BEGIN IONS TITLE=CCMSLIB00013639031 PEPMASS=177.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639031 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639031 SCANS=1 68.997704 0.0045 69.724503 0.0155 79.054604 0.0127 81.070198 0.0048 91.054604 0.0036 93.070198 0.0078 103.054298 0.0165 105.070099 0.076 115.054298 0.006 121.064598 0.0492 133.064407 0.0161 149.059204 0.008 154.513702 0.0046 177.054092 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639032 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639032 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639032 SCANS=1 65.039497 0.0014 68.997803 0.0027 71.150902 0.0058 79.055099 0.0016 91.054703 0.0518 107.052498 0.1018 108.052803 0.0021 119.049301 0.1065 120.052299 0.0018 128.012405 0.0066 134.036407 0.0028 135.044006 0.0105 137.017502 0.0118 139.751404 0.0056 146.022705 0.0024 148.525208 0.0036 163.038803 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639033 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639033 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639033 SCANS=1 70.515701 0.0071 122.036797 0.0075 133.029205 0.1721 134.0327 0.0053 137.060196 0.0343 149.060104 0.0163 150.031494 0.005 161.024002 0.0023 164.046906 0.0042 165.054901 0.0217 177.018997 0.0032 178.026596 0.0849 179.030106 0.0043 192.043701 0.0024 193.036301 1.0039 END IONS BEGIN IONS TITLE=CCMSLIB00013639034 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639034 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639034 SCANS=1 69.034203 0.0055 70.517899 0.0096 81.034203 0.0036 85.0289 0.0167 97.0289 0.0066 123.044098 0.0215 133.028397 0.0228 135.044098 0.0053 145.049805 0.004 151.038803 0.0158 179.033707 1.0 180.037094 0.0309 341.086304 0.1025 END IONS BEGIN IONS TITLE=CCMSLIB00013639035 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639035 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639035 SCANS=1 53.039799 0.0139 71.325104 0.0275 91.054901 0.2334 103.054604 0.5222 104.058098 0.0216 119.0494 0.0087 147.044098 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639036 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639036 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639036 SCANS=1 70.598099 0.0035 89.039101 0.0045 117.033401 0.0041 123.044197 0.1379 133.028503 0.1252 135.044098 0.0241 150.031006 0.0052 151.038895 0.0568 179.033905 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639037 PEPMASS=273.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639037 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639037 SCANS=1 70.605003 0.0098 91.054703 0.0124 107.0494 0.0117 119.049103 0.0747 123.043999 0.022 147.0439 0.3346 148.047501 0.0091 153.017899 0.6793 154.021194 0.0207 171.028198 0.0131 273.07489 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639038 PEPMASS=611.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639038 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639038 SCANS=1 71.049797 0.3673 85.028999 0.377 129.054596 0.1047 153.018097 0.3622 171.028702 0.0704 177.054504 0.2819 195.028595 0.3203 219.028503 0.1206 245.043594 0.0896 263.054688 0.1606 303.085999 1.0 345.096313 0.123 413.123505 0.0684 431.13269 0.127 447.127686 0.0807 449.144196 0.3274 465.137909 0.1816 END IONS BEGIN IONS TITLE=CCMSLIB00013639039 PEPMASS=611.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639039 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639039 SCANS=1 57.0341 0.0679 69.152397 0.2681 71.049599 0.3946 85.028801 0.5683 129.054398 0.1156 147.064606 0.0416 153.017807 0.4387 163.038605 0.0387 165.017807 0.1162 171.028107 0.079 177.035706 0.4182 179.0336 0.0574 183.028595 0.0411 191.033493 0.0783 195.027893 0.574 203.034302 0.0422 219.028107 0.2555 231.028503 0.0525 245.0439 0.0817 261.038513 0.104 263.054291 0.1028 281.063599 0.0486 303.085602 1.0 304.088715 0.0488 315.085602 0.0776 327.084503 0.065 345.096008 0.1862 369.095886 0.1297 381.097595 0.0438 411.105896 0.0432 413.122498 0.0901 429.115204 0.0436 431.13269 0.1354 447.126709 0.21 449.144287 0.2963 465.13739 0.3063 489.138794 0.0391 491.154999 0.037 575.175781 0.0375 611.194214 0.0733 END IONS BEGIN IONS TITLE=CCMSLIB00013639040 PEPMASS=305.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639040 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639040 SCANS=1 111.044098 0.0232 121.028198 0.0353 123.044197 0.5373 139.038605 0.0378 149.022995 0.6082 151.038498 0.0374 153.017899 1.0 154.021805 0.0232 161.022995 0.0625 167.033295 0.1263 179.033707 0.0477 185.058899 0.0433 195.028702 0.2269 213.054001 0.0839 231.064606 0.4777 232.068298 0.0223 241.048096 0.0507 258.05191 0.0226 259.058502 0.713 260.062805 0.0457 287.054199 0.2603 305.064606 0.3113 END IONS BEGIN IONS TITLE=CCMSLIB00013639041 PEPMASS=169.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Vanilline [M+NH3]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=CC1=CC=C(O)C(OC)=C1 INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639041 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639041 SCANS=1 65.039299 0.2843 66.042702 0.0081 71.359497 0.0093 93.033897 0.476 94.037201 0.0145 95.0495 0.0084 107.049202 0.0088 110.040398 0.1099 111.044098 1.0 112.047501 0.022 123.043999 0.0078 125.059502 0.6926 126.062897 0.0162 134.059799 0.0221 151.044006 0.2306 152.041901 0.0075 169.048996 0.2837 END IONS BEGIN IONS TITLE=CCMSLIB00013639042 PEPMASS=613.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639042 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639042 SCANS=1 69.034203 0.0436 69.563103 0.104 71.049797 0.0588 85.028999 0.0724 127.039299 0.062 129.054596 0.0262 137.065903 1.0245 138.062897 0.0294 179.070206 0.3191 191.070602 0.028 219.065002 0.0553 287.091003 0.0205 289.1073 0.0263 305.101898 0.151 347.110992 0.034 371.115295 0.025 397.124786 0.0286 415.138 0.0204 433.148407 0.0765 451.159302 0.1617 467.153687 0.045 559.185486 0.0184 577.191528 0.0334 595.196228 0.0222 613.211487 0.0447 END IONS BEGIN IONS TITLE=CCMSLIB00013639043 PEPMASS=303.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639043 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639043 SCANS=1 70.886398 0.0102 121.064903 1.0 122.068001 0.0371 141.054199 0.0225 163.074997 0.0124 303.121887 0.0376 END IONS BEGIN IONS TITLE=CCMSLIB00013639044 PEPMASS=287.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639044 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639044 SCANS=1 69.021004 0.009 111.007599 0.0088 121.028297 0.0295 133.028107 0.0053 137.022995 0.0084 147.043503 0.0059 153.017807 0.045 165.0177 0.0202 183.028305 0.0118 213.053894 0.0155 231.064407 0.0086 241.048996 0.0109 258.051605 0.0128 259.059387 0.0053 287.054199 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639045 PEPMASS=479.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639045 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639045 SCANS=1 57.034 0.0053 71.009697 0.0148 73.028603 0.0192 85.028397 0.057 95.012802 0.0076 97.028503 0.0033 99.007698 0.0057 101.0233 0.0042 103.039101 0.0066 111.007301 0.0051 113.023903 0.0402 121.028 0.0033 131.033295 0.0133 137.0233 0.0092 141.017395 0.0157 149.022903 0.0043 153.017502 0.0128 159.028198 0.0161 165.018295 0.0122 183.027802 0.0042 201.054001 0.0052 229.048401 0.0175 257.043213 0.0139 274.045288 0.0038 285.039215 0.0053 303.048706 1.0 304.052185 0.0524 479.079193 0.1254 END IONS BEGIN IONS TITLE=CCMSLIB00013639046 PEPMASS=465.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639046 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639046 SCANS=1 61.029499 0.0095 69.033997 0.018 71.049599 0.0065 81.0336 0.0065 85.028702 0.0734 97.028603 0.02 109.028503 0.0084 127.038803 0.0173 137.022903 0.0123 145.048996 0.0178 153.017807 0.0156 165.018005 0.0118 218.428101 0.0059 229.048996 0.0227 257.04361 0.0132 285.038513 0.0085 303.049011 1.0 304.05249 0.0549 358.566803 0.008 465.098785 0.0114 END IONS BEGIN IONS TITLE=CCMSLIB00013639047 PEPMASS=465.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639047 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639047 SCANS=1 61.0294 0.039 71.010902 0.018 73.028801 0.0103 85.028603 0.0455 91.039299 0.0314 97.028503 0.0213 127.038803 0.0107 137.022903 0.0115 145.048996 0.007 153.017502 0.0094 165.016907 0.009 229.048706 0.0223 257.043793 0.0163 285.037903 0.0067 303.048706 1.0 304.052307 0.0627 465.099091 0.0195 END IONS BEGIN IONS TITLE=CCMSLIB00013639048 PEPMASS=317.