.2462 179.070908 0.0606 341.126312 0.0503 END IONS BEGIN IONS TITLE=CCMSLIB00013640629 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Saccharose_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 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/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640629 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640629 SCANS=1 71.013756 406303.5 71.019394 40355.378906 71.033501 16623.060547 73.029633 15809.589844 83.013954 18102.109375 85.029404 60260.210938 85.035637 9172.742188 87.008888 6329.032227 89.024422 372856.5 89.030846 38937.730469 89.046455 14317.009766 95.013748 27143.189453 101.024483 146031.40625 101.031441 18789.089844 101.048073 5145.050781 113.024513 115523.898438 113.031952 13663.30957 119.034958 47885.539062 119.042107 5307.668945 END IONS BEGIN IONS TITLE=CCMSLIB00013640630 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Saccharose_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O([C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 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/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640630 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640630 SCANS=1 71.013641 389299.59375 71.019264 38122.480469 71.033371 15446.219727 73.029434 13665.450195 83.013702 18562.660156 85.029289 76816.507812 85.035812 8476.357422 87.008636 6258.668945 89.024208 111120.398438 89.030769 12479.219727 95.013687 22431.679688 101.024208 52315.730469 101.031296 6239.255859 113.024109 36404.179688 113.031395 5429.734863 119.034805 8618.50293 END IONS BEGIN IONS TITLE=CCMSLIB00013640631 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640631 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640631 SCANS=1 517.316406 797445.375 517.367615 40628.410156 518.335022 11596.879883 669.325989 45437.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013640632 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640632 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640632 SCANS=1 437.304474 18256.140625 455.315186 19270.839844 517.316101 622972.6875 517.357361 29337.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013640633 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbarrinic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)27(32)42)7-8-23-33(3)17-22(40)28(36(6,30(44)45)24(33)9-10-35(23,34)5)48-29(43)18-15-20(38)26(41)21(39)16-18/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=MWDOECWTJSBVGC-HZQQXQBPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640633 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640633 SCANS=1 437.330902 0.1543 455.338409 0.1583 517.325989 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640634 PEPMASS=831.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640634 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640634 SCANS=1 169.013809 40167.949219 169.022842 5848.581055 517.316528 5053.501953 679.369263 38687.640625 831.38031 106808.296875 831.440002 5470.687988 END IONS BEGIN IONS TITLE=CCMSLIB00013640635 PEPMASS=831.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640635 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640635 SCANS=1 125.024635 6528.112793 169.014221 72324.203125 169.022217 10539.049805 517.317749 10561.040039 679.371399 46485.070312 831.383362 24462.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013640636 PEPMASS=831.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]bartogenic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640636 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640636 SCANS=1 125.028198 0.1658 169.026093 1.0 455.324097 0.0789 517.344177 0.2996 679.402405 0.3606 END IONS BEGIN IONS TITLE=CCMSLIB00013640637 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]barrinic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42+,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-RXZVHHHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640637 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640637 SCANS=1 271.045441 16076.299805 517.3172 12554.379883 679.369385 58664.820312 787.378357 12486.160156 831.380676 1131745.0 831.417908 76925.976562 831.442383 55377.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013640638 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]barrinic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42+,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-RXZVHHHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640638 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640638 SCANS=1 71.013428 6919.40918 89.024376 18070.869141 101.024414 12254.629883 113.024055 8037.246094 119.034721 7691.819824 169.013626 7102.222168 211.0242 8880.990234 271.045166 34898.058594 313.056335 8107.547852 455.315918 18765.029297 517.315735 29531.800781 517.330811 7359.778809 679.368652 150738.796875 679.419678 6643.38916 787.380859 5940.920898 813.367798 10997.669922 831.379395 625450.875 831.440125 33325.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013640639 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]barrinic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](C(O)=O)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(55)56)14-12-40(4)20(27(43)32(38)51)7-8-25-39(3)17-23(46)33(42(6,36(53)54)26(39)9-10-41(25,40)5)59-35-31(50)30(49)29(48)24(58-35)18-57-34(52)19-15-21(44)28(47)22(45)16-19/h7,15-16,23-27,29-33,35,44-51H,8-14,17-18H2,1-6H3,(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42+,43+/m1/s1 INCHIAUX=VFVQNIRDQBOZMB-RXZVHHHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640639 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640639 SCANS=1 71.023903 0.1087 89.035599 0.2612 101.035896 0.1418 113.036903 0.0722 119.048203 0.1308 169.026794 0.0985 211.042297 0.1139 271.077515 0.4234 313.077301 0.057 455.338898 0.1826 517.372803 0.3096 679.399597 0.7079 813.406128 0.0591 831.368286 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640641 PEPMASS=993.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]-28-O-[b-D-glucopyranosyl]bartogenic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H70O21/c1-44(2)11-13-49(43(65)70-41-36(60)33(57)31(55)25(18-50)67-41)14-12-46(4)21(29(49)37(44)61)7-8-27-45(3)17-24(53)38(48(6,42(63)64)28(45)9-10-47(27,46)5)69-40-35(59)34(58)32(56)26(68-40)19-66-39(62)20-15-22(51)30(54)23(52)16-20/h7,15-16,24-29,31-38,40-41,50-61H,8-14,17-19H2,1-6H3,(H,63,64)/t24-,25-,26-,27-,28-,29-,31-,32-,33+,34+,35-,36-,37+,38+,40+,41+,45-,46-,47-,48-,49+/m1/s1 INCHIAUX=WOFIAQZRXDTWHM-INVVPUETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640641 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640641 SCANS=1 831.380127 27920.669922 831.398071 8730.919922 993.432251 60437.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013640642 PEPMASS=993.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]-28-O-[b-D-glucopyranosyl]bartogenic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H70O21/c1-44(2)11-13-49(43(65)70-41-36(60)33(57)31(55)25(18-50)67-41)14-12-46(4)21(29(49)37(44)61)7-8-27-45(3)17-24(53)38(48(6,42(63)64)28(45)9-10-47(27,46)5)69-40-35(59)34(58)32(56)26(68-40)19-66-39(62)20-15-22(51)30(54)23(52)16-20/h7,15-16,24-29,31-38,40-41,50-61H,8-14,17-19H2,1-6H3,(H,63,64)/t24-,25-,26-,27-,28-,29-,31-,32-,33+,34+,35-,36-,37+,38+,40+,41+,45-,46-,47-,48-,49+/m1/s1 INCHIAUX=WOFIAQZRXDTWHM-INVVPUETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640642 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640642 SCANS=1 271.051788 0.1209 455.318512 0.0936 517.320312 0.0638 679.369507 0.1778 831.415771 1.0 841.450684 0.2752 993.471985 0.738 END IONS BEGIN IONS TITLE=CCMSLIB00013640643 PEPMASS=993.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]-28-O-[b-D-glucopyranosyl]barrinic_acid_20EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C(O)=O)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H70O21/c1-44(2)11-13-49(43(65)70-41-36(60)33(57)31(55)25(18-50)67-41)14-12-46(4)21(29(49)37(44)61)7-8-27-45(3)17-24(53)38(48(6,42(63)64)28(45)9-10-47(27,46)5)69-40-35(59)34(58)32(56)26(68-40)19-66-39(62)20-15-22(51)30(54)23(52)16-20/h7,15-16,24-29,31-38,40-41,50-61H,8-14,17-19H2,1-6H3,(H,63,64)/t24-,25-,26-,27-,28-,29-,31-,32-,33+,34+,35-,36-,37+,38+,40+,41+,45-,46-,47-,48+,49+/m1/s1 INCHIAUX=WOFIAQZRXDTWHM-HEBCFLMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640643 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640643 SCANS=1 831.380554 9736.467773 993.433655 238045.296875 993.499451 11379.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013640645 PEPMASS=993.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]-28-O-[b-D-glucopyranosyl]barrinic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C(O)=O)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H70O21/c1-44(2)11-13-49(43(65)70-41-36(60)33(57)31(55)25(18-50)67-41)14-12-46(4)21(29(49)37(44)61)7-8-27-45(3)17-24(53)38(48(6,42(63)64)28(45)9-10-47(27,46)5)69-40-35(59)34(58)32(56)26(68-40)19-66-39(62)20-15-22(51)30(54)23(52)16-20/h7,15-16,24-29,31-38,40-41,50-61H,8-14,17-19H2,1-6H3,(H,63,64)/t24-,25-,26-,27-,28-,29-,31-,32-,33+,34+,35-,36-,37+,38+,40+,41+,45-,46-,47-,48+,49+/m1/s1 INCHIAUX=WOFIAQZRXDTWHM-HEBCFLMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640645 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640645 SCANS=1 101.028 0.0541 271.052795 0.1061 679.396912 0.2464 831.410278 1.0 841.455872 0.198 993.433899 0.7579 END IONS BEGIN IONS TITLE=CCMSLIB00013640646 PEPMASS=517.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640646 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640646 SCANS=1 375.306671 13118.929688 393.317352 5635.839844 421.275635 7444.992188 435.29071 10743.349609 437.306976 524620.1875 437.352783 24996.939453 455.317444 306133.8125 455.359406 15256.360352 471.311768 16801.070312 499.307281 30770.800781 517.318054 426636.3125 517.368652 21468.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013640647 PEPMASS=517.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640647 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640647 SCANS=1 71.050301 6345.425781 137.097672 5364.575195 359.273743 6881.791016 375.305206 9068.448242 391.301239 16781.230469 393.316101 7114.575195 421.274231 14129.929688 435.289948 11435.089844 437.306122 508398.5 437.353271 26926.009766 441.299713 8597.200195 455.316833 199792.09375 455.359589 9695.196289 471.311127 15203.580078 499.30603 31053.300781 499.319672 6166.685059 517.316895 62547.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013640648 PEPMASS=517.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Barrinic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-SOTYDYGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640648 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640648 SCANS=1 71.0532 0.0752 137.100906 0.0514 391.318512 0.0927 421.282196 0.0676 437.323608 1.0 455.347412 0.2501 499.312103 0.0543 517.338928 0.0676 END IONS BEGIN IONS TITLE=CCMSLIB00013640649 PEPMASS=517.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29-,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-AOVBODNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640649 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640649 SCANS=1 437.306244 80386.34375 455.316772 74056.101562 517.317749 1877657.0 517.36615 100956.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013640650 PEPMASS=517.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29-,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-AOVBODNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640650 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640650 SCANS=1 375.30542 8984.176758 391.299896 9555.983398 393.315735 13988.509766 409.311432 8461.525391 421.273621 8969.148438 437.305573 234249.90625 437.318359 36648.578125 437.346832 11908.150391 441.299957 8723.293945 453.300934 11125.719727 455.316284 173731.203125 455.359314 8357.381836 471.311371 8481.661133 499.30542 18786.939453 517.316833 759802.875 517.366821 39052.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013640651 PEPMASS=517.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29-,30+/m1/s1 INCHIAUX=BBJQJXRZAZWPBL-AOVBODNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640651 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640651 SCANS=1 71.053703 0.0924 137.101105 0.0529 375.287415 0.0619 391.309906 0.1044 393.302307 0.1216 409.312286 0.0824 421.285004 0.0514 437.3284 1.0 441.309906 0.108 455.322693 0.5739 471.319397 0.0614 499.308014 0.0884 517.34082 0.8875 END IONS BEGIN IONS TITLE=CCMSLIB00013640652 PEPMASS=679.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2a,3b,19a-trihydroxyolean-12-ene-23,28-dioic_acid_28-O-b-Dglucopyranoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-DAFWWYQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640652 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640652 SCANS=1 471.313965 64932.890625 517.320129 38045.308594 517.336731 7750.798828 559.328125 5046.49707 679.372437 132964.40625 679.426941 6827.469238 680.381592 6962.23584 END IONS BEGIN IONS TITLE=CCMSLIB00013640653 PEPMASS=679.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2a,3b,19a-trihydroxyolean-12-ene-23,28-dioic_acid_28-O-b-Dglucopyranoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-DAFWWYQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640653 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640653 SCANS=1 437.308441 7046.543945 455.319794 18967.900391 471.314514 42125.03125 517.319885 58704.691406 559.328979 7372.815918 679.37207 72794.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013640654 PEPMASS=679.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2a,3b,19a-trihydroxyolean-12-ene-23,28-dioic_acid_28-O-b-Dglucopyranoside_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-DAFWWYQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640654 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640654 SCANS=1 71.034401 0.0606 89.026299 0.0825 101.043999 0.0909 357.260101 0.0521 373.299713 0.0894 375.288391 0.1121 391.302399 0.0666 393.325714 0.0724 409.31311 0.1946 425.30719 0.0744 437.33609 0.4413 455.342987 0.8406 471.337006 0.6644 499.315186 0.1722 517.346802 1.0 559.330078 0.1101 679.410583 0.4412 END IONS BEGIN IONS TITLE=CCMSLIB00013640655 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylrobural_A_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C=O)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)29(32)44)6-7-24-33(3)16-23(41)28(43)37(17-38,25(33)8-9-35(24,34)5)18-48-30(45)19-14-21(39)27(42)22(40)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=XOFUZOZEMMDSEE-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640655 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640655 SCANS=1 169.015167 17266.800781 669.330566 125666.0 669.38623 5384.000977 END IONS BEGIN IONS TITLE=CCMSLIB00013640656 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylrobural_A_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C=O)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)29(32)44)6-7-24-33(3)16-23(41)28(43)37(17-38,25(33)8-9-35(24,34)5)18-48-30(45)19-14-21(39)27(42)22(40)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=XOFUZOZEMMDSEE-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640656 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640656 SCANS=1 169.01474 41199.230469 169.022919 6232.47998 669.328247 52631.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013640657 PEPMASS=669.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylrobural_A_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C=O)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)29(32)44)6-7-24-33(3)16-23(41)28(43)37(17-38,25(33)8-9-35(24,34)5)18-48-30(45)19-14-21(39)27(42)22(40)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=XOFUZOZEMMDSEE-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640657 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640657 SCANS=1 125.028801 0.1153 169.040604 1.0 469.295105 0.0512 669.345703 0.1977 END IONS BEGIN IONS TITLE=CCMSLIB00013640658 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640658 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640658 SCANS=1 125.024323 46472.378906 169.014145 812377.3125 169.023132 46419.050781 169.044235 37918.679688 517.316711 245974.296875 517.362976 12580.780273 669.327942 978928.875 669.383728 50083.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013640659 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640659 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640659 SCANS=1 107.01355 11869.980469 125.024193 127644.5 125.032066 17339.599609 169.014191 1174330.0 169.032715 57633.929688 169.044357 60793.410156 437.305511 16665.089844 517.316895 307618.8125 517.363831 16331.820312 669.327332 131396.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013640660 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=2-O-Galloylbartogenic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C(O)=O)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C5)[H])[H] INCHI=InChI=1S/C37H50O11/c1-32(2)11-13-37(31(46)47)14-12-34(4)19(25(37)28(32)42)7-8-23-33(3)17-22(48-29(43)18-15-20(38)26(40)21(39)16-18)27(41)36(6,30(44)45)24(33)9-10-35(23,34)5/h7,15-16,22-25,27-28,38-42H,8-14,17H2,1-6H3,(H,44,45)(H,46,47)/t22-,23-,24-,25-,27+,28+,33-,34-,35-,36-,37+/m1/s1 INCHIAUX=ZNOYOOJBTURUEC-HENZNTMNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640660 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640660 SCANS=1 125.0345 0.2994 169.030594 1.0 517.339294 0.2044 END IONS BEGIN IONS TITLE=CCMSLIB00013640661 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640661 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640661 SCANS=1 169.013916 5286.609863 669.327026 20145.199219 669.346191 5311.013184 831.38031 84792.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013640662 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640662 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640662 SCANS=1 169.013809 11497.849609 669.329346 32454.009766 831.382507 45806.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013640663 PEPMASS=831.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylbartogenic_acid_28-O-b-D-glucopyranosyl_ester_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H60O16/c1-38(2)11-13-43(37(56)59-35-31(51)30(50)29(49)24(18-44)57-35)14-12-40(4)20(27(43)32(38)52)7-8-25-39(3)17-23(47)33(42(6,36(54)55)26(39)9-10-41(25,40)5)58-34(53)19-15-21(45)28(48)22(46)16-19/h7,15-16,23-27,29-33,35,44-52H,8-14,17-18H2,1-6H3,(H,54,55)/t23-,24-,25-,26-,27-,29-,30+,31-,32+,33+,35+,39-,40-,41-,42-,43+/m1/s1 INCHIAUX=PRAANQLEBLFVQZ-YYXZGDKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640663 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640663 SCANS=1 125.023903 0.0605 169.028702 0.8165 669.360718 1.0 831.418091 0.3871 END IONS BEGIN IONS TITLE=CCMSLIB00013640664 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640664 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640664 SCANS=1 655.349182 1995350.0 655.386108 100495.898438 655.404785 101008.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013640665 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640665 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640665 SCANS=1 124.016518 27741.390625 168.005936 22539.119141 169.014053 18649.640625 655.348816 1368561.0 655.386169 96708.6875 655.404358 81996.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013640666 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylarjungenin_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640666 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640666 SCANS=1 124.026802 0.1027 168.019501 0.0804 169.026398 0.0696 655.363708 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640667 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IX_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640667 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640667 SCANS=1 755.40094 21213.119141 799.391296 12442.230469 817.402893 929780.375 817.443298 69978.242188 817.463745 55761.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013640668 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IX_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640668 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640668 SCANS=1 169.014496 15117.769531 755.401794 65652.453125 773.409607 15539.459961 799.391541 42188.609375 817.40271 1028874.0 817.439148 63525.480469 817.463867 52859.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013640669 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IX_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640669 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640669 SCANS=1 169.025803 0.0725 755.431396 0.2635 799.419373 0.0999 817.433594 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640670 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640670 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640670 SCANS=1 755.403564 28215.519531 799.393494 18893.109375 817.405151 1257787.0 817.445801 80939.492188 817.466125 65920.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013640671 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640671 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640671 SCANS=1 169.015289 25340.509766 313.057922 15447.139648 755.402161 108271.703125 773.411621 18415.259766 799.391602 52725.5 817.403442 1384806.0 817.440063 97321.9375 817.464172 71686.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013640672 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_X_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@@H]6O[C@H](COC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(54)55)14-12-41(5)21(28(43)33(38)52)7-8-27-39(3)17-24(47)34(40(4,19-44)26(39)9-10-42(27,41)6)58-36-32(51)31(50)30(49)25(57-36)18-56-35(53)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-52H,8-14,17-19H2,1-6H3,(H,54,55)/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=LTDOLKHSEFEBMO-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640672 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640672 SCANS=1 169.028107 0.0705 755.429321 0.2595 773.443726 0.0504 799.422913 0.0933 817.592102 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640673 PEPMASS=503.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Arjungenin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=IFIQVSCCFRXSJV-NWCCWSSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640673 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640673 SCANS=1 379.304016 6961.286133 391.302368 6070.479004 393.319061 6365.908203 403.302856 23311.419922 409.31366 91901.046875 421.313934 48495.449219 425.308899 5863.518066 441.340332 112932.601562 453.303436 66467.210938 457.334686 26771.890625 485.330383 41738.058594 485.346436 8607.083984 503.341064 314303.59375 503.389526 17119.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013640674 PEPMASS=503.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Arjungenin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=IFIQVSCCFRXSJV-NWCCWSSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640674 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640674 SCANS=1 363.298615 0.0511 377.274597 0.0616 379.326904 0.1649 391.322113 0.14 393.325897 0.1453 403.324799 0.1712 409.311798 1.0 421.333313 0.422 425.315887 0.069 441.3508 0.304 453.344391 0.453 457.357208 0.2241 485.3479 0.1068 503.343811 0.213 END IONS BEGIN IONS TITLE=CCMSLIB00013640675 PEPMASS=503.