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639048 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639048 SCANS=1 121.028603 0.0079 139.038895 0.0094 153.018295 0.0635 228.041504 0.0093 229.049194 0.0251 245.044601 0.0079 246.050995 0.0132 257.043793 0.0245 273.039398 0.0177 274.046204 0.048 285.039001 0.0423 302.041809 0.1338 303.045502 0.0088 317.065308 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639049 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639049 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639049 SCANS=1 69.034103 0.2031 71.027496 0.2918 85.028801 0.2441 123.044098 0.2788 129.054794 0.1112 153.0177 0.0651 165.017593 0.1055 195.028397 0.2535 245.044601 0.0691 255.064194 0.0856 263.054504 0.1676 271.060211 0.0693 305.065491 0.1815 325.071014 0.0622 347.074493 0.1029 371.075104 0.0644 415.101593 0.2483 433.111603 0.199 451.122589 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639050 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639050 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639050 SCANS=1 69.034798 0.3301 71.027702 0.6673 85.028999 0.5614 123.044296 0.3855 129.054504 0.3324 147.065002 0.1199 153.018204 0.165 165.018402 0.1799 173.024307 0.1002 191.033905 0.1289 195.028702 0.2951 245.044205 0.1519 259.059296 0.113 263.05481 0.1481 283.059387 0.1202 301.071503 0.1395 305.065308 0.3589 325.069702 0.1345 347.079315 0.132 371.075195 0.1151 415.10199 0.2701 433.111115 0.2647 451.122498 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639051 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639051 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639051 SCANS=1 69.033997 0.4446 70.905296 0.202 85.029503 0.1792 123.043999 0.451 129.054504 0.09 135.0439 0.0959 147.064804 0.0549 151.038696 0.0396 153.017899 0.1185 165.017807 0.1936 173.022903 0.0637 177.018204 0.0874 179.032501 0.0389 191.033707 0.0997 195.028107 0.3431 203.033295 0.0785 215.033295 0.0423 219.028503 0.1193 245.044098 0.1681 255.064896 0.0842 259.060089 0.051 263.054688 0.288 271.05899 0.0773 273.075714 0.0601 281.065399 0.1209 283.059296 0.078 287.053802 0.0497 297.074799 0.0591 299.075989 0.0781 301.072601 0.1589 305.065796 0.1234 311.053009 0.0694 317.064789 0.0374 325.070007 0.107 329.065094 0.0732 347.075012 0.2301 351.084595 0.0378 369.09671 0.0452 371.0755 0.1036 397.091095 0.0823 415.099792 0.4059 433.111786 0.3167 451.122498 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639052 PEPMASS=451.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639052 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639052 SCANS=1 57.0341 0.0771 69.034599 0.4711 71.049896 0.4355 85.028801 0.5949 111.044403 0.0477 123.043999 0.4982 129.054703 0.2287 135.043793 0.1314 147.064896 0.0913 149.023102 0.0479 153.017899 0.2744 165.017899 0.2102 173.022598 0.0684 177.017899 0.0793 179.032898 0.0612 183.028305 0.0736 191.034302 0.0839 195.028503 0.4725 203.033401 0.0822 215.033203 0.0639 217.048401 0.0476 219.028305 0.1414 221.0439 0.0482 245.044006 0.1655 255.064499 0.0778 259.060089 0.0996 263.054596 0.3549 271.059692 0.0723 281.065002 0.1633 283.05899 0.0893 287.053802 0.0784 297.075104 0.0588 299.075897 0.1502 301.070312 0.1349 305.065094 0.3583 311.054596 0.0825 325.069885 0.1015 329.065491 0.0818 347.075195 0.1882 371.075714 0.0722 397.090302 0.0985 415.101288 0.2974 433.112396 0.2595 451.121613 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639053 PEPMASS=384.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639053 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639053 SCANS=1 55.018902 0.005 57.034 0.0145 61.0289 0.0051 71.008598 0.0203 73.028801 0.0095 85.028702 0.0108 97.028503 0.0063 99.007896 0.0042 115.038696 0.006 133.048996 0.0045 136.061401 0.1244 148.061401 0.0214 162.076904 0.2269 188.056107 0.0949 192.051102 0.1483 206.066696 0.0679 207.069702 0.004 216.050507 0.0073 234.061493 0.1062 252.072006 1.0 253.074402 0.0478 384.1138 0.5626 END IONS BEGIN IONS TITLE=CCMSLIB00013639054 PEPMASS=384.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639054 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639054 SCANS=1 55.0191 0.0066 57.034199 0.0129 69.034203 0.0068 71.007599 0.0162 73.029099 0.0087 85.028999 0.0131 115.0392 0.0075 133.050095 0.0092 136.061707 0.1015 148.061905 0.0185 162.077194 0.1741 163.080002 0.0059 188.056595 0.0598 192.051193 0.1072 206.066895 0.0523 234.061996 0.0973 252.072601 1.0 253.074997 0.0376 384.114502 0.6269 END IONS BEGIN IONS TITLE=CCMSLIB00013639055 PEPMASS=206.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639055 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639055 SCANS=1 69.220596 0.1134 115.054802 0.0163 117.07 0.0143 118.068703 0.808 119.068901 0.0251 130.065308 0.6678 131.072998 0.0578 132.081696 0.2024 142.065308 0.0382 143.073105 0.0326 144.080795 0.1474 146.059998 0.5071 147.063995 0.02 160.075607 0.9207 161.078796 0.0357 170.060394 0.4141 171.063599 0.0144 188.070496 1.0 189.073502 0.035 206.081604 0.8777 END IONS BEGIN IONS TITLE=CCMSLIB00013639056 PEPMASS=225.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639056 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639056 SCANS=1 91.054604 0.1502 93.070198 0.0136 118.041397 0.0147 119.049202 0.2683 121.028297 0.0132 135.043701 0.0135 147.043701 0.2514 148.047302 0.0123 149.022507 0.02 157.0392 0.0262 163.038803 0.0156 164.046097 0.0299 165.054703 0.0138 175.038605 0.6499 176.042496 0.0234 177.017395 0.0165 179.069702 0.0241 181.049301 0.0224 183.064697 0.0116 192.041199 0.1525 193.047195 0.0128 207.064606 1.0 208.068207 0.0405 209.0439 0.0635 210.047195 0.0186 224.097305 0.283 225.070404 0.0747 END IONS BEGIN IONS TITLE=CCMSLIB00013639057 PEPMASS=247.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639057 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639057 SCANS=1 55.055099 0.0612 70.494499 0.0117 72.081497 1.0 73.084801 0.0116 84.044998 0.0303 102.055496 0.0239 130.050003 0.0486 148.060196 0.3527 247.128098 0.1441 END IONS BEGIN IONS TITLE=CCMSLIB00013639058 PEPMASS=269.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639058 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639058 SCANS=1 60.045502 0.642 69.043602 0.1344 87.055496 0.0345 119.049103 0.0587 123.0439 0.0985 136.0755 0.6374 147.043793 0.0685 160.075394 0.0354 165.053894 0.4568 178.086197 0.0409 182.080505 1.0 223.107193 0.3189 251.102493 0.0636 269.112091 0.3348 END IONS BEGIN IONS TITLE=CCMSLIB00013639060 PEPMASS=188.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639060 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639060 SCANS=1 69.176201 0.0161 115.054497 0.0343 118.0653 0.0027 142.065002 0.0953 143.068802 0.0025 146.059998 0.0108 170.060104 1.0 171.0634 0.0592 187.062805 0.0064 188.071106 0.0622 END IONS BEGIN IONS TITLE=CCMSLIB00013639062 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Alpha-resorcylic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(O)C=C(O)C1 INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639062 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639062 SCANS=1 65.0392 0.0716 69.016197 0.0726 93.033798 0.0291 97.028503 0.0033 109.028503 0.0243 111.043999 1.0 112.047501 0.0184 113.963699 0.0289 121.039497 0.0847 127.038803 0.0634 137.0233 0.4522 138.026398 0.0146 154.025497 0.0583 155.033401 0.3379 END IONS BEGIN IONS TITLE=CCMSLIB00013639063 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Beta-resorcylic_acid_ [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=CCMSLIB00013639063 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639063 SCANS=1 69.730904 0.0096 81.033897 0.0092 111.043999 0.0044 137.022995 1.0 138.026306 0.0167 155.033203 0.2829 END IONS BEGIN IONS TITLE=CCMSLIB00013639064 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639064 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639064 SCANS=1 72.936996 0.0468 81.033302 0.023 96.020897 0.0162 109.028 0.0247 111.043701 0.0496 113.963303 0.089 127.038696 0.0157 131.973999 0.0442 137.022903 1.0 138.026306 0.0211 154.025604 0.0477 155.033401 0.0921 END IONS BEGIN IONS TITLE=CCMSLIB00013639066 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Protocatechuic_acid [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639066 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639066 SCANS=1 65.039398 0.1808 93.033997 0.2989 111.044197 1.0 137.023193 0.1943 155.0336 0.2197 END IONS BEGIN IONS TITLE=CCMSLIB00013639069 PEPMASS=169.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639069 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639069 SCANS=1 65.039299 0.2556 88.968803 0.0128 93.033798 0.3003 95.0494 0.0206 110.0364 0.0935 111.044197 1.0 112.047501 0.0248 125.059601 0.5595 126.063004 0.0214 128.950699 0.1135 134.059998 0.0233 141.000107 0.0161 146.971207 0.0944 151.037796 0.184 153.017807 0.0281 168.041306 0.036 169.049194 0.2084 END IONS BEGIN IONS TITLE=CCMSLIB00013639070 PEPMASS=171.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639070 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639070 SCANS=1 81.033997 0.1719 107.013 0.2462 109.028503 0.6 125.0233 0.3096 127.038902 1.0 153.017899 0.8063 171.028397 0.4324 END IONS BEGIN IONS TITLE=CCMSLIB00013639071 PEPMASS=165.