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Arjungenin_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=IFIQVSCCFRXSJV-NWCCWSSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640675 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640675 SCANS=1 73.029472 8857.855469 363.270142 17668.980469 377.249908 5735.395996 377.286194 10366.879883 379.302155 42241.71875 379.314758 6847.183105 391.302032 24846.740234 393.281097 5360.919922 393.31723 14349.219727 403.301727 10344.969727 407.296265 7371.040039 409.312988 64165.640625 409.32608 11734.830078 421.312561 24079.689453 453.302063 18576.460938 457.333954 29913.720703 457.349152 6240.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013640676 PEPMASS=655.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640676 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640676 SCANS=1 593.34668 10657.44043 655.348572 672523.0 655.404541 37064.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013640677 PEPMASS=655.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640677 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640677 SCANS=1 593.350647 28666.039062 611.359741 21189.380859 637.337891 11870.459961 637.348022 5130.870117 655.351379 449669.09375 655.401306 24228.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013640678 PEPMASS=655.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-O-Galloylarjunic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34+,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-CLYVWJNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640678 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640678 SCANS=1 124.027702 0.094 593.372681 0.256 611.38623 0.1798 655.496704 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640679 PEPMASS=679.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640679 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640679 SCANS=1 437.306396 23202.960938 455.316711 62879.699219 517.31781 491722.1875 517.360596 24218.210938 559.328125 51821.320312 679.371216 1936076.0 679.408142 103130.296875 679.427673 96550.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013640680 PEPMASS=679.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640680 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640680 SCANS=1 89.02433 13706.480469 101.024391 9660.582031 375.305176 13918.030273 393.316711 17217.390625 437.306244 82843.09375 455.316833 223724.796875 455.358826 10833.849609 471.311737 12602.820312 473.326965 10397.040039 499.306091 47973.199219 499.320587 10112.94043 517.317322 733959.625 517.367737 35731.5 559.327881 93717.84375 679.370239 936814.875 679.404785 53296.25 679.42627 45503.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013640681 PEPMASS=679.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Bartogenic_acid_28-O-b-D-glucopyranosyl_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 INCHIAUX=NZNHJGNBLPBNLU-OIXUNAFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640681 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640681 SCANS=1 71.028702 0.0571 89.032898 0.1205 101.050301 0.0727 375.299896 0.0927 393.31781 0.102 409.332489 0.0751 437.326111 0.5014 455.317291 0.7802 471.33429 0.0675 473.354889 0.0502 499.329407 0.1216 517.501892 1.0 559.353394 0.1507 679.395874 0.5677 END IONS BEGIN IONS TITLE=CCMSLIB00013640682 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_I_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640682 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640682 SCANS=1 593.380981 0.0926 655.505005 1.0 817.430908 0.2201 END IONS BEGIN IONS TITLE=CCMSLIB00013640683 PEPMASS=817.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_II_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640683 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640683 SCANS=1 655.348328 81688.5 817.4021 1427809.0 817.442688 89792.382812 817.463745 69731.867188 END IONS BEGIN IONS TITLE=CCMSLIB00013640684 PEPMASS=817.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_II_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640684 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640684 SCANS=1 124.016365 18076.429688 151.003723 8685.195312 168.006271 13104.259766 169.013824 10441.929688 593.348572 12699.919922 611.359863 11390.0 655.34906 163050.796875 655.402954 8264.790039 697.360291 9408.831055 817.401978 841546.375 817.463989 47045.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013640685 PEPMASS=817.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_II_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640685 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640685 SCANS=1 124.0298 0.1217 168.021301 0.0744 169.0289 0.0614 593.365784 0.0642 611.388 0.0722 655.373596 0.587 817.802307 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640686 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640686 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640686 SCANS=1 655.3479 61782.640625 817.401917 1424325.0 817.438599 95880.273438 817.463074 71308.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013640687 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640687 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640687 SCANS=1 124.015938 16640.859375 169.013367 13433.759766 593.347534 16602.800781 611.357422 17750.880859 655.349365 213045.203125 697.358826 11094.580078 817.402832 1241867.0 817.443909 95078.429688 817.461853 73758.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013640688 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_III_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 INCHIAUX=YEVBCZUKBWBKQX-PTIGYBAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640688 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640688 SCANS=1 593.371399 0.0509 655.468506 0.5136 817.456421 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640692 PEPMASS=501.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640692 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640692 SCANS=1 73.029175 10921.910156 307.242096 6248.936035 375.305084 11999.110352 379.300629 16930.189453 385.289917 9085.856445 386.260742 5780.394043 387.268829 16998.759766 391.300049 9380.15625 393.315857 35042.601562 401.28476 7357.797852 403.299866 96556.25 403.313599 17024.419922 405.278168 7229.499023 409.310608 25394.910156 411.326447 8049.559082 419.295929 12913.969727 421.310669 233332.296875 421.349945 11706.80957 439.321167 64116.089844 453.300201 7163.597168 455.316193 54091.480469 455.330109 12196.150391 483.309113 10469.540039 501.321655 600258.625 501.37146 31355.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013640693 PEPMASS=501.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640693 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640693 SCANS=1 73.029739 19631.390625 111.045288 5635.0 291.213318 6903.287109 347.275269 5416.061035 363.26947 12670.80957 363.306122 8105.72998 375.305664 5263.931152 377.285706 14334.450195 379.302032 18886.019531 385.291718 7758.348145 386.26297 12235.490234 387.270203 18038.619141 389.248779 7706.217773 391.301483 20600.789062 393.317139 54948.050781 401.286133 6664.206055 403.301575 62694.339844 403.315399 11173.299805 405.280792 8912.580078 409.312012 27213.890625 409.326508 5775.876953 411.328064 5404.587891 419.296143 15063.299805 421.312378 149741.40625 421.326324 23592.0 421.354156 7064.439941 437.307068 12173.320312 439.323059 17916.0 455.317657 66646.398438 483.311768 5859.133789 501.323761 53725.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013640694 PEPMASS=501.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640694 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640694 SCANS=1 71.027702 0.1199 73.039299 0.5346 83.053001 0.1968 111.049202 0.1984 123.085297 0.0852 225.170807 0.0522 289.203186 0.092 291.219513 0.129 307.221985 0.1245 333.257996 0.059 343.224915 0.0701 345.235992 0.0607 347.277588 0.2916 359.265198 0.1208 361.269196 0.1906 363.295288 0.5818 369.264709 0.0837 371.237488 0.089 373.27121 0.0873 375.285889 0.1238 377.28891 0.9363 379.313202 0.1049 381.296906 0.073 385.282104 0.1731 386.261688 0.1891 387.251709 0.4001 389.275604 0.3082 391.326294 0.4713 393.326294 1.0 401.29361 0.0844 403.311798 0.8182 405.27771 0.0824 407.305115 0.0705 409.333008 0.3761 419.281891 0.2197 421.304199 0.9201 425.304291 0.0544 437.332214 0.4947 439.303101 0.0799 455.361786 0.8237 END IONS BEGIN IONS TITLE=CCMSLIB00013640696 PEPMASS=653.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,19-Dihydroxy-23-oxo-3-[(3,4,5-trihydroxybenzoyl)oxy]olean-12-en-28-oic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H50O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,18,23-26,28-29,39-43H,8-14,17H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=RUNVSEADKFBSKC-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640696 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640696 SCANS=1 124.017021 90017.21875 168.006943 103971.398438 169.01445 53071.960938 653.335815 2396162.0 653.390076 150992.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640697 PEPMASS=653.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,19-Dihydroxy-23-oxo-3-[(3,4,5-trihydroxybenzoyl)oxy]olean-12-en-28-oic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](C=O)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H50O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,18,23-26,28-29,39-43H,8-14,17H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=RUNVSEADKFBSKC-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640697 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640697 SCANS=1 124.028099 0.2346 168.019897 0.175 169.026306 0.0911 653.410583 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640698 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640698 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640698 SCANS=1 755.400696 13800.5 817.401062 611616.125 817.460815 34236.960938 979.454895 1350727.0 979.508667 109341.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013640699 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640699 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640699 SCANS=1 755.40155 32011.75 799.391052 20779.710938 817.402954 1322094.0 817.442322 92178.65625 817.463318 71033.4375 979.45575 801687.0 979.521179 47610.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013640701 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Lyoniresinol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@H]1[C@H](C=2C(C[C@H]1CO)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3 INCHI=InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 INCHIAUX=ZDVZKBOFCHOPLM-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640701 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640701 SCANS=1 124.016335 11115.450195 137.024857 7322.227051 138.032318 5784.606934 139.040146 29572.650391 152.047668 6484.526855 153.055496 5057.923828 189.05571 6997.378906 205.050552 6340.221191 207.066406 5674.641113 221.081924 30133.050781 252.10054 5160.081055 301.071503 6414.862793 313.071381 17847.330078 326.080353 5686.313965 327.087189 26133.910156 329.066833 13012.959961 329.102661 17372.470703 341.103607 12465.200195 343.082031 17331.609375 343.118378 17490.189453 344.089996 72817.007812 358.105835 206260.796875 358.143707 10904.959961 359.1138 500948.5 359.156525 29213.359375 373.129303 427082.0 373.171936 22561.609375 374.100616 5744.108887 389.124329 147481.296875 389.16275 6602.591797 404.147339 43938.621094 419.170624 5217.