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639071 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639071 SCANS=1 91.054802 0.0486 95.049797 0.0032 119.049301 0.2318 120.052696 0.0076 123.043999 0.01 141.978699 0.0052 147.044006 1.0 148.047302 0.0409 163.038498 0.0035 164.046005 0.0043 165.054596 0.0275 END IONS BEGIN IONS TITLE=CCMSLIB00013639072 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639072 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639072 SCANS=1 71.436302 0.005 89.039101 0.0102 107.0495 0.0044 117.033699 0.0266 135.044098 0.0682 145.028503 0.0626 163.038803 1.0 164.042206 0.0323 355.100708 0.0058 END IONS BEGIN IONS TITLE=CCMSLIB00013639073 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Salicylic_acid [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=CCMSLIB00013639073 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639073 SCANS=1 121.028503 1.0 122.031799 0.0358 139.080902 0.1157 END IONS BEGIN IONS TITLE=CCMSLIB00013639074 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639074 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639074 SCANS=1 53.039299 0.0264 55.935001 0.0143 65.0392 0.0141 67.055 0.0161 95.0494 0.2005 105.044899 0.013 111.043999 0.0123 121.028603 0.0212 123.0439 0.1672 125.023201 0.0452 127.038902 0.0146 128.950607 0.0491 135.945099 0.0163 140.046494 1.0 141.024994 0.0512 146.960907 0.0243 155.069901 0.2513 158.961197 0.018 167.033401 0.0283 181.049301 0.0675 183.028397 0.0501 198.052002 0.1256 199.057297 0.0519 END IONS BEGIN IONS TITLE=CCMSLIB00013639075 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639075 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639075 SCANS=1 89.039101 0.0396 117.0336 0.1658 134.035599 0.0172 135.044098 0.0273 145.028198 0.5003 146.031601 0.0195 149.059402 0.0963 162.030701 0.0106 163.039093 0.056 177.054199 1.0 178.057693 0.0472 179.033707 0.015 186.054504 0.0159 194.087097 0.0523 195.063202 0.0186 END IONS BEGIN IONS TITLE=CCMSLIB00013639076 PEPMASS=181.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639076 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639076 SCANS=1 79.054901 0.0084 89.039001 0.0346 107.0495 0.0304 117.0336 0.0896 135.044006 0.2259 136.047302 0.0105 139.038696 0.0076 145.028198 0.1578 146.031601 0.0063 163.027496 1.006 164.042099 0.0504 181.049301 0.0113 END IONS BEGIN IONS TITLE=CCMSLIB00013639077 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639077 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639077 SCANS=1 65.039299 0.1561 71.273201 0.0112 91.054802 0.0067 93.052101 0.4748 94.037399 0.0139 95.049202 0.0087 97.065201 0.0063 107.0494 0.0136 110.0364 0.1319 111.044197 0.548 112.0476 0.018 121.064796 0.0735 125.0597 1.0 126.063004 0.0384 134.060104 0.0279 151.038696 0.2819 152.042206 0.0208 153.0177 0.0063 168.041504 0.0251 169.049606 0.9286 170.052704 0.0388 197.080505 0.1366 END IONS BEGIN IONS TITLE=CCMSLIB00013639078 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639078 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639078 SCANS=1 57.070702 0.0052 70.537903 0.0104 89.0392 0.0146 91.054802 0.0028 107.049599 0.0146 117.033699 0.0384 135.044006 0.1148 136.047195 0.0031 139.038895 0.0033 145.028397 0.1097 146.031693 0.0068 163.038803 1.0 164.042206 0.0476 165.045593 0.0052 174.0522 0.0047 181.049301 0.017 186.054504 0.0039 209.080505 0.0065 END IONS BEGIN IONS TITLE=CCMSLIB00013639079 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639079 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639079 SCANS=1 56.943001 0.0069 65.039299 0.0974 72.937798 0.0209 81.034103 0.0071 93.052002 0.2632 94.0373 0.0095 98.984497 0.0088 109.028603 0.0256 111.044197 1.0 112.0476 0.0249 113.963699 0.0722 121.064697 0.0185 131.974106 0.0284 134.060104 0.0209 137.023102 0.2207 141.958298 0.0157 155.0336 0.8258 156.036896 0.0257 159.968506 0.0234 182.190094 0.0071 183.064804 0.0695 END IONS BEGIN IONS TITLE=CCMSLIB00013639080 PEPMASS=223.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639080 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639080 SCANS=1 70.550201 0.0131 89.039001 0.0135 117.033302 0.0939 134.036102 0.0082 135.0439 0.006 145.027893 0.3799 146.031097 0.0155 149.059097 0.0539 150.066498 0.0066 162.029907 0.0032 163.038406 0.0212 177.053894 1.0 178.057404 0.0465 186.054596 0.0158 195.063995 0.0096 222.087494 0.0064 223.094803 0.0096 END IONS BEGIN IONS TITLE=CCMSLIB00013639081 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639081 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639081 SCANS=1 55.935101 0.0235 81.033997 0.0536 107.0131 0.0702 109.028603 0.265 125.023499 0.1148 127.039001 1.0 128.042496 0.0298 128.950897 0.0802 135.945496 0.0283 137.059692 0.0522 141.000198 0.0222 146.961105 0.039 153.017899 0.3689 158.961197 0.0306 171.028793 0.5558 199.059906 0.0645 END IONS BEGIN IONS TITLE=CCMSLIB00013639082 PEPMASS=162.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639082 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639082 SCANS=1 70.569099 0.0051 117.070099 0.0264 130.065201 0.0089 143.072998 0.0147 144.080704 1.0 145.074402 0.0479 155.060303 0.0039 162.091202 0.2862 END IONS BEGIN IONS TITLE=CCMSLIB00013639083 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639083 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639083 SCANS=1 71.047699 0.0064 74.024399 0.011 117.070198 0.0069 118.0653 0.1372 130.065308 0.0173 132.080902 0.0594 142.065201 0.0154 143.0728 0.0209 144.080704 0.135 145.084 0.0057 146.059998 0.6749 147.063202 0.0238 159.091599 0.0791 160.075897 0.011 170.059906 0.0447 188.070496 1.0 189.073807 0.0309 205.097504 0.015 END IONS BEGIN IONS TITLE=CCMSLIB00013639084 PEPMASS=303.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639084 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639084 SCANS=1 68.997902 0.0037 70.565102 0.0064 109.028603 0.0031 111.007698 0.0089 121.028503 0.0094 123.044098 0.003 137.0233 0.0301 149.022903 0.0042 153.018005 0.035 163.038696 0.006 165.019196 0.0194 183.028595 0.0111 201.054306 0.0162 219.064606 0.0047 229.049194 0.0396 247.059998 0.0064 257.043488 0.0317 274.047089 0.0081 285.038788 0.0137 303.049591 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639085 PEPMASS=611.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639085 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639085 SCANS=1 57.0341 0.0103 70.542198 0.0282 71.050102 0.1094 85.028503 0.144 97.028503 0.0102 129.054092 0.0358 147.064499 0.0177 229.048904 0.0081 257.043396 0.0121 303.048401 1.0 304.051788 0.0707 449.105408 0.0092 465.099915 0.1138 466.103607 0.0147 611.155579 0.0261 END IONS BEGIN IONS TITLE=CCMSLIB00013639086 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639086 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639086 SCANS=1 71.007896 0.0102 79.054703 0.0093 91.054497 0.1352 95.049301 0.0163 107.049202 0.4113 108.052498 0.0099 109.028503 0.0104 111.0439 0.0422 119.049004 0.2352 120.056801 0.0436 121.028603 0.0271 123.0439 0.0217 135.043701 0.5681 136.050797 0.0287 141.069305 0.0186 145.064301 0.033 153.069 0.0158 155.084503 0.02 157.064896 0.0164 159.079697 0.0133 165.069199 0.0738 173.058899 0.01 181.064194 0.0125 183.079803 0.0814 187.0746 0.0153 193.064102 0.0192 199.075195 0.012 201.089798 0.0118 210.066803 0.0183 211.074005 0.1038 212.078903 0.0134 213.054199 0.0105 227.069397 0.0351 228.076599 0.1805 229.084793 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639087 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639087 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639087 SCANS=1 69.033997 0.0246 70.309303 0.0351 85.0289 0.1513 91.054497 0.0688 97.0289 0.0309 107.050003 0.1754 119.049202 0.1173 127.038902 0.049 135.0439 0.2742 145.049301 0.0567 165.069794 0.0286 183.0802 0.0425 211.074905 0.0301 229.086105 1.0 230.089294 0.0482 391.138611 0.204 END IONS BEGIN IONS TITLE=CCMSLIB00013639088 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639088 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639088 SCANS=1 69.405197 0.1256 85.028801 0.0805 107.0494 0.0571 135.043793 0.0575 211.074799 0.0826 227.069504 0.0939 228.077499 1.0 229.083298 0.5557 241.085403 0.0626 391.137512 0.0468 END IONS BEGIN IONS TITLE=CCMSLIB00013639089 PEPMASS=245.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639089 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639089 SCANS=1 70.614098 0.0219 107.0494 0.4026 109.028603 0.0443 111.044197 0.0413 121.028503 0.0284 123.043701 0.0671 135.0439 0.6553 136.051498 0.12 137.059799 0.0301 153.069702 0.061 157.064194 0.0363 161.059402 0.0514 171.079697 0.036 173.060104 0.0654 174.063293 0.031 181.063797 0.1271 185.059204 0.0243 197.059402 0.0492 198.066299 0.1082 199.074799 0.2513 209.059494 0.0541 226.061005 0.0617 227.069305 0.1441 228.073898 0.0263 243.065201 0.0394 244.072205 0.3863 245.080002 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639090 PEPMASS=455.