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013640702 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Lyoniresinol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@H]1[C@H](C=2C(C[C@H]1CO)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3 INCHI=InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 INCHIAUX=ZDVZKBOFCHOPLM-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640702 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640702 SCANS=1 301.088287 0.055 313.087708 0.2242 327.105499 0.2126 329.104889 0.1566 343.101501 0.1409 344.107391 0.358 358.873413 1.0 373.146912 0.1691 END IONS BEGIN IONS TITLE=CCMSLIB00013640703 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Lyoniresinol_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@H]1[C@H](C=2C(C[C@H]1CO)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3 INCHI=InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 INCHIAUX=ZDVZKBOFCHOPLM-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640703 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640703 SCANS=1 109.029678 5506.654785 123.009285 6121.020996 124.016579 21824.25 137.024536 8257.001953 138.032227 6579.273926 139.04007 16628.570312 161.024475 5383.469238 173.024536 5978.882812 174.032669 15568.0 175.040131 15816.120117 205.050873 5270.025879 206.058258 11262.129883 207.066315 5645.958008 225.05603 7309.347168 252.042755 5885.823242 253.051056 11567.490234 254.057755 5020.162109 255.066132 12320.200195 267.067078 5392.333008 269.044952 8274.392578 271.060486 5713.23584 273.076996 7362.345215 279.029999 6074.441895 280.038361 19308.240234 281.045654 45020.28125 281.057983 5475.169922 283.061646 14752.419922 284.069153 6617.608887 285.076904 13776.610352 286.049438 5046.538086 293.046539 8685.767578 294.054169 5582.339844 295.061646 10111.519531 297.04068 24317.179688 298.048492 57184.640625 298.059509 8005.458984 300.06427 10158.530273 301.071838 30498.259766 301.084351 5319.46582 311.056 20778.080078 312.064148 30193.320312 312.075684 5957.381836 313.07196 96167.851562 313.083649 14519.480469 315.087799 11927.889648 325.071899 9987.249023 326.079834 21057.179688 327.087708 73869.15625 327.099121 12836.929688 328.059021 16282.469727 329.066772 62774.351562 329.103271 9161.115234 341.103271 5926.007812 343.082672 52277.769531 343.096405 6962.60791 344.090118 47109.460938 344.103241 7579.862793 358.105988 89767.210938 358.117706 11019.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013640707 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640707 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640707 SCANS=1 755.403442 15168.320312 817.405334 560857.625 817.465576 32894.101562 979.458984 1277522.0 979.51178 103405.5 END IONS BEGIN IONS TITLE=CCMSLIB00013640708 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_IV_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46-,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-RUQQTDRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640708 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640708 SCANS=1 755.403015 22420.429688 799.392273 13216.980469 817.403931 1127135.0 817.440369 67382.90625 817.465515 57219.570312 979.457092 687672.375 979.522461 36127.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640711 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VII_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](COC(=O)C7=CC(O)=C(O)C(O)=C7)(C)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=ABGZLUPZDXEGLQ-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640711 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640711 SCANS=1 655.349304 211813.203125 655.399475 9799.878906 817.402405 9643.426758 END IONS BEGIN IONS TITLE=CCMSLIB00013640713 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640713 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640713 SCANS=1 169.013733 7598.711914 593.346252 6099.893066 637.336853 10999.370117 655.348389 25123.519531 817.401001 467398.40625 817.460632 24757.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013640714 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640714 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640714 SCANS=1 124.016632 6421.527832 169.014435 18053.710938 593.347534 15206.469727 637.33606 33432.121094 655.347107 47072.699219 817.400208 377673.6875 817.45636 18250.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640715 PEPMASS=817.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_VIII_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](CO)(C)[C@@H](O)[C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(56-35(54)20-15-22(46)29(48)23(47)16-20)33(52)40(4,19-45)26(39)9-10-42(27,41)6/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1 INCHIAUX=SGEWETJMEJPXPV-KZKCKBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640715 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640715 SCANS=1 124.027 0.0573 169.025894 0.2047 593.371094 0.1923 637.362305 0.2408 655.372314 0.4271 817.52832 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640716 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640716 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640716 SCANS=1 755.398499 16590.199219 817.401062 691728.0 817.461548 34425.171875 979.45343 1648305.0 979.508362 94924.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013640717 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640717 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640717 SCANS=1 755.399414 41882.21875 799.388245 24091.150391 817.400269 1668100.0 817.442078 109860.898438 817.460754 90878.632812 979.452148 1015041.0 979.494019 73923.273438 979.517822 59428.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013640718 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercotriterpenoside_XI_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@@H](O[C@@H]7O[C@H](COC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C49H72O20/c1-44(2)11-13-49(43(64)69-42-37(61)34(58)32(56)26(18-50)66-42)14-12-47(5)22(30(49)38(44)62)7-8-29-45(3)17-25(54)39(46(4,20-51)28(45)9-10-48(29,47)6)68-41-36(60)35(59)33(57)27(67-41)19-65-40(63)21-15-23(52)31(55)24(53)16-21/h7,15-16,25-30,32-39,41-42,50-62H,8-14,17-20H2,1-6H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36-,37-,38+,39+,41+,42+,45+,46+,47-,48-,49+/m1/s1 INCHIAUX=XNNLCWMUBBCUSW-MMNHHUCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640718 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640718 SCANS=1 755.430603 0.0546 817.700684 1.0 979.487 0.1273 END IONS BEGIN IONS TITLE=CCMSLIB00013640720 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=24-O-Galloylsericic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640720 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640720 SCANS=1 124.016998 9272.331055 168.006882 9866.798828 169.015106 9953.172852 611.360779 11180.719727 655.351624 477642.8125 655.40686 23259.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013640721 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=24-O-Galloylsericic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](COC(=O)C6=CC(O)=C(O)C(O)=C6)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)29(32)43)7-8-25-33(3)17-23(40)28(42)34(4,24(33)9-10-36(25,35)6)18-47-30(44)19-15-21(38)27(41)22(39)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=PZEVSTFQTXHHJE-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640721 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640721 SCANS=1 124.027802 0.1266 151.018097 0.0553 168.021103 0.0874 169.026794 0.0912 593.356689 0.0601 609.342773 0.175 655.376221 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640723 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylsericic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640723 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640723 SCANS=1 124.016197 63807.378906 151.003357 22489.630859 168.006119 78929.90625 169.013748 24726.539062 655.348083 2124351.0 655.385071 91554.65625 655.403259 116720.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640724 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylsericic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@](CO)(C)[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H] INCHI=InChI=1S/C37H52O10/c1-32(2)11-13-37(31(45)46)14-12-35(5)20(26(37)28(32)43)7-8-25-33(3)17-23(41)29(34(4,18-38)24(33)9-10-36(25,35)6)47-30(44)19-15-21(39)27(42)22(40)16-19/h7,15-16,23-26,28-29,38-43H,8-14,17-18H2,1-6H3,(H,45,46)/t23-,24-,25-,26-,28+,29+,33+,34-,35-,36-,37+/m1/s1 INCHIAUX=INHFDEVNVPKZNG-QQSADECVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640724 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640724 SCANS=1 123.019897 0.0601 124.026604 0.2398 151.015106 0.0823 168.019302 0.2089 169.025696 0.084 655.580017 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640725 PEPMASS=533.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640725 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640725 SCANS=1 441.301056 18414.099609 453.301086 118823.296875 471.31189 173311.296875 485.291321 931754.625 485.322754 61308.710938 485.340088 53998.339844 533.311829 26192.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013640726 PEPMASS=533.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640726 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640726 SCANS=1 407.296478 7330.371094 409.312195 7025.00293 423.291016 13493.929688 439.284149 10441.269531 441.301971 61907.070312 453.302185 122265.101562 467.281128 24289.109375 469.297058 8559.998047 471.312622 128878.101562 485.292206 702325.875 485.341461 35910.050781 486.310059 6865.944824 END IONS BEGIN IONS TITLE=CCMSLIB00013640727 PEPMASS=533.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=23-Hydroxybartogenic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@@]12[C@]([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C1)(CC[C@]3(C)[C@@]2(CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@]4([C@H](O)C(C)(C)CC5)[H])[H])[H] INCHI=InChI=1S/C30H46O8/c1-25(2)10-12-29(23(35)36)13-11-27(4)16(20(29)22(25)34)6-7-18-26(3)14-17(32)21(33)30(15-31,24(37)38)19(26)8-9-28(18,27)5/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30-/m1/s1 INCHIAUX=LIPFTKDQTRBBSO-QLMNLYPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640727 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640727 SCANS=1 379.285187 0.0559 407.278107 0.0688 423.301208 0.1436 439.293396 0.0694 441.319794 0.2985 453.321198 0.3316 467.299408 0.1819 471.336395 0.1955 485.313599 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640728 PEPMASS=695.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640728 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640728 SCANS=1 89.024445 6734.287109 101.02449 5152.583984 423.290863 11345.120117 453.300476 6643.830078 467.280182 8589.144531 471.311981 128946.398438 485.291565 413160.09375 485.305511 53912.019531 485.333069 20581.689453 527.301758 57606.808594 533.312683 7051.719238 587.322571 6711.298828 647.344177 160567.59375 647.393127 7065.803223 695.365356 61173.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013640729 PEPMASS=695.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI)_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640729 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640729 SCANS=1 423.313812 0.1289 467.307098 0.0755 471.323792 0.2877 485.312408 1.0 527.333801 0.1645 647.358521 0.1026 END IONS BEGIN IONS TITLE=CCMSLIB00013640730 PEPMASS=695.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Olean-12-ene-23,28-dioic_acid,2,3,19,24-tetrahydroxy-,28-B-D-glucopyranosyl_ester,(2a,3b,4b,19a)-(9CI)_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@](C(O)=O)(CO)[C@@H](O)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C36H56O13/c1-31(2)10-12-35(30(47)49-28-25(42)24(41)23(40)19(15-37)48-28)13-11-33(4)17(22(35)27(31)44)6-7-20-32(3)14-18(39)26(43)36(16-38,29(45)46)21(32)8-9-34(20,33)5/h6,18-28,37-44H,7-16H2,1-5H3,(H,45,46)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35+,36-/m1/s1 INCHIAUX=CZBHRUAJNIBZGZ-BKKGKJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640730 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640730 SCANS=1 71.013817 5692.98877 89.024513 6568.484863 373.29071 10535.200195 379.301483 10231.509766 391.300873 6771.772949 409.311615 13418.799805 423.290894 84273.40625 423.30368 13796.019531 439.285736 9748.939453 441.301544 14998.620117 453.301483 14753.879883 467.280792 34682.101562 467.316376 5479.121094 471.312195 78857.15625 485.291809 187697.0 485.333221 7829.931152 527.302307 39077.71875 647.344788 5859.918945 END IONS BEGIN IONS TITLE=CCMSLIB00013640731 PEPMASS=501.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640731 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640731 SCANS=1 73.029716 8074.13916 307.244049 6368.085938 375.307587 10847.44043 379.301483 11429.019531 385.292175 6404.694824 386.263306 6212.824219 387.270996 12101.169922 391.302826 7519.332031 393.317688 30551.019531 393.333313 5283.566895 401.28772 7794.575195 403.30249 73945.398438 403.317108 13332.360352 405.281342 5794.78418 409.314148 20376.730469 411.329254 6220.920898 419.296326 9267.769531 421.313446 178133.0 421.327026 26177.320312 421.353973 7600.439941 439.324005 66720.6875 455.318848 43452.019531 483.314056 6985.332031 501.325012 472329.8125 501.373138 23045.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013640732 PEPMASS=501.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640732 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640732 SCANS=1 71.032303 0.0618 73.0326 0.081 363.294006 0.1324 377.292694 0.1044 379.306305 0.1664 385.282715 0.0723 386.268005 0.0902 387.276611 0.1389 389.248901 0.054 391.30899 0.1466 393.326813 0.3329 403.304108 0.417 409.319702 0.1582 419.307495 0.1045 421.332489 1.0 437.313812 0.0968 439.308411 0.1577 455.341095 0.5414 457.303314 0.051 483.338104 0.3074 501.317108 0.5104 END IONS BEGIN IONS TITLE=CCMSLIB00013640733 PEPMASS=501.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=(2a,3b,4b,19a)-2,3,19-Trihydroxy-23-oxoolean-12-en-28-oic_acid_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)[C@H]4O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@](C=O)(C)[C@@H](O)[C@H](O)C5)[H])[H] INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,16,18-23,32-34H,8-15H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=WZKVPNHDJRBQDS-GOVAGAJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640733 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640733 SCANS=1 73.029823 10203.509766 83.050331 5145.601074 347.273865 5518.230957 363.269379 8585.008789 377.284149 12468.110352 379.300659 7028.384766 387.269318 6346.640137 389.247986 8010.775879 391.301788 9571.78125 393.316498 17271.650391 403.300201 14843.0 409.311859 8889.709961 421.311401 18956.080078 437.305573 14996.469727 455.316986 20706.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013640734 PEPMASS=847.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Triterpene_845_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(C)CC[C@]5(C(OC6OC(CO)C(O)C(O)C6O)=O)[C@@]4([H])[C@H](O)C(C)(C)CC5)[C@@]1(COC(C7=CC(O)=C(O)C(O)=C7)=O)C(O)=O INCHI=InChI=1S/C43H60O17/c1-38(2)10-12-42(37(57)60-35-31(51)30(50)29(49)24(17-44)59-35)13-11-40(4)20(27(42)33(38)53)6-7-25-39(3)16-23(47)32(52)43(36(55)56,26(39)8-9-41(25,40)5)18-58-34(54)19-14-21(45)28(48)22(46)15-19/h6,14-15,23-27,29-33,35,44-53H,7-13,16-18H2,1-5H3,(H,55,56)/t23-,24?,25?,26?,27-,29?,30?,31?,32+,33+,35?,39-,40-,41-,42+,43?/m1/s1 INCHIAUX=QOVAKRYDPJURNM-LKWDGPEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640734 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640734 SCANS=1 125.02462 68818.15625 169.014725 1417080.0 169.032898 83285.34375 169.044739 73329.6875 695.365662 266033.0 847.376892 429920.5 847.436584 20912.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013640735 PEPMASS=847.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Triterpene_845_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(C)CC[C@]5(C(OC6OC(CO)C(O)C(O)C6O)=O)[C@@]4([H])[C@H](O)C(C)(C)CC5)[C@@]1(COC(C7=CC(O)=C(O)C(O)=C7)=O)C(O)=O INCHI=InChI=1S/C43H60O17/c1-38(2)10-12-42(37(57)60-35-31(51)30(50)29(49)24(17-44)59-35)13-11-40(4)20(27(42)33(38)53)6-7-25-39(3)16-23(47)32(52)43(36(55)56,26(39)8-9-41(25,40)5)18-58-34(54)19-14-21(45)28(48)22(46)15-19/h6,14-15,23-27,29-33,35,44-53H,7-13,16-18H2,1-5H3,(H,55,56)/t23-,24?,25?,26?,27-,29?,30?,31?,32+,33+,35?,39-,40-,41-,42+,43?/m1/s1 INCHIAUX=QOVAKRYDPJURNM-LKWDGPEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640735 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640735 SCANS=1 125.024406 113135.703125 169.014526 1417233.0 169.032928 64451.199219 169.044678 74826.5625 485.290802 28456.490234 695.365295 264929.1875 847.374329 26034.880859 847.387268 13906.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013640736 PEPMASS=847.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Triterpene_845_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(C)CC[C@]5(C(OC6OC(CO)C(O)C(O)C6O)=O)[C@@]4([H])[C@H](O)C(C)(C)CC5)[C@@]1(COC(C7=CC(O)=C(O)C(O)=C7)=O)C(O)=O INCHI=InChI=1S/C43H60O17/c1-38(2)10-12-42(37(57)60-35-31(51)30(50)29(49)24(17-44)59-35)13-11-40(4)20(27(42)33(38)53)6-7-25-39(3)16-23(47)32(52)43(36(55)56,26(39)8-9-41(25,40)5)18-58-34(54)19-14-21(45)28(48)22(46)15-19/h6,14-15,23-27,29-33,35,44-53H,7-13,16-18H2,1-5H3,(H,55,56)/t23-,24?,25?,26?,27-,29?,30?,31?,32+,33+,35?,39-,40-,41-,42+,43?/m1/s1 INCHIAUX=QOVAKRYDPJURNM-LKWDGPEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640736 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640736 SCANS=1 125.036003 0.1857 169.031403 1.0 485.317505 0.0603 695.393188 0.1413 END IONS BEGIN IONS TITLE=CCMSLIB00013640737 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylrobural_A_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@]1(C=O)[C@]2([C@@](C)([C@@]3([C@@](C)(CC2)[C@@]4(C)C(=CC3)[C@]5([C@@](C(O)=O)(CC4)CCC(C)(C)[C@H]5O)[H])[H])C[C@@H](O)[C@@H]1OC(=O)C6=CC(O)=C(O)C(O)=C6)[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)28(32)44)6-7-24-33(3)16-23(42)29(37(17-38,18-39)25(33)8-9-35(24,34)5)48-30(45)19-14-21(40)27(43)22(41)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=JHEFZHYENJILDM-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640737 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640737 SCANS=1 169.014297 31401.169922 169.023361 5016.665039 669.328003 234380.203125 669.380676 11809.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013640738 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylrobural_A_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@]1(C=O)[C@]2([C@@](C)([C@@]3([C@@](C)(CC2)[C@@]4(C)C(=CC3)[C@]5([C@@](C(O)=O)(CC4)CCC(C)(C)[C@H]5O)[H])[H])C[C@@H](O)[C@@H]1OC(=O)C6=CC(O)=C(O)C(O)=C6)[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)28(32)44)6-7-24-33(3)16-23(42)29(37(17-38,18-39)25(33)8-9-35(24,34)5)48-30(45)19-14-21(40)27(43)22(41)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=JHEFZHYENJILDM-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640738 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640738 SCANS=1 169.014526 69298.203125 169.023422 9609.939453 669.328979 98325.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013640739 PEPMASS=669.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=3-O-Galloylrobural_A_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(O)[C@@]1(C=O)[C@]2([C@@](C)([C@@]3([C@@](C)(CC2)[C@@]4(C)C(=CC3)[C@]5([C@@](C(O)=O)(CC4)CCC(C)(C)[C@H]5O)[H])[H])C[C@@H](O)[C@@H]1OC(=O)C6=CC(O)=C(O)C(O)=C6)[H] INCHI=InChI=1S/C37H50O11/c1-32(2)10-12-36(31(46)47)13-11-34(4)20(26(36)28(32)44)6-7-24-33(3)16-23(42)29(37(17-38,18-39)25(33)8-9-35(24,34)5)48-30(45)19-14-21(40)27(43)22(41)15-19/h6,14-15,17,23-26,28-29,39-44H,7-13,16,18H2,1-5H3,(H,46,47)/t23-,24-,25-,26-,28+,29+,33-,34-,35-,36+,37+/m1/s1 INCHIAUX=JHEFZHYENJILDM-LWIHSAHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640739 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640739 SCANS=1 125.028297 0.1573 169.0271 1.0 469.303497 0.0506 669.351013 0.2286 END IONS BEGIN IONS TITLE=CCMSLIB00013640740 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor1_(P-WL-1)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H]2O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)26(45-28(41)14-9-17(32)23(37)18(33)10-14)24(38)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26-,29+/m0/s1 INCHIAUX=RKOLIGNAOBMDAY-KPQZHNCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640740 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640740 SCANS=1 89.024223 24581.279297 101.024101 15346.910156 125.024185 22348.050781 169.014191 159084.40625 169.02272 20854.470703 211.02504 20314.210938 271.046143 100420.398438 271.057098 17358.330078 313.056946 23794.25 331.067291 16263.620117 335.171478 60009.589844 469.172729 101648.101562 483.079193 36919.878906 487.183563 989117.3125 487.214539 67493.21875 487.232788 58257.828125 621.183594 28505.490234 639.195496 1529954.0 639.231445 100366.0 639.250305 93389.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013640741 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor1_(P-WL-1)_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H]2O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)26(45-28(41)14-9-17(32)23(37)18(33)10-14)24(38)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26-,29+/m0/s1 INCHIAUX=RKOLIGNAOBMDAY-KPQZHNCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640741 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640741 SCANS=1 71.013222 49395.390625 85.028938 11195.910156 89.023895 115808.296875 89.030609 13650.849609 101.023911 75529.867188 113.023773 63780.488281 119.03434 59124.828125 123.008118 35158.339844 124.016014 56781.640625 125.023811 110646.898438 125.03125 12750.879883 151.002991 49221.371094 155.106583 9525.311523 166.997894 12012.400391 168.005798 45182.828125 169.013824 583050.6875 169.022369 50891.140625 169.043991 28898.789062 173.117767 30261.550781 193.014267 15349.599609 211.024368 105400.101562 211.033905 12809.669922 237.039612 11950.349609 241.034805 21270.839844 271.045593 334534.59375 271.056 38626.941406 271.083069 15659.040039 295.045502 15473.259766 313.05603 77492.460938 313.068115 11383.849609 317.160309 16917.490234 331.066681 20236.839844 335.170959 192407.0 335.182556 27130.169922 335.208099 9611.786133 423.05777 10808.389648 451.161011 21417.589844 465.067413 10293.849609 469.171631 182980.90625 469.185791 28890.660156 483.078125 22180.580078 487.182465 983791.5 487.212769 45172.269531 487.231995 51991.679688 621.182556 38375.980469 639.193787 338478.40625 639.248108 17624.