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639090 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639090 SCANS=1 55.0187 0.0096 69.137199 0.0729 95.049301 0.0083 107.0494 0.6547 108.052696 0.0143 119.048897 0.0147 121.046898 0.0179 123.0439 0.0306 129.069595 0.0076 133.028198 0.0386 137.022995 0.036 141.069504 0.0092 145.064407 0.0097 147.061798 0.0218 153.069107 0.0111 157.064697 0.0114 169.064606 0.0243 171.0802 0.0149 181.064407 0.0514 187.075394 0.0069 197.059402 0.0412 198.064407 0.011 199.074997 0.1894 200.078201 0.0085 209.058701 0.0095 210.066696 0.0075 211.0746 0.0133 213.053207 0.0074 215.069901 0.3022 216.073196 0.0122 223.074295 0.0095 225.053894 0.0155 226.061905 0.011 227.069702 0.0982 228.076904 0.0285 239.069702 0.1196 240.075806 0.0076 241.048996 0.0211 251.069595 0.027 252.077103 0.0112 255.064697 0.055 261.090698 0.0082 267.064392 0.0241 273.09079 0.0107 287.105499 0.0075 289.084106 0.0113 297.0896 0.0134 313.085602 0.0071 315.100494 0.0188 329.079803 0.022 330.082794 0.0074 331.095612 0.0176 332.102997 0.0408 333.111115 0.0094 343.09549 0.0601 345.112396 0.0162 347.090393 0.0219 348.096588 0.0113 349.105804 0.0875 361.106293 0.0683 437.138306 0.0133 454.139709 0.0086 455.147308 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639091 PEPMASS=407.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639091 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639091 SCANS=1 69.120102 0.503 85.028801 0.227 97.0289 0.065 107.0495 0.1647 109.028397 0.0663 123.044197 0.2928 127.038902 0.0473 131.049301 0.0994 135.044006 0.3886 136.051895 0.0606 145.049805 0.069 147.044205 0.0737 159.043701 0.1029 160.051102 0.0542 173.059296 0.0462 199.075607 0.0855 241.085907 0.0666 244.073105 0.1941 245.079102 1.0 246.084305 0.0486 255.064896 0.0498 257.0802 0.916 269.080414 0.3371 281.080292 0.0783 287.091003 0.2921 311.090607 0.2235 353.101898 0.0844 371.111786 0.1598 389.120697 0.1961 407.133209 0.7769 END IONS BEGIN IONS TITLE=CCMSLIB00013639092 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639092 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639092 SCANS=1 55.019199 0.0304 56.0504 0.0308 70.066002 0.0466 70.597198 0.0116 98.060699 1.0 99.0541 0.0359 116.0709 0.4332 144.065506 0.3556 145.068802 0.012 162.075806 0.1219 END IONS BEGIN IONS TITLE=CCMSLIB00013639093 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639093 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639093 SCANS=1 53.039799 0.046 65.039299 0.0325 70.968002 0.0099 77.039101 0.0118 92.049896 0.0103 93.057602 0.0438 94.065498 0.2709 95.049599 0.068 105.044998 0.0233 120.044502 0.0852 138.054993 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639094 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639094 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639094 SCANS=1 60.056301 0.5016 70.065697 0.8251 70.940201 0.0132 72.081299 0.0499 88.076103 0.0038 97.076302 0.0101 98.060204 0.0057 112.086899 0.0706 113.070801 0.0072 114.1026 0.0161 115.086502 0.0168 116.070602 0.5587 130.097305 0.2185 133.096893 0.0047 140.081207 0.0038 141.065399 0.0048 157.113998 0.0436 158.091904 0.2049 159.075699 0.002 175.118301 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639095 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639095 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639095 SCANS=1 70.029503 0.0463 71.330704 0.0339 74.0242 1.0 87.055901 0.5492 88.039803 0.1189 116.034401 0.1556 133.060806 0.1172 END IONS BEGIN IONS TITLE=CCMSLIB00013639096 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Aspartic_acid_(L-) [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=CCMSLIB00013639096 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639096 SCANS=1 70.029297 0.0398 74.024101 1.0 88.039597 0.6725 116.034599 0.082 134.044403 0.0463 END IONS BEGIN IONS TITLE=CCMSLIB00013639097 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Biotin [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(CCCC(O)=O)[C@H]1[C@@]2([C@@](NC(=O)N2)(CS1)[H])[H] INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639097 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639097 SCANS=1 61.040501 0.0052 69.088898 0.0263 76.022301 0.0037 97.025597 0.0413 105.070297 0.009 108.081001 0.0043 113.042 0.0041 123.026604 0.0241 125.041901 0.0057 139.057693 0.0171 149.041794 0.0054 150.091507 0.0048 151.086502 0.0046 166.068497 0.032 167.052704 0.0223 184.079102 0.0215 185.075302 0.0036 192.047897 0.0087 199.089905 0.0243 209.074707 0.0241 227.0849 1.0 228.087997 0.031 245.095505 0.1869 END IONS BEGIN IONS TITLE=CCMSLIB00013639098 PEPMASS=215.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639098 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639098 SCANS=1 51.0242 0.0123 53.039398 0.2214 54.042801 0.0179 55.0186 0.0115 57.070702 0.0846 72.081398 0.0421 77.0392 0.0906 81.034103 0.0217 95.049698 0.4189 96.052803 0.0434 105.044899 0.15 106.048401 0.0169 141.000397 1.0 142.003494 0.1271 142.996307 0.0214 158.026794 0.6116 159.029907 0.0805 160.022705 0.0138 215.016296 0.0168 END IONS BEGIN IONS TITLE=CCMSLIB00013639099 PEPMASS=122.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639099 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639099 SCANS=1 58.996201 0.5752 76.022102 1.0 86.990303 0.3414 105.000702 0.2965 122.0271 0.0674 END IONS BEGIN IONS TITLE=CCMSLIB00013639100 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639100 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639100 SCANS=1 60.0816 0.0324 68.050201 0.0233 69.034203 0.2806 86.060501 0.2579 87.044502 1.0 88.047897 0.0247 104.088997 0.1758 END IONS BEGIN IONS TITLE=CCMSLIB00013639101 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639101 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639101 SCANS=1 56.050701 0.0325 71.430199 0.0135 84.045097 1.0 85.038597 0.0363 102.051903 0.2812 130.050201 0.2002 148.060699 0.0544 END IONS BEGIN IONS TITLE=CCMSLIB00013639102 PEPMASS=147.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639102 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639102 SCANS=1 84.044899 1.0 101.071404 0.0805 130.049805 0.7939 END IONS BEGIN IONS TITLE=CCMSLIB00013639103 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639103 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639103 SCANS=1 82.0532 0.0095 83.060898 0.039 93.045303 0.0266 95.060799 0.0675 110.0653 1.0059 111.065201 0.0296 156.076508 0.2033 END IONS BEGIN IONS TITLE=CCMSLIB00013639104 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639104 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639104 SCANS=1 69.070602 0.1355 70.607498 0.0594 86.097 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639106 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639106 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639106 SCANS=1 71.2481 0.2248 84.081398 1.0 130.086304 0.3914 END IONS BEGIN IONS TITLE=CCMSLIB00013639107 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Methionine_(L-) [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=CCMSLIB00013639107 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639107 SCANS=1 56.0508 0.7953 61.011501 0.3868 70.7248 0.0203 74.042503 0.1093 84.044899 0.0253 85.029198 0.0227 87.026703 0.0912 102.055397 0.2417 104.053101 1.0 105.046799 0.0246 133.036102 0.6792 150.057999 0.1289 END IONS BEGIN IONS TITLE=CCMSLIB00013639109 PEPMASS=133.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639109 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639109 SCANS=1 70.065697 1.0 71.245697 0.0594 115.086601 0.0397 116.070602 0.3624 END IONS BEGIN IONS TITLE=CCMSLIB00013639110 PEPMASS=220.