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013640742 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor1_(P-WL-1)_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H]2O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)26(45-28(41)14-9-17(32)23(37)18(33)10-14)24(38)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26-,29+/m0/s1 INCHIAUX=RKOLIGNAOBMDAY-KPQZHNCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640742 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640742 SCANS=1 71.028702 0.1236 89.033302 0.2373 101.033798 0.1533 113.027397 0.1176 119.047203 0.0865 123.018303 0.1433 124.026299 0.2323 125.033997 0.3867 151.017899 0.1279 168.017807 0.1132 169.026901 1.0 173.132996 0.0596 211.037506 0.2521 271.059601 0.3207 313.071503 0.0707 335.187012 0.1048 469.191986 0.1027 487.203308 0.1969 END IONS BEGIN IONS TITLE=CCMSLIB00013640743 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2)_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640743 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640743 SCANS=1 169.013611 3657.167969 271.045166 2682.621094 335.169983 2529.698975 487.181488 24834.009766 639.19281 42474.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013640744 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2)_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640744 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640744 SCANS=1 89.023262 2676.679932 125.023224 4131.708984 169.013657 14304.80957 271.04541 5770.141113 335.17038 3714.679932 469.170044 3594.452881 487.181152 21160.609375 639.193604 7876.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640745 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Whiskylactone_precursor2_(P-WL-2)_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(O)C(O)=CC(C(OC[C@H]2O[C@@H](O[C@](CCCC)([H])[C@@H](C)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]2OC(C3=CC(O)=C(O)C(O)=C3)=O)=O)=C1 INCHI=InChI=1S/C29H36O16/c1-3-4-5-19(12(2)6-21(34)35)43-29-25(39)24(38)26(45-28(41)14-9-17(32)23(37)18(33)10-14)20(44-29)11-42-27(40)13-7-15(30)22(36)16(31)8-13/h7-10,12,19-20,24-26,29-33,36-39H,3-6,11H2,1-2H3,(H,34,35)/t12-,19-,20+,24+,25+,26+,29+/m0/s1 INCHIAUX=DTBSXYJVHQBGMB-BEDGZJSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640745 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640745 SCANS=1 71.012901 0.0901 89.026299 0.1589 101.024002 0.0806 113.023697 0.0798 123.008202 0.0635 124.019501 0.1638 125.027603 0.2956 151.006699 0.1051 168.009995 0.1276 169.029495 1.0 173.117905 0.0615 211.030502 0.1832 271.049988 0.2598 313.054993 0.1063 469.17981 0.0787 END IONS BEGIN IONS TITLE=CCMSLIB00013640746 PEPMASS=783.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pedunculagin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C=C6C(=O)OCC4O INCHI=InChI=1S/C34H24O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-5,15-16,29-30,36-48H,6H2 INCHIAUX=KHMBJGKOFANMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640746 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640746 SCANS=1 249.041016 5522.214844 275.020264 44826.140625 275.030579 7825.533203 300.999207 104275.296875 301.010803 16863.759766 481.062195 22818.640625 783.069763 162940.09375 783.124817 7859.059082 END IONS BEGIN IONS TITLE=CCMSLIB00013640747 PEPMASS=783.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pedunculagin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C=C6C(=O)OCC4O INCHI=InChI=1S/C34H24O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-5,15-16,29-30,36-48H,6H2 INCHIAUX=KHMBJGKOFANMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640747 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640747 SCANS=1 249.047302 0.0646 275.036285 0.5041 301.016113 1.0 481.07019 0.0555 783.107117 0.1343 END IONS BEGIN IONS TITLE=CCMSLIB00013640748 PEPMASS=783.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Pedunculagin_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C=C6C(=O)OCC4O INCHI=InChI=1S/C34H24O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-5,15-16,29-30,36-48H,6H2 INCHIAUX=KHMBJGKOFANMAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640748 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640748 SCANS=1 249.039917 8752.261719 257.010071 5551.466797 275.019684 52956.300781 275.031647 9709.132812 300.999115 96680.929688 301.010193 16974.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013640749 PEPMASS=807.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercusnin_A_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4OC(=O)C=5C=C6C(=O)OC(C6=C(O)C54)C(O)C(O)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC18 INCHI=InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2 INCHIAUX=PTEZCLBSJBUWFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640749 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640749 SCANS=1 202.99968 12319.25 275.021454 7494.562988 301.000793 66373.601562 301.013 12434.219727 301.059448 8148.998047 311.021301 11386.280273 355.011505 17153.210938 505.065369 53070.980469 807.072449 37902.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013640750 PEPMASS=807.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercusnin_A_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4OC(=O)C=5C=C6C(=O)OC(C6=C(O)C54)C(O)C(O)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC18 INCHI=InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2 INCHIAUX=PTEZCLBSJBUWFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640750 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640750 SCANS=1 203.015594 0.237 275.026001 0.1075 301.025604 1.0 311.036591 0.2372 355.028809 0.1403 505.026306 0.1261 END IONS BEGIN IONS TITLE=CCMSLIB00013640751 PEPMASS=807.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercusnin_A_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4OC(=O)C=5C=C6C(=O)OC(C6=C(O)C54)C(O)C(O)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC18 INCHI=InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2 INCHIAUX=PTEZCLBSJBUWFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640751 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640751 SCANS=1 202.998947 16965.960938 275.020111 9871.006836 300.999695 71477.21875 301.01178 12140.480469 311.020477 14884.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013640752 PEPMASS=539.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=GG-DMC_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640752 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640752 SCANS=1 123.00869 11399.379883 124.01664 30135.539062 125.02449 9614.282227 151.004211 14609.469727 168.006775 18606.730469 169.014679 67352.976562 169.023773 9415.473633 180.043289 6193.256836 183.03067 11332.070312 195.066437 9993.517578 211.024887 5691.0 225.041763 8073.73877 225.077957 9952.925781 241.035522 6608.166992 285.06189 15766.469727 297.06189 6368.958984 313.057556 65025.730469 313.069153 10951.070312 327.073029 12192.769531 509.131775 179301.90625 509.176666 8647.011719 521.131775 11169.799805 539.142029 60522.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013640753 PEPMASS=539.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=GG-DMC_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640753 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640753 SCANS=1 123.021797 0.3426 124.026901 0.6633 125.037201 0.3433 151.025299 0.2443 165.034195 0.0784 168.0186 0.2408 169.026398 1.0 180.056107 0.1718 183.042801 0.1329 192.047806 0.062 195.069107 0.2339 211.040298 0.0675 225.064697 0.1517 285.067688 0.0581 297.068298 0.1273 313.077209 0.4169 327.080811 0.0634 509.1604 0.2079 END IONS BEGIN IONS TITLE=CCMSLIB00013640754 PEPMASS=539.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=GG-DMC_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@H](O)[C@@]2([H])O[C@](C3=CC(OC)=C(O)C(OC)=C3)([H])[C@@](CO)([H])O[C@]2([H])O[C@@H]1COC(C4=CC(O)=C(O)C(O)=C4)=O INCHI=InChI=1S/C24H28O14/c1-33-13-5-9(6-14(34-2)18(13)29)21-15(7-25)36-24-22(38-21)20(31)19(30)16(37-24)8-35-23(32)10-3-11(26)17(28)12(27)4-10/h3-6,15-16,19-22,24-31H,7-8H2,1-2H3/t15-,16+,19+,20-,21-,22+,24+/m0/s1 INCHIAUX=VDTYJGFLKMCCTQ-HORQNVOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640754 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640754 SCANS=1 123.008888 39362.890625 124.016632 67276.65625 124.0242 7391.894043 125.024506 34454.730469 151.003998 7227.919922 165.01976 8840.06543 168.006577 9600.149414 169.014053 51084.949219 169.02269 7183.969238 180.042847 11818.959961 195.066177 5923.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013640755 PEPMASS=641.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=HDPP-syringaresinol_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=COC1=C(O)C(OC)=CC(C(C(OC2=C(OC)C=C([C@@]3([H])OC[C@@]4([H])[C@]3([H])CO[C@]4([H])C5=CC(OC)=C(O)C(OC)=C5)C=C2OC)CO)=O)=C1 INCHI=InChI=1S/C33H38O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27,31-32,34,36-37H,13-15H2,1-6H3/t19-,20-,27?,31+,32+/m0/s1 INCHIAUX=DJMCDZNKRAGZFR-GVRJIQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640755 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640755 SCANS=1 138.032501 14173.330078 139.040863 8651.34375 152.048401 12100.900391 153.056091 86341.617188 153.065018 13193.280273 166.027328 6945.398926 176.011795 18465.460938 177.01976 5477.700195 177.055557 8097.599121 178.02684 6934.854004 180.043091 66542.1875 180.051773 10140.349609 181.050827 85930.382812 181.05954 14169.919922 191.0354 180771.0 191.044846 19825.480469 191.067429 7350.245117 193.014709 23581.609375 193.051025 100601.296875 193.060654 12004.44043 194.059113 37940.738281 194.068909 6129.312988 195.066528 15903.169922 205.050659 7560.038086 206.058777 57541.710938 206.068115 8896.737305 207.066589 195412.296875 207.076096 23683.990234 207.096588 8118.567871 208.037994 146322.0 208.047363 18394.259766 209.045731 41339.289062 223.061523 525080.125 223.070892 46426.171875 223.096008 26217.029297 224.069305 247014.0 224.078751 26986.919922 224.099533 10425.589844 346.106079 8130.96582 387.108856 9624.523438 387.144775 8940.80957 402.132324 31669.560547 417.155487 145879.0 417.168732 22099.349609 417.196777 5880.001953 611.213013 9919.330078 641.223816 65180.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013640756 PEPMASS=641.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=HDPP-syringaresinol_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=COC1=C(O)C(OC)=CC(C(C(OC2=C(OC)C=C([C@@]3([H])OC[C@@]4([H])[C@]3([H])CO[C@]4([H])C5=CC(OC)=C(O)C(OC)=C5)C=C2OC)CO)=O)=C1 INCHI=InChI=1S/C33H38O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27,31-32,34,36-37H,13-15H2,1-6H3/t19-,20-,27?,31+,32+/m0/s1 INCHIAUX=DJMCDZNKRAGZFR-GVRJIQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640756 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640756 SCANS=1 138.046295 0.0977 152.059494 0.0786 153.049805 0.3307 166.046005 0.0916 176.041504 0.1197 177.049698 0.073 178.037506 0.0865 180.069 0.1931 181.063004 0.4504 191.048004 0.6215 193.046097 0.5124 206.072296 0.0652 207.067001 0.8113 208.042603 0.7299 223.176895 1.0 387.133698 0.0973 402.181305 0.1024 417.176605 0.1098 END IONS BEGIN IONS TITLE=CCMSLIB00013640757 PEPMASS=641.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=HDPP-syringaresinol_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=COC1=C(O)C(OC)=CC(C(C(OC2=C(OC)C=C([C@@]3([H])OC[C@@]4([H])[C@]3([H])CO[C@]4([H])C5=CC(OC)=C(O)C(OC)=C5)C=C2OC)CO)=O)=C1 INCHI=InChI=1S/C33H38O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27,31-32,34,36-37H,13-15H2,1-6H3/t19-,20-,27?,31+,32+/m0/s1 INCHIAUX=DJMCDZNKRAGZFR-GVRJIQTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640757 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640757 SCANS=1 109.029785 6739.878906 121.029556 5883.756836 123.009285 16655.529297 125.024796 15708.370117 137.025177 15598.070312 138.032654 69077.273438 138.040283 10504.120117 139.040283 23736.009766 149.025131 9869.844727 151.003845 5358.086914 152.048538 48379.261719 152.056778 7196.397949 153.019409 5921.521973 153.056168 129169.703125 153.064163 16112.919922 163.004211 8532.021484 163.040558 6800.327148 165.019913 32553.429688 166.027786 62441.429688 166.036285 10022.389648 175.004318 16876.230469 176.012268 112417.0 176.021423 15515.009766 177.019745 27611.279297 177.056091 12718.290039 178.027573 55779.789062 178.036362 5943.958984 180.043167 45117.839844 180.05191 6949.26709 181.051224 127147.203125 181.060699 18728.060547 181.079575 5472.562988 190.027557 6208.836914 191.035568 116323.898438 191.045105 17087.539062 192.043381 93263.046875 192.052856 15286.629883 193.014771 132423.5 193.023926 16144.730469 193.050812 74423.0625 193.060471 7273.042969 195.066345 9866.595703 205.051376 9294.829102 207.030197 6278.682129 207.067017 271659.8125 207.076782 31210.390625 207.096527 11445.009766 208.038269 216799.5 208.047455 22999.160156 223.0616 122390.898438 223.071381 17340.980469 223.091766 5115.206055 387.109375 46759.558594 387.121918 8963.967773 402.133026 18192.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013640758 PEPMASS=359.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringaldazine_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(OC)C=C(C=NN=CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC INCHI=InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3 INCHIAUX=YARKTHNUMGKMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640758 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640758 SCANS=1 107.025002 0.0511 119.024803 0.0654 120.021202 0.0573 121.023201 0.0612 122.012497 0.1026 134.017899 0.0568 135.032501 0.3596 147.021606 0.5665 148.018204 0.42 149.024399 0.2022 150.023804 0.1002 152.020493 0.2234 159.0233 0.0555 162.022903 0.0772 163.029694 0.9002 164.050003 0.3189 165.047699 0.1344 166.045395 0.1035 167.049805 0.6238 176.0345 0.0704 177.030106 0.0665 178.065903 0.9761 180.070206 0.0782 199.036301 0.0847 203.053299 0.0534 214.042892 0.0593 215.046097 0.1885 225.042404 0.0626 226.036301 0.0534 227.044495 0.289 228.045898 0.1245 229.065903 0.055 230.070007 0.1658 240.048004 0.0971 241.055603 0.0825 242.054398 0.1136 243.0522 0.4085 246.076996 0.058 253.050293 0.0518 254.041397 0.099 255.055801 0.4875 257.065887 0.0724 258.069702 0.4497 259.055298 0.0872 269.050995 0.063 270.051697 0.1923 271.044098 0.3352 273.081909 0.1172 274.089294 0.395 282.034302 0.0706 283.050812 0.1438 284.059906 0.1754 285.073212 0.1186 286.058197 0.1403 287.042786 0.0519 296.049011 0.0943 297.058502 0.0817 298.064697 0.2569 299.035797 0.067 301.090515 0.657 314.060394 0.1133 316.098511 0.053 329.128693 1.0 344.10791 0.1338 END IONS BEGIN IONS TITLE=CCMSLIB00013640759 PEPMASS=359.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringaldazine_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(OC)C=C(C=NN=CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC INCHI=InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3 INCHIAUX=YARKTHNUMGKMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640759 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640759 SCANS=1 107.024803 5932.687988 120.008507 16465.820312 121.016441 7900.794922 122.000259 16560.75 134.011139 5411.086914 135.019806 13716.490234 147.01947 22232.740234 148.003586 90048.632812 148.011734 12346.669922 148.0271 5970.484863 149.0112 33182.421875 149.019852 5556.007812 150.018982 14471.339844 151.026825 10753.120117 152.011154 20627.869141 162.019211 5191.083008 163.013718 9323.772461 163.026825 76566.140625 163.035416 10808.879883 164.034958 52023.71875 164.043915 5826.829102 166.049911 9498.539062 167.034454 12572.30957 178.050095 26875.380859 188.033432 5670.744141 199.039856 5925.964844 199.049988 6376.632812 200.03447 5521.23584 214.02684 6380.02002 215.034149 16116.709961 215.045013 9564.821289 227.044449 10433.030273 228.029694 8972.524414 229.049805 9654.379883 229.061264 7509.104004 241.060257 5526.564941 243.028839 15693.44043 243.039948 13075.879883 243.052887 5517.013184 255.039886 20835.910156 258.063507 5338.894043 259.048035 6750.690918 271.024139 5219.041992 271.035553 9760.710938 274.07135 7338.019043 283.035004 5435.095215 END IONS BEGIN IONS TITLE=CCMSLIB00013640760 PEPMASS=359.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringaldazine_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C(OC)C=C(C=NN=CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC INCHI=InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3 INCHIAUX=YARKTHNUMGKMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640760 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640760 SCANS=1 107.024834 8649.024414 120.00927 61299.160156 120.017006 7772.161133 121.016983 18141.199219 122.001259 20415.560547 122.025223 5283.628906 123.008652 5140.332031 134.012833 7011.34082 134.024567 5931.714844 135.020172 8001.006836 147.02034 10593.94043 148.004211 178926.796875 148.012543 19706.630859 148.02887 7332.453125 149.011887 74550.117188 149.020401 10761.759766 150.019501 17229.820312 151.027634 22331.580078 152.011566 20627.029297 162.019897 8657.289062 163.027756 64892.390625 163.036514 10656.080078 164.035507 44661.460938 164.044754 6626.841797 171.045547 6482.457031 172.040634 8041.345215 178.051041 9236.255859 187.040405 11839.269531 188.035034 6849.407227 199.050949 11642.450195 200.035385 7562.38916 214.027679 15828.730469 214.037918 8111.724121 215.035431 15729.219727 215.046509 11373.900391 216.030136 6792.206055 227.045563 9726.857422 229.051147 9755.412109 243.041855 7925.65918 255.040298 7497.861816 END IONS BEGIN IONS TITLE=CCMSLIB00013640761 PEPMASS=425.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640761 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640761 SCANS=1 71.033401 0.461 72.015404 0.0587 73.049103 0.2221 85.0513 0.1022 91.064796 0.2524 95.036301 0.1145 99.029297 0.2906 103.066902 0.0768 111.029404 0.3639 112.050201 0.2447 113.0392 0.0814 128.056702 0.1688 130.073502 1.0 142.076202 0.0869 146.071899 0.1109 147.057205 0.2545 160.091599 0.0608 163.099304 0.4736 164.086304 0.6106 167.082596 0.1189 175.102402 0.0924 177.115494 0.3828 185.1017 0.1208 203.095306 0.503 217.112 0.0561 220.122299 0.2868 221.093094 0.1394 232.1465 0.1402 234.138596 0.2295 242.108597 0.2623 259.125702 0.7566 260.135803 0.1587 277.145203 0.287 289.145508 0.1039 324.191986 0.0824 364.183197 0.058 381.214294 0.1101 425.204498 0.0738 END IONS BEGIN IONS TITLE=CCMSLIB00013640762 PEPMASS=425.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640762 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640762 SCANS=1 70.029465 20329.949219 71.024826 223570.09375 71.030586 23762.359375 71.044334 8608.584961 72.00885 39732.410156 72.014862 5388.327148 73.040489 169131.09375 73.046555 20450.869141 73.060402 6517.242188 74.024651 9293.125 83.024696 21960.429688 84.008659 13104.30957 85.040436 56226.058594 85.046982 8135.621094 87.055878 27108.400391 91.054924 248906.796875 91.061409 25603.349609 91.077232 9571.134766 95.024704 58542.371094 95.031502 6636.919922 99.019676 134725.0 99.026321 15990.799805 101.0355 15510.75 103.05497 75815.40625 103.062012 10034.400391 110.035606 24148.310547 111.019722 161398.59375 111.026825 17719.669922 111.044205 6210.12793 112.051323 152143.5 112.058685 20166.820312 112.076057 6079.538086 113.035355 32337.869141 118.066093 6792.416992 124.050919 17953.339844 128.046371 87274.796875 128.054062 11112.379883 130.061874 352935.8125 130.069183 34990.589844 130.088242 14883.099609 138.030167 14273.410156 140.046371 21345.900391 142.061661 24649.560547 146.060806 80040.96875 146.068665 10058.480469 147.044861 116929.898438 147.053131 15422.05957 148.075745 6730.690918 158.060104 17693.320312 160.076157 26979.849609 163.087082 40517.53125 163.095917 6202.651855 164.071289 113720.796875 164.080078 14565.419922 167.057068 34356.648438 167.065933 5256.100098 175.087082 26458.039062 177.102829 108334.5 177.111526 14493.05957 177.130753 5054.951172 185.068161 15806.919922 186.055466 16769.589844 188.070541 5106.801758 189.103027 5106.229004 199.086945 8807.839844 201.090164 7562.091797 203.082001 84097.820312 203.091522 11771.830078 217.097809 8857.935547 220.10878 33328.699219 221.092773 15941.950195 232.108932 24881.140625 234.124069 11717.5 242.092667 65620.132812 242.103058 11310.129883 259.119354 68062.5625 259.130737 10645.379883 260.102722 13945.740234 277.129425 6499.25293 END IONS BEGIN IONS TITLE=CCMSLIB00013640763 PEPMASS=425.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=PheGlyGlyPhe_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C([C@H](NC(CNC(CNC([C@H](CC1=CC=CC=C1)N)=O)=O)=O)C(O)=O)C2=CC=CC=C2 INCHI=InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=NWFLONJLUJYCNS-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640763 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640763 SCANS=1 70.03006 12108.049805 71.025162 155505.0 71.030807 17194.720703 71.044868 5921.157227 72.009132 38955.839844 72.014999 5689.816895 73.040787 175563.59375 73.046806 22244.089844 73.058891 6611.602051 74.024445 6890.13916 83.025238 28425.509766 84.008987 16492.490234 85.040726 51985.730469 85.047272 5696.594238 87.056236 34810.378906 91.055389 268666.40625 91.061783 27829.279297 91.075249 9676.390625 95.025269 30103.460938 99.020042 90791.289062 99.026733 10835.269531 101.035843 17157.080078 103.055481 89839.023438 103.062492 10346.080078 110.03598 29436.669922 111.020279 123746.203125 111.027412 13805.75 112.051773 110108.296875 112.05883 12561.219727 113.035698 21550.890625 118.065903 7538.523926 124.051682 13088.900391 128.046661 42949.109375 128.054901 6304.442871 130.062439 137362.296875 130.069992 16639.349609 130.085861 5528.069824 138.031052 7607.169922 140.046509 11918.509766 142.063293 5847.429199 146.06134 44752.519531 146.069641 6182.033203 147.045288 74082.90625 147.053757 9913.208008 148.076782 6649.187988 158.061646 10754.370117 160.077026 10965.580078 163.087814 6752.980957 164.072037 37670.148438 164.080307 5403.901855 167.057938 9165.188477 175.088242 8459.711914 177.103668 42314.199219 177.112778 6228.192871 186.055679 6038.171875 203.082825 17404.179688 242.093765 13969.169922 259.120087 7227.956055 END IONS BEGIN IONS TITLE=CCMSLIB00013640764 PEPMASS=1205.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640764 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640764 SCANS=1 915.053711 17509.269531 915.080566 2838.405029 1205.134155 14482.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013640765 PEPMASS=1205.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640765 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640765 SCANS=1 613.047363 1102.892944 871.064209 1798.149048 915.05426 19036.490234 915.075806 4424.528809 1205.117065 1577.333008 1205.138062 1981.651001 END IONS BEGIN IONS TITLE=CCMSLIB00013640766 PEPMASS=1205.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Acutissimin_A_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=CC(O)=C9C8OC(C%10=CC=C(O)C(O)=C%10)C(O)C9)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2 INCHIAUX=DRHVFLXLYQESEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640766 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640766 SCANS=1 298.983185 0.0511 473.047791 0.0561 493.005005 0.0972 569.060425 0.0566 613.048889 0.2574 871.076416 0.2246 915.087891 1.0 916.063721 0.0837 END IONS BEGIN IONS TITLE=CCMSLIB00013640767 PEPMASS=1205.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Acutissimin_B_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C8=C(O)C=C9OC(C%10=CC=C(O)C(O)=C%10)C(O)CC9=C8O)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2 INCHIAUX=IGVSILAHFPDUTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640767 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640767 SCANS=1 871.065369 1148.909058 915.053101 15413.080078 1205.128174 1455.25 1205.138062 1346.777954 END IONS BEGIN IONS TITLE=CCMSLIB00013640768 PEPMASS=1205.