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639110 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639110 SCANS=1 57.070801 0.0304 59.0499 0.0292 67.055099 0.0207 69.070702 0.0313 70.029404 0.0187 70.584503 0.0223 72.045097 0.0853 73.029198 0.0177 85.065399 0.0786 87.081001 0.0225 90.055199 1.0 95.049599 0.0433 98.024002 0.1016 100.039803 0.0186 103.075798 0.0737 113.059898 0.0212 116.034302 0.1517 124.075798 0.1028 142.086197 0.0534 160.096603 0.0223 166.086197 0.0262 174.111893 0.0257 184.096603 0.2495 202.107193 0.3901 203.110107 0.0173 220.117599 0.4717 END IONS BEGIN IONS TITLE=CCMSLIB00013639111 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639111 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639111 SCANS=1 70.959801 0.0046 79.055397 0.0028 91.054802 0.0029 93.070198 0.0056 103.051201 0.0358 107.0494 0.0182 120.080902 1.0 121.079697 0.0443 131.049194 0.0296 149.059601 0.0137 166.086197 0.0379 END IONS BEGIN IONS TITLE=CCMSLIB00013639112 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Proline_(L-) [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=CCMSLIB00013639112 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639112 SCANS=1 70.065903 1.0 70.994301 0.03 116.0709 0.2352 END IONS BEGIN IONS TITLE=CCMSLIB00013639113 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Serine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(O)=O)(CO)N INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639113 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639113 SCANS=1 60.045799 1.0 70.029602 0.0247 88.0401 0.1371 106.050499 0.05 END IONS BEGIN IONS TITLE=CCMSLIB00013639114 PEPMASS=183.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639114 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639114 SCANS=1 57.034199 0.1203 61.0294 0.1507 69.034401 1.0 83.049599 0.3366 85.029099 0.2702 87.044601 0.1556 99.044403 0.154 103.039597 0.0985 111.044197 0.3037 113.964104 0.1452 129.054703 0.2918 147.064896 0.0799 END IONS BEGIN IONS TITLE=CCMSLIB00013639115 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639115 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639115 SCANS=1 71.254997 0.0051 175.032501 0.0473 202.043396 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639116 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Threonine_(L-) [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H](C)O)(C(O)=O)N INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639116 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639116 SCANS=1 56.050301 0.59 57.034302 0.0328 74.060699 1.0 84.044998 0.0519 102.055298 0.2631 120.065598 0.0588 END IONS BEGIN IONS TITLE=CCMSLIB00013639117 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639117 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639117 SCANS=1 70.498199 0.01 91.054802 0.1024 95.049599 0.0424 119.049202 0.2295 120.052597 0.0104 121.064903 0.0114 123.043999 0.3824 124.047401 0.0124 136.0755 1.0 137.078903 0.0319 147.043793 0.1759 165.054199 0.4493 166.057693 0.0181 182.080902 0.0572 END IONS BEGIN IONS TITLE=CCMSLIB00013639118 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639118 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639118 SCANS=1 53.039398 0.0136 55.055 0.097 59.0737 0.0093 69.522598 0.0644 72.081398 1.0 73.084702 0.0236 95.049698 0.0083 118.075798 0.0912 END IONS BEGIN IONS TITLE=CCMSLIB00013639119 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639119 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639119 SCANS=1 107.0494 0.5333 121.028297 0.0296 135.043793 0.0424 149.022903 0.5824 153.017807 1.0 167.033401 0.0799 195.028305 0.1496 197.058899 0.0306 215.069702 0.5241 243.064499 0.7768 244.066895 0.0319 271.059509 0.3224 289.069794 0.3508 END IONS BEGIN IONS TITLE=CCMSLIB00013639120 PEPMASS=435.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639120 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639120 SCANS=1 69.194199 0.0606 73.029503 0.1067 303.049011 1.0 304.052399 0.0611 END IONS BEGIN IONS TITLE=CCMSLIB00013639121 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639121 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639121 SCANS=1 70.623802 0.0207 95.0494 0.0157 119.049301 0.031 123.044098 0.5338 139.038803 1.0 140.042099 0.0308 143.049194 0.0149 147.0439 0.1691 151.038803 0.0298 161.059494 0.0466 163.038605 0.0198 165.054398 0.1733 169.049301 0.0178 179.070099 0.0266 189.054398 0.0147 207.065002 0.082 249.0755 0.0227 273.07431 0.0205 291.085602 0.1491 END IONS BEGIN IONS TITLE=CCMSLIB00013639122 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639122 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639122 SCANS=1 70.614304 0.0226 95.049599 0.0208 119.049202 0.0208 123.044197 0.5327 124.0476 0.0104 127.0392 0.0102 139.038803 1.0 140.042206 0.0336 143.049103 0.0107 147.0439 0.1621 151.038696 0.0273 161.059402 0.0489 163.038498 0.016 165.054398 0.2095 169.049393 0.026 179.070206 0.0254 181.048798 0.0105 189.054596 0.015 207.065002 0.0814 249.074799 0.0132 273.075287 0.0233 291.085785 0.1724 END IONS BEGIN IONS TITLE=CCMSLIB00013639123 PEPMASS=287.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639123 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639123 SCANS=1 70.535301 0.0078 111.007599 0.0081 121.028099 0.026 153.018295 0.0361 165.017593 0.0167 183.028198 0.009 213.054001 0.0135 241.048798 0.0099 258.051788 0.011 287.054291 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639124 PEPMASS=465.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639124 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639124 SCANS=1 69.0345 0.0178 85.028702 0.0778 97.028603 0.0251 127.038803 0.0203 145.049103 0.0182 229.048996 0.0174 257.044006 0.0161 303.048309 1.0 304.05249 0.0514 358.568512 0.0403 465.101196 0.0198 END IONS BEGIN IONS TITLE=CCMSLIB00013639125 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639125 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639125 SCANS=1 65.0392 0.1003 67.055199 0.0654 68.997704 0.1317 71.069397 0.0735 95.0494 0.0692 110.036301 0.2116 125.0597 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639126 PEPMASS=289.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639126 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639126 SCANS=1 67.018402 0.0072 68.997704 0.0068 70.9991 0.011 89.039101 0.0088 111.026001 0.03 117.033401 0.0281 123.043999 0.0218 135.043793 0.0548 139.038498 0.0095 145.028 0.0661 151.038193 0.0079 153.017807 0.6177 154.021103 0.0073 159.043396 0.0043 161.059204 0.0064 163.038498 0.4863 164.041504 0.0134 171.027603 0.0198 179.0336 0.0459 187.038605 0.0184 205.048996 0.0089 247.059296 0.0053 271.059296 0.026 289.069702 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639127 PEPMASS=581.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639127 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639127 SCANS=1 71.027802 0.5026 85.0289 0.574 129.054703 0.207 147.043793 0.1493 153.017899 0.2537 195.028503 0.4144 219.028305 0.2001 263.053986 0.105 273.074799 1.0 285.0755 0.1251 315.085785 0.2587 339.085602 0.141 401.121307 0.1474 417.11731 0.2334 419.132202 0.279 435.127808 0.394 581.180908 0.1216 END IONS BEGIN IONS TITLE=CCMSLIB00013639128 PEPMASS=303.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639128 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639128 SCANS=1 68.997803 0.0043 70.7631 0.0079 111.007599 0.0092 121.028503 0.0108 137.022995 0.0305 149.022797 0.0046 153.017807 0.038 163.038406 0.0054 165.0177 0.0247 173.059402 0.0036 183.028305 0.0077 201.054001 0.0157 229.048904 0.0476 247.059097 0.008 257.042999 0.0307 274.0466 0.0119 285.038391 0.015 303.049011 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639129 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639129 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639129 SCANS=1 69.159103 0.1918 71.049797 0.171 85.0289 0.2197 129.054993 0.0729 147.065308 0.034 303.049896 1.0 304.052704 0.0448 449.106415 0.036 END IONS BEGIN IONS TITLE=CCMSLIB00013639130 PEPMASS=611.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639130 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639130 SCANS=1 57.034599 0.0144 71.050201 0.0904 85.028702 0.1446 129.054306 0.0376 147.064606 0.0158 229.050507 0.0112 303.049194 1.0 304.052612 0.0466 465.100891 0.1446 611.158875 0.0278 END IONS BEGIN IONS TITLE=CCMSLIB00013639131 PEPMASS=209.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639131 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639131 SCANS=1 70.748299 0.0159 103.054497 0.2666 105.033699 0.247 131.049194 1.0 132.052307 0.0398 181.100906 0.0347 191.084702 0.0516 209.095703 0.8131 END IONS BEGIN IONS TITLE=CCMSLIB00013639134 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639134 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639134 SCANS=1 70.504601 0.0191 103.054199 0.0155 132.056595 0.0185 148.051407 0.0532 163.074799 0.1648 176.046204 0.0258 191.070206 1.0 192.073105 0.066 208.072601 0.0385 209.077194 0.0184 END IONS BEGIN IONS TITLE=CCMSLIB00013639135 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639135 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639135 SCANS=1 79.055496 0.1448 107.0495 0.4119 110.036499 0.2399 125.060303 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639137 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639137 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639137 SCANS=1 89.039001 0.035 117.033501 0.0654 134.036102 0.0175 135.0439 0.0343 145.028107 0.0802 149.059296 0.088 163.038605 0.113 177.054001 1.0 178.057693 0.05 179.033493 0.0181 194.057007 0.0247 END IONS BEGIN IONS TITLE=CCMSLIB00013639138 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639138 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639138 SCANS=1 53.039398 0.0134 55.018902 0.0045 69.622299 0.0324 72.937798 0.0084 81.034203 0.1583 107.0131 0.0107 109.028702 0.8256 110.031998 0.015 113.963799 0.0112 127.0392 0.5945 128.042206 0.0089 131.974594 0.0062 137.034698 0.0069 153.018402 0.0047 155.033798 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639139 PEPMASS=169.