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Acutissimin_B_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C8=C(O)C=C9OC(C%10=CC=C(O)C(O)=C%10)C(O)CC9=C8O)C2OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C=C1%12 INCHI=InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2 INCHIAUX=IGVSILAHFPDUTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640768 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640768 SCANS=1 300.999603 0.1064 467.024292 0.1095 487.028412 0.0746 489.053986 0.0788 493.003387 0.358 507.056 0.0807 533.031311 0.0759 569.05542 0.1768 613.049988 0.14 871.068298 0.4253 915.054321 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640781 PEPMASS=477.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin-3-O-glucoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 INCHIAUX=CQLRUIIRRZYHHS-LFXZADKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640781 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640781 SCANS=1 243.029251 1651.984009 243.034409 1126.359985 257.046417 1627.520996 271.02594 2377.49707 285.04071 2307.737061 286.049225 1608.48999 299.022217 1612.729004 314.043396 19777.240234 315.05777 1245.442993 477.10434 3592.322998 END IONS BEGIN IONS TITLE=CCMSLIB00013640782 PEPMASS=477.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin-3-O-glucoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 INCHIAUX=CQLRUIIRRZYHHS-LFXZADKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640782 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640782 SCANS=1 243.030884 7285.128906 243.042252 1004.098999 257.048615 1178.60498 270.018188 814.55249 271.024414 6125.128906 271.036896 854.671326 285.040863 4538.141113 299.020569 900.429199 300.028076 800.125 314.043884 4430.084961 END IONS BEGIN IONS TITLE=CCMSLIB00013640783 PEPMASS=477.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Isorhamnetin-3-O-glucoside_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 INCHIAUX=CQLRUIIRRZYHHS-LFXZADKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640783 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640783 SCANS=1 199.041901 0.0691 201.018005 0.0602 215.035202 0.1036 227.035294 0.0905 242.0289 0.2508 243.044601 1.0 257.051514 0.2036 270.018402 0.1501 271.031189 0.6916 285.047089 0.3166 299.022095 0.1682 300.026611 0.0603 314.042603 0.0774 END IONS BEGIN IONS TITLE=CCMSLIB00013640784 PEPMASS=507.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringetin-3-O-glucoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640784 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640784 SCANS=1 151.004227 13402.290039 242.021851 6573.801758 258.017426 6805.085938 273.041382 67215.65625 273.05188 10400.410156 286.01236 5411.185059 287.056671 12945.05957 301.035889 43139.839844 301.049011 7179.567871 315.052216 8668.087891 316.05954 45749.128906 329.031219 52882.191406 344.054749 422385.09375 344.095795 19785.449219 345.073486 12528.790039 387.073822 11397.900391 507.115601 109551.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013640785 PEPMASS=507.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringetin-3-O-glucoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640785 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640785 SCANS=1 241.028702 0.1315 242.053207 0.308 258.049286 0.2362 269.024506 0.0945 270.036285 0.2516 273.04361 0.9277 286.03241 0.1581 287.063385 0.2475 301.0513 0.6537 315.049011 0.2013 316.090302 0.3036 329.05191 0.4731 344.070801 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640786 PEPMASS=507.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringetin-3-O-glucoside_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=C(O)C(OC)=C3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640786 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640786 SCANS=1 202.027649 9001.001953 214.027069 5470.339844 230.022018 18391.519531 241.014481 50616.148438 241.025604 8186.312988 242.022278 132922.90625 242.031723 17273.900391 257.009644 8963.555664 258.017365 120086.0 258.027496 17581.589844 269.00943 16720.109375 270.017487 60014.101562 270.027222 8140.64502 272.032654 32248.880859 272.043488 6205.578125 273.04071 97105.382812 273.051819 16154.490234 286.012299 89980.679688 286.023651 12678.099609 287.056458 38585.648438 287.067993 5584.075195 299.01947 6252.783203 300.027954 5522.041992 301.035675 86826.039062 314.006683 8944.321289 315.015198 26317.349609 315.051178 16662.220703 316.059052 12523.009766 329.030609 66958.101562 329.042358 10494.099609 344.053772 18877.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013640787 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640787 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640787 SCANS=1 121.029488 10506.30957 151.003403 85751.742188 151.012177 12594.650391 163.003448 15941.400391 178.998352 61044.070312 211.039673 9910.039062 243.029678 18067.439453 254.021683 10497.269531 255.029587 87977.078125 255.040146 13399.259766 271.024292 163636.5 271.03476 21111.449219 273.040009 17671.119141 283.024231 23327.070312 300.027435 934583.625 300.050415 47536.730469 300.067261 54071.96875 301.035004 511068.40625 301.045685 46866.980469 301.074127 26709.019531 447.092804 11810.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013640788 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640788 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640788 SCANS=1 121.041702 0.0537 151.014297 0.2446 163.033005 0.0862 179.024002 0.101 227.052307 0.053 243.060104 0.1541 245.063599 0.0556 255.043594 0.4414 271.040405 0.8066 300.043915 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013640789 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Quercitrin_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4 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/t7-,15-,17+,18+,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640789 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640789 SCANS=1 83.013908 10992.139648 93.034279 5052.585938 107.013893 31114.230469 108.021774 33304.96875 109.029373 32499.080078 119.013435 5706.921875 121.029732 27155.960938 135.008484 18470.310547 136.01683 7089.415039 148.016327 25335.630859 149.024597 6931.006836 151.003738 77047.453125 151.011993 10198.849609 159.044327 6619.803223 163.003876 35541.980469 163.012726 5810.805176 164.011307 14863.589844 175.039352 5245.699219 178.998306 15463.160156 183.044754 10474.549805 187.039978 11470.950195 198.032669 5295.449219 199.040039 13739.169922 201.054916 7385.582031 203.035217 6996.792969 211.039902 23043.779297 215.034363 12002.69043 216.042206 8768.082031 226.027054 19114.369141 227.034821 41992.929688 229.050415 6113.609863 243.029907 134546.09375 243.040359 52885.089844 243.061279 5315.004883 245.056213 5613.196777 254.021957 14918.580078 255.029892 230586.90625 255.039917 30007.730469 255.061935 10638.469727 271.024811 480759.0 271.035706 46119.0 271.062012 24558.410156 283.024292 10049.269531 299.019318 15157.0 300.027527 87022.8125 300.040894 11419.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013640790 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640790 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640790 SCANS=1 227.048401 0.1964 255.048004 0.3739 284.102692 1.0 447.114014 0.1152 END IONS BEGIN IONS TITLE=CCMSLIB00013640791 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640791 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640791 SCANS=1 151.003067 16319.55957 211.04007 12902.120117 227.035126 834187.625 227.044983 57430.449219 227.069916 42276.410156 229.050323 32215.220703 255.030075 1215492.0 255.052734 49477.25 255.066986 62300.878906 256.047913 17579.490234 284.032745 650644.125 284.043518 46851.480469 284.071533 26265.710938 285.051178 21057.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013640792 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Kaempferol-3-O-glucoside_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C=2C(OC(=C1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=CC=C(O)C=C4)=CC(O)=CC2O 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/t13-,15-,17+,18-,21+/m1/s1 INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640792 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640792 SCANS=1 107.013359 11486.799805 135.008011 11448.419922 183.044724 37739.558594 185.060333 11624.450195 187.040146 11740.959961 211.039917 33081.5 227.034897 1111812.0 227.054871 60289.941406 227.069748 56950.878906 255.02977 957935.3125 255.052856 36785.910156 255.066559 52539.628906 284.032288 70113.390625 284.04361 12051.230469 285.040192 44728.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013640793 PEPMASS=345.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Syringetin_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(OC)C(O)=C(OC)C3 INCHI=InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 INCHIAUX=UZMAPBJVXOGOFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640793 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640793 SCANS=1 163.002502 0.0552 187.040695 0.0946 203.037506 0.4967 215.034195 0.1389 231.027496 0.1698 259.031311 0.5894 271.025696 0.0925 287.025208 1.0 315.019989 0.3951 END IONS BEGIN IONS TITLE=CCMSLIB00013640794 PEPMASS=575.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2_30EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640794 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640794 SCANS=1 125.035698 0.3601 137.028305 0.0863 161.043106 0.1251 163.018494 0.1116 165.023895 0.0759 217.053406 0.0712 241.054794 0.0663 243.057098 0.0787 245.082504 0.1582 257.059509 0.0568 285.057312 1.0 287.069611 0.1307 289.073608 0.6399 297.061707 0.1062 301.052094 0.0539 307.068298 0.0688 327.067291 0.1406 407.099304 0.2866 411.0914 0.1125 423.094513 0.3453 447.099213 0.0752 449.134399 0.2724 452.098511 0.1875 471.115997 0.0717 539.119385 0.3151 575.127075 0.0712 END IONS BEGIN IONS TITLE=CCMSLIB00013640795 PEPMASS=575.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2_40EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640795 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640795 SCANS=1 125.024353 24404.039062 137.024811 10731.69043 161.024368 5386.601074 163.003937 10523.780273 165.019943 5437.618164 217.050568 6382.720215 245.082214 7189.173828 257.044983 5631.943848 285.040588 36634.140625 285.05127 5889.640137 289.072021 11826.69043 307.061737 6752.296875 407.077911 5556.492188 423.073151 8535.207031 471.107483 5422.227051 539.097351 5666.271973 END IONS BEGIN IONS TITLE=CCMSLIB00013640796 PEPMASS=575.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-QTOF NAME=Procyanidin_A2_50EV [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@]2(OC3=C([C@]1(C=4C(O2)=CC(O)=CC4O)[H])C5=C(C(O)=C3)C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C=C7 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/t21-,26-,27-,29-,30+/m1/s1 INCHIAUX=NSEWTSAADLNHNH-LSBOWGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013640796 USI=mzspec:GNPS:WINE-DB-QTOF:accession:CCMSLIB00013640796 SCANS=1 109.029465 5406.736816 121.028999 4289.645996 125.024521 19805.919922 125.032578 3118.759033 137.024338 7831.736816 149.023941 4759.001953 151.039062 3284.688965 161.024139 4539.60498 163.004044 8225.136719 165.019165 3365.602051 175.040161 5126.827148 177.020065 4529.600098 217.050873 4791.953125 243.02829 3438.206055 255.029129 4266.162109 257.045441 5182.729004 285.040192 13633.019531 307.06134 5887.611816 387.051971 3715.556885 END IONS