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639139 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639139 SCANS=1 55.9352 0.0203 70.958504 0.0149 88.968903 0.023 95.049599 0.0172 127.039101 0.0342 128.950806 0.2981 133.028305 0.0215 146.971497 0.2097 151.039001 0.0719 169.0495 1.0 169.977097 0.0223 END IONS BEGIN IONS TITLE=CCMSLIB00013639140 PEPMASS=111.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639140 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639140 SCANS=1 65.039299 0.1522 82.041901 0.0169 93.033897 0.055 110.036499 0.0754 111.044403 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639141 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639141 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639141 SCANS=1 65.0392 0.2019 93.033897 0.3134 111.044296 1.0 139.038803 0.177 END IONS BEGIN IONS TITLE=CCMSLIB00013639142 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639142 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639142 SCANS=1 71.0495 0.4012 105.069801 0.027 123.043701 0.0524 133.064407 0.0992 151.074707 0.0304 155.033203 0.031 161.059204 0.1928 179.069504 0.0549 197.079895 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639143 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639143 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639143 SCANS=1 53.039299 0.0748 55.0186 0.0194 65.0392 0.0132 67.054802 0.0423 70.767097 0.0079 77.039101 0.0165 81.033997 0.0094 93.033699 0.005 95.0494 0.7505 96.052696 0.0196 105.044899 0.0399 113.9636 0.009 121.039398 0.0044 123.0439 1.0 124.047302 0.0279 125.022797 0.0158 140.046707 0.2981 141.050003 0.011 155.069794 0.3695 156.073196 0.0115 181.048904 0.0062 182.056107 0.0051 183.064606 0.1054 END IONS BEGIN IONS TITLE=CCMSLIB00013639146 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639146 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639146 SCANS=1 55.0187 0.6634 89.039101 0.0309 91.055 0.089 93.070396 0.0801 103.054604 0.1901 107.0495 0.0609 117.033699 0.1062 118.041298 0.0238 119.049202 0.044 121.064903 0.2451 131.049194 0.154 134.036194 0.0531 145.028198 0.2565 147.044006 0.069 148.051605 0.0596 149.059402 0.3806 153.054504 0.1268 159.049606 0.0488 163.057007 0.1294 166.062195 0.0544 176.046707 0.0469 177.054199 0.9836 178.058395 0.0487 181.067703 0.154 191.070007 0.4679 193.048996 0.0288 194.057404 0.0372 209.080505 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639147 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639147 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639147 SCANS=1 71.010696 0.0034 91.054703 0.0118 103.057999 0.038 109.0644 0.0018 119.049004 0.0186 123.044098 0.0063 131.048996 0.0036 137.059402 0.0375 147.043594 0.0633 148.047501 0.002 149.059402 0.0026 164.046402 0.0018 165.054092 0.0097 192.041 0.002 193.049103 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639148 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639148 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639148 SCANS=1 71.340202 0.006 89.039001 0.0119 105.033798 0.0148 107.049202 0.0055 117.0336 0.013 123.044098 0.0445 133.028305 0.1495 135.0439 0.0431 151.038895 0.0069 161.023102 0.0108 179.0336 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639150 PEPMASS=705.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Brandy_tannin_A [M+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=CCMSLIB00013639150 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639150 SCANS=1 70.762001 0.0361 85.028801 0.0384 97.028999 0.0212 163.002396 0.0565 209.008408 0.0448 253.047699 0.0153 281.043304 0.0264 293.044495 0.0191 302.00769 0.0247 303.013885 0.0898 309.039398 0.0428 319.023102 0.0211 321.039398 0.0241 325.035889 0.0268 335.019196 0.0261 337.033997 0.0952 339.048187 0.0171 347.020203 0.0209 349.033905 0.042 350.041107 0.0173 351.012512 0.0208 353.029785 0.1001 355.042603 0.0198 363.012512 0.0257 365.029205 0.1182 367.044586 0.0255 375.012085 0.0314 377.029205 0.0475 379.026703 0.044 381.023712 0.0633 391.005493 0.0253 393.024597 0.0902 395.039001 0.0352 403.004303 0.0257 405.024506 0.0519 406.997192 0.0249 409.019012 0.1213 411.033997 0.0237 421.019104 0.2604 422.021393 0.0161 423.034912 0.0545 434.991089 0.0207 437.013092 0.0343 439.029785 0.0785 446.995789 0.0403 449.014099 0.2448 465.009399 0.0389 467.059814 0.0165 474.992401 0.0387 487.035309 0.0175 495.055511 0.0711 539.045593 0.1825 615.096313 0.0529 641.080017 0.0433 659.087891 0.3314 660.090881 0.0232 687.118286 1.0 688.117798 0.0655 705.136414 0.4217 END IONS BEGIN IONS TITLE=CCMSLIB00013639151 PEPMASS=467.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=(1?R,3?R,5?R,8?S)-epi-Dihydrophaseic_acid_b-D-glucoside [M+Na]+ 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=CCMSLIB00013639151 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639151 SCANS=1 71.374199 0.0063 203.052505 0.0033 287.124603 0.016 305.134613 0.0045 449.177002 0.0255 467.187195 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639152 PEPMASS=364.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639152 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639152 SCANS=1 71.277901 0.0079 97.028702 0.0404 110.035103 0.0057 135.030106 0.0118 152.055893 1.0 153.050293 0.0297 364.06369 0.0454 END IONS BEGIN IONS TITLE=CCMSLIB00013639153 PEPMASS=349.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639153 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639153 SCANS=1 97.0289 0.0852 125.005699 0.0066 137.0457 1.0 138.048798 0.0164 233.065506 0.0054 287.962311 0.0056 END IONS BEGIN IONS TITLE=CCMSLIB00013639154 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639154 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639154 SCANS=1 97.029602 0.0732 136.061707 1.0 137.064804 0.0179 348.069397 0.2471 END IONS BEGIN IONS TITLE=CCMSLIB00013639158 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639158 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639158 SCANS=1 71.436699 0.0035 203.052094 0.024 305.083099 0.016 347.093994 0.0037 365.104309 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639159 PEPMASS=527.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639159 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639159 SCANS=1 203.052094 0.0101 347.094086 0.045 365.104401 0.0576 467.135101 0.0136 527.157104 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639160 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639160 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639160 SCANS=1 185.041702 0.0087 203.052094 0.0326 305.08371 0.0096 365.104797 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639162 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Saccharose [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=CCMSLIB00013639162 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639162 SCANS=1 71.4356 0.0033 185.041901 0.1931 186.0457 0.0054 203.052399 0.437 204.055801 0.0106 365.104614 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639163 PEPMASS=671.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639163 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639163 SCANS=1 69.070801 0.06 71.010902 0.1263 81.0709 0.0588 83.086197 0.0384 91.054802 0.0432 93.070503 0.1085 95.086304 0.1773 105.070396 0.1019 107.085899 0.1992 109.101601 0.2421 119.085899 0.3557 121.101402 0.1805 123.117203 0.0621 131.085602 0.1223 133.101303 0.2263 135.098694 0.1608 137.0961 0.05 143.085495 0.0764 145.101303 0.2283 147.116592 0.0795 149.132294 0.0891 153.018295 1.0 157.101303 0.091 159.117096 0.1255 161.132202 0.1362 163.148193 0.0939 171.116898 0.0542 173.132507 0.1706 175.148102 0.1766 177.145493 0.0928 185.132599 0.3958 187.148407 0.3754 189.163803 0.0862 191.143295 0.0795 197.132507 0.0522 199.148605 0.2077 201.163406 0.23 203.143295 0.1191 205.158707 0.0845 213.164307 0.0873 215.143402 0.041 217.158096 0.0663 233.153702 0.0468 235.132797 0.0581 245.153305 0.0762 249.149094 0.1613 263.162415 0.0411 353.248688 0.0429 371.258301 0.043 381.2789 0.054 391.300293 0.2572 409.309814 0.1243 419.295502 0.2321 437.30481 0.4042 438.310791 0.0453 455.315796 0.2681 465.300201 0.049 473.327393 0.0572 483.310089 0.1945 501.320587 0.7481 502.323395 0.08 607.330505 0.0417 625.336792 0.1166 635.324097 0.0846 653.330383 0.3172 671.343201 0.6487 END IONS BEGIN IONS TITLE=CCMSLIB00013639164 PEPMASS=833.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639164 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639164 SCANS=1 81.070396 0.079 95.085701 0.1158 105.070099 0.1165 107.085503 0.1679 109.101303 0.1263 119.085503 0.2499 121.100998 0.1426 131.085403 0.1263 133.100906 0.1906 135.116104 0.1186 145.100693 0.1821 147.116592 0.1265 153.017899 1.0 157.100494 0.0784 159.116104 0.0855 161.132004 0.0879 163.147293 0.0907 171.028198 0.0974 173.132004 0.1525 175.147598 0.1376 185.132004 0.287 187.147095 0.332 191.143097 0.0984 199.147705 0.1807 201.162598 0.2539 203.143799 0.126 213.162994 0.092 249.147598 0.1095 279.048798 0.1305 315.070099 0.8167 391.299011 0.1146 419.292603 0.1904 437.303497 0.3819 455.313904 0.3546 465.30249 0.0834 473.330597 0.0987 483.308197 0.2995 501.319 0.964 502.325989 0.0746 635.316406 0.0888 671.345398 0.1016 815.378296 0.391 816.382812 0.0903 833.388794 0.3468 END IONS BEGIN IONS TITLE=CCMSLIB00013639165 PEPMASS=833.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639165 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639165 SCANS=1 71.437302 0.0497 81.034103 0.0207 85.0289 0.0374 97.028702 0.0221 109.028702 0.0338 119.085403 0.0209 127.039001 0.0765 131.085693 0.0292 145.101196 0.026 147.116501 0.0203 153.018005 1.0 154.021393 0.026 161.132202 0.0279 171.072296 0.1521 173.132004 0.066 175.148102 0.0582 187.147995 0.033 189.126801 0.0231 191.143097 0.073 201.163605 0.0523 279.049591 0.0923 297.057892 0.0268 315.070709 0.4012 316.072693 0.0281 437.305695 0.0356 455.315887 0.0256 501.319885 0.1499 502.326385 0.0265 519.330872 0.0863 833.394714 0.0329 END IONS BEGIN IONS TITLE=CCMSLIB00013639166 PEPMASS=995.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]-28-O-[b-D-glucopyranosyl]bartogenic_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-INVVPUETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639166 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639166 SCANS=1 69.034698 0.0147 71.487999 0.0139 81.033897 0.0179 85.028801 0.0367 97.028801 0.0217 107.085899 0.0129 109.065002 0.0359 127.038803 0.0809 143.0336 0.0116 153.017899 1.0 154.021301 0.018 171.028595 0.1352 173.132095 0.0137 175.148407 0.0114 187.147903 0.0223 189.163803 0.0117 191.142395 0.0122 195.028595 0.0143 201.1633 0.0195 279.035004 0.1103 297.059814 0.0837 315.070496 0.5792 316.074402 0.0224 391.299805 0.0108 437.303192 0.02 455.313293 0.0279 473.324585 0.021 477.122803 0.109 483.307495 0.0202 501.318604 0.0609 519.329285 0.0678 520.33429 0.0105 779.355103 0.0113 797.366821 0.0287 815.39032 0.0244 833.390381 0.0309 END IONS BEGIN IONS TITLE=CCMSLIB00013639168 PEPMASS=519.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639168 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639168 SCANS=1 71.446602 0.3013 95.085701 0.3042 105.070198 0.2644 107.085602 0.375 119.085602 0.3894 131.085495 0.3248 133.100693 0.414 145.100693 0.3449 147.116501 0.283 161.131897 0.4314 173.132095 0.4412 175.1483 0.2472 187.147705 0.6007 189.144806 0.6076 191.142395 0.6694 201.1633 0.8459 203.179092 0.4077 235.132507 0.3336 247.168503 0.5724 253.1418 0.2917 437.30481 0.3822 455.313599 0.4221 483.30899 0.6552 501.319885 0.7112 519.328186 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639169 PEPMASS=519.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639169 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639169 SCANS=1 71.451302 0.625 187.147507 1.0 455.3125 0.7999 501.318909 0.8493 519.327515 0.7819 END IONS BEGIN IONS TITLE=CCMSLIB00013639170 PEPMASS=671.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639170 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639170 SCANS=1 69.580101 0.2703 81.070396 0.0423 93.070297 0.0474 95.085899 0.1125 105.070602 0.0983 107.086098 0.0746 109.101402 0.0658 119.0858 0.1871 121.101501 0.0639 131.085693 0.1243 133.100601 0.0544 143.059601 0.1168 145.101196 0.196 147.116806 0.0927 153.011703 1.0466 157.1008 0.0771 159.116592 0.1031 161.132294 0.0409 163.1483 0.0477 171.117004 0.1049 173.132401 0.1083 175.147797 0.063 183.117401 0.0433 185.132507 0.1683 187.130005 0.2416 189.145905 0.103 199.147995 0.0862 201.145706 0.1455 203.143097 0.1153 213.162994 0.038 215.1427 0.055 217.159302 0.0383 229.159393 0.04 249.149704 0.0631 389.282593 0.0521 407.294403 0.0602 419.292603 0.0847 435.289703 0.1568 437.309204 0.0443 447.290802 0.0721 453.299713 0.1989 465.299194 0.1069 471.309692 0.1742 483.309692 0.4216 501.320709 0.1882 635.322388 0.0675 653.32959 0.2461 671.339722 0.423 END IONS BEGIN IONS TITLE=CCMSLIB00013639171 PEPMASS=671.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639171 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639171 SCANS=1 55.0555 0.0352 67.054802 0.0318 69.070503 0.047 71.445999 0.033 79.054901 0.0354 81.070503 0.0838 83.086098 0.0489 91.054802 0.0316 93.070297 0.0693 95.085999 0.1566 105.070396 0.1043 107.085701 0.2109 109.101501 0.226 119.0858 0.3354 121.101402 0.2094 123.1166 0.0703 125.096497 0.0333 131.085693 0.1202 133.101303 0.1992 135.098404 0.1737 137.096207 0.045 143.059601 0.0734 145.101303 0.2094 147.116699 0.1155 149.132599 0.0601 153.018295 1.0 154.022202 0.036 157.100998 0.0651 159.117096 0.1339 161.132401 0.1496 163.130005 0.1081 171.072601 0.097 173.132599 0.1964 175.147903 0.1626 177.145401 0.1725 183.117096 0.0436 185.132599 0.3694 187.1483 0.4219 189.145493 0.1624 191.143097 0.1191 193.1604 0.0304 197.133301 0.0327 199.1483 0.1747 201.146103 0.3072 203.160599 0.1812 205.159195 0.0809 211.147995 0.0284 213.164093 0.1073 215.160797 0.0736 217.159195 0.0894 219.174393 0.0476 225.162994 0.0285 227.179092 0.0343 229.158905 0.0338 231.137604 0.0287 233.152695 0.0289 235.133499 0.0497 245.154007 0.0452 247.169403 0.0558 249.148895 0.2606 253.194199 0.0358 261.148804 0.036 263.164886 0.0324 307.243286 0.0413 353.247711 0.0542 363.268005 0.0281 371.258606 0.0797 373.288513 0.0393 381.279114 0.0693 391.299805 0.2296 393.316193 0.0478 409.310486 0.1545 419.294708 0.1437 427.281403 0.0342 437.305695 0.5155 438.308502 0.0437 439.319794 0.0314 455.315887 0.3651 456.319397 0.0415 483.311188 0.1089 501.321289 0.9093 502.32489 0.1001 542.34491 0.0309 591.332825 0.0585 607.328003 0.0638 625.336792 0.1866 626.337708 0.0283 635.319397 0.113 653.333191 0.1169 671.401672 0.8398 END IONS BEGIN IONS TITLE=CCMSLIB00013639172 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639172 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639172 SCANS=1 55.055401 0.0395 69.070503 0.0521 70.553101 0.1281 81.070396 0.1069 83.067703 0.1061 91.054604 0.0445 93.070198 0.0791 95.085701 0.1581 105.070297 0.0987 107.085602 0.2242 109.101501 0.1031 111.080704 0.0399 119.085503 0.2322 121.101196 0.1394 123.116798 0.0514 125.095901 0.0516 131.085495 0.0921 133.100998 0.1786 135.116592 0.0743 145.100906 0.1463 147.116394 0.1009 149.132202 0.0634 153.017502 0.1031 157.100601 0.0395 159.116501 0.1662 161.132294 0.157 163.147797 0.0543 171.116592 0.0507 173.132095 0.1333 175.147507 0.1003 185.132202 0.163 187.147705 0.2564 189.163406 0.102 199.148102 0.1027 201.163406 0.2004 203.160904 0.14 205.158096 0.0476 213.163193 0.0958 215.135895 0.0726 217.158295 0.0359 219.173904 0.0557 239.179504 0.0374 241.194 0.0369 247.168594 0.0463 249.148193 0.0908 259.168396 0.0415 405.313812 0.1234 407.332489 0.0642 411.2883 0.0362 423.325195 0.081 433.308197 0.0791 451.318909 0.3077 452.327209 0.044 469.329987 1.0 470.332611 0.0871 487.3396 0.0559 639.347778 0.0369 657.359802 0.3179 END IONS BEGIN IONS TITLE=CCMSLIB00013639173 PEPMASS=819.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639173 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639173 SCANS=1 81.033997 0.0184 85.028702 0.0296 93.07 0.0185 95.085701 0.0267 105.070099 0.0197 107.085403 0.0456 109.028397 0.0284 119.085297 0.0337 121.100998 0.029 127.038803 0.0718 131.085007 0.0182 133.100693 0.0315 145.1008 0.0382 147.116104 0.019 153.017807 1.0 154.020905 0.0179 159.116104 0.0214 161.132004 0.021 171.028305 0.125 173.132095 0.034 175.147995 0.0283 185.131897 0.0376 187.1483 0.0823 189.163101 0.0356 191.141907 0.0194 199.147293 0.0278 201.163406 0.0678 203.160995 0.058 205.1586 0.0257 213.163406 0.0178 279.048615 0.0258 297.059906 0.0423 315.070496 0.3716 316.07431 0.0207 405.313507 0.0362 407.327087 0.0219 423.324402 0.0184 443.350311 0.0229 451.319305 0.1286 469.329895 0.1047 470.333313 0.021 487.339294 0.0643 505.350311 0.1264 801.391296 0.0232 819.415771 0.0207 END IONS BEGIN IONS TITLE=CCMSLIB00013639174 PEPMASS=819.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639174 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639174 SCANS=1 69.034599 0.0159 71.2873 0.0313 81.033897 0.0187 83.067497 0.0309 85.028702 0.0274 93.070099 0.0249 95.085602 0.0337 97.028397 0.0244 105.07 0.0267 107.085403 0.0322 109.064796 0.0571 119.085503 0.0294 121.101303 0.0173 125.059402 0.0274 127.038696 0.0854 131.085403 0.0173 133.100494 0.0189 135.116501 0.0162 143.033401 0.0163 145.100693 0.0218 147.116302 0.0215 149.132507 0.0119 153.022995 1.016 154.021301 0.029 157.100693 0.0154 159.116196 0.0227 161.131607 0.016 163.147995 0.009 171.028 0.1217 173.132507 0.0275 175.147598 0.0255 185.130707 0.0182 187.147507 0.0287 189.164307 0.0126 199.147293 0.0152 201.163101 0.0347 203.160294 0.023 205.157303 0.0219 213.161697 0.0113 227.177399 0.0101 247.169205 0.0121 249.146805 0.02 279.049103 0.0341 297.060089 0.0572 315.070892 0.4126 316.070892 0.0171 333.081512 0.0173 405.313599 0.0276 423.32489 0.0109 433.305511 0.0155 451.318207 0.065 452.323303 0.0111 469.32901 0.1962 470.331604 0.0147 487.339905 0.057 505.350189 0.0601 687.569824 0.009 801.39502 0.0304 819.40802 0.0851 END IONS BEGIN IONS TITLE=CCMSLIB00013639175 PEPMASS=505.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639175 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639175 SCANS=1 81.070602 0.1267 95.085899 0.2449 105.070602 0.1898 107.085602 0.201 109.1017 0.1052 119.0858 0.2808 121.101196 0.1009 131.085602 0.1538 133.101196 0.2025 135.116699 0.082 145.101303 0.2362 147.116806 0.1971 149.133102 0.0912 159.116699 0.154 161.132401 0.1884 163.1483 0.1518 173.132599 0.3071 175.147903 0.2344 177.164093 0.1993 185.132202 0.1256 187.1483 0.5074 189.163498 0.1628 191.143402 0.2135 199.147293 0.1319 201.163895 0.3783 203.161407 0.5305 205.159195 0.3728 209.154007 0.1202 213.1633 0.086 221.154404 0.1052 405.315399 0.1115 423.327209 0.0862 443.354095 0.099 451.321991 0.194 469.328796 0.2473 485.234589 0.1366 487.341705 0.1227 505.35199 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639176 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639176 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639176 SCANS=1 81.070396 0.0538 93.070297 0.0595 95.0858 0.0916 105.07 0.0694 107.085701 0.1139 109.101501 0.0412 119.085602 0.1448 121.100899 0.085 123.117203 0.0416 125.096001 0.0456 131.085098 0.0656 133.100998 0.1188 135.116592 0.0531 145.100998 0.1262 147.116501 0.0679 153.018005 0.3246 159.116806 0.0833 161.132294 0.0571 173.132095 0.1103 175.147507 0.0869 185.131897 0.1312 187.147995 0.1685 189.163696 0.0729 191.143097 0.0537 199.1474 0.0663 201.163498 0.1875 203.161102 0.108 205.158401 0.0905 213.1633 0.0642 217.159103 0.0395 219.173599 0.042 249.149002 0.0668 405.314209 0.1071 407.329803 0.0618 423.326111 0.0712 433.310486 0.0444 451.320587 0.1639 452.322815 0.0397 469.329987 1.0 470.333496 0.1084 639.349426 0.0511 657.359497 0.1277 END IONS BEGIN IONS TITLE=CCMSLIB00013639177 PEPMASS=698.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639177 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639177 SCANS=1 71.451401 0.0913 81.070602 0.0892 95.085899 0.1706 105.070099 0.1338 107.0858 0.2558 109.101196 0.1735 119.085602 0.3566 121.101303 0.2097 131.085205 0.1518 133.100998 0.1901 135.116501 0.1353 145.100998 0.2502 147.116104 0.0999 157.101105 0.085 159.116501 0.152 161.131897 0.1385 163.147903 0.1003 171.116806 0.0916 173.132004 0.2781 175.148193 0.3045 177.163193 0.0941 185.132004 0.2709 187.147995 0.4049 189.145493 0.2383 191.142899 0.1428 199.147598 0.1955 201.163406 0.2784 203.160797 0.2532 205.158493 0.0845 213.163605 0.1353 247.170197 0.0929 249.148193 0.2528 259.168793 0.0973 391.298615 0.2628 409.310394 0.2794 419.295197 0.1404 437.304596 0.33 455.314697 0.5217 473.323212 0.6449 483.310211 0.1094 501.320312 0.7934 519.330322 1.0 635.376099 0.12 698.407593 0.9283 END IONS BEGIN IONS TITLE=CCMSLIB00013639178 PEPMASS=819.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639178 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639178 SCANS=1 67.054703 0.069 69.070396 0.0797 71.450699 0.0625 81.070297 0.1994 83.067703 0.506 93.070198 0.2086 95.067596 0.506 105.070198 0.2634 107.085701 0.4523 109.101196 0.2133 119.085503 0.4537 121.101097 0.232 123.1166 0.088 125.0961 0.1595 131.085403 0.201 133.101196 0.338 135.116592 0.1374 143.085403 0.0614 145.100906 0.3092 147.116394 0.2437 149.132294 0.2221 153.018005 0.0801 157.100906 0.1265 159.116394 0.2803 161.132095 0.3632 163.147705 0.1079 171.072495 0.1408 173.132202 0.2885 175.147705 0.2587 177.1633 0.1093 185.132095 0.2964 187.147507 0.3138 189.163498 0.199 191.142899 0.1004 199.147903 0.1985 201.163605 0.575 203.160995 0.3712 205.1586 0.1927 213.163605 0.1265 215.179794 0.0702 217.158401 0.071 221.153503 0.1677 231.174698 0.072 245.153397 0.085 247.169296 0.136 249.1483 0.1059 369.280487 0.054 405.315094 0.1865 407.32959 0.0553 423.325287 0.2072 433.310394 0.0755 441.336304 0.0689 451.320709 0.3645 469.330994 1.0 470.334015 0.084 487.341705 0.1854 631.383179 0.3838 819.41217 0.8395 END IONS BEGIN IONS TITLE=CCMSLIB00013639179 PEPMASS=819.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639179 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639179 SCANS=1 69.070602 0.0642 71.446899 0.0755 81.070396 0.1817 83.068001 0.1515 91.054497 0.0746 93.070396 0.15 95.067497 0.4135 105.070198 0.2386 107.085701 0.3943 109.101402 0.2381 111.080597 0.0593 119.085701 0.4865 121.101303 0.2269 123.1166 0.1323 125.0961 0.1148 131.085495 0.2526 133.101196 0.3586 135.116501 0.1245 143.0858 0.1203 145.101196 0.3659 147.116302 0.2574 149.132202 0.151 151.111496 0.0521 153.018204 0.2687 157.100494 0.1676 159.117203 0.2912 161.131897 0.271 163.147995 0.1217 171.072495 0.1657 173.132294 0.3015 175.147797 0.269 177.163406 0.0896 183.116699 0.1057 185.132294 0.438 187.147903 0.6144 189.163696 0.1811 191.143097 0.0822 197.132599 0.0968 199.148102 0.2647 201.163101 0.408 203.160706 0.3973 205.157806 0.1891 213.163406 0.1883 215.137894 0.2169 217.158493 0.1121 219.1745 0.1014 225.163605 0.0549 231.174103 0.0732 239.179596 0.063 245.152695 0.0743 247.168701 0.0998 249.148605 0.1289 253.193604 0.053 405.314606 0.4343 407.331207 0.1216 411.287292 0.0659 423.325592 0.1515 425.340088 0.0648 433.309814 0.1638 439.319214 0.0814 451.320099 0.9076 452.323608 0.0858 469.330292 1.0 470.335297 0.1644 487.338104 0.1855 631.381775 0.711 632.388428 0.1304 801.409912 0.0816 819.409302 0.2342 END IONS BEGIN IONS TITLE=CCMSLIB00013639181 PEPMASS=503.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639181 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639181 SCANS=1 95.085602 0.1715 119.085403 0.2535 133.101196 0.236 147.116898 0.1685 161.131805 0.1469 163.111298 0.1939 173.132294 0.1581 175.147903 0.1803 187.147995 0.3023 201.163605 0.3277 203.179398 0.173 429.298706 0.2443 439.321289 0.2163 467.313812 0.2854 485.324799 0.4488 486.327087 0.1506 503.335114 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639182 PEPMASS=655.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639182 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639182 SCANS=1 69.189499 0.5138 81.070297 0.1363 93.07 0.1113 95.067703 0.2672 105.070297 0.1318 107.085701 0.1899 109.101402 0.1239 119.085602 0.2529 121.101097 0.1142 123.0802 0.0613 127.039101 0.0665 131.085403 0.1364 133.100998 0.2344 143.0336 0.0635 145.100906 0.1583 147.116699 0.0962 149.132599 0.0677 153.018097 0.9133 157.100693 0.0704 159.116592 0.1306 161.132294 0.0895 163.148102 0.0632 171.117599 0.0555 173.132294 0.1303 175.148407 0.1301 185.132294 0.1969 187.148407 0.1772 189.163696 0.0735 191.142807 0.0771 199.147705 0.0834 201.163605 0.1199 203.143005 0.1707 213.163605 0.0864 215.142807 0.0577 217.157806 0.0743 245.152496 0.0626 247.169205 0.0621 249.149002 0.1505 403.299896 0.0617 421.310913 0.1477 439.322601 0.0561 449.303986 0.1654 467.316589 0.5945 485.3255 0.3259 637.337097 0.2488 655.344116 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639185 PEPMASS=981.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639185 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639185 SCANS=1 69.034401 0.0114 71.445602 0.0129 81.052002 0.0366 83.0494 0.0223 85.028503 0.0333 93.070396 0.0144 95.085503 0.0298 97.028603 0.0231 105.069901 0.0213 107.085297 0.04 109.064796 0.048 119.085197 0.036 121.100998 0.0186 123.1166 0.0102 125.059303 0.024 127.038597 0.0792 131.085098 0.0124 133.100601 0.0334 135.115997 0.01 143.033295 0.018 145.100693 0.0275 147.116394 0.016 149.132202 0.0141 153.0177 1.0 154.020996 0.0169 157.1008 0.0114 159.116394 0.0229 161.1315 0.028 171.028198 0.1287 173.132004 0.0242 175.147705 0.0239 177.1633 0.0128 185.131897 0.0204 187.147202 0.0455 189.162903 0.0163 199.147705 0.0224 201.162796 0.0452 203.160995 0.0384 205.158295 0.0124 213.163696 0.0177 215.179398 0.0099 217.158005 0.0107 247.169006 0.0097 279.049408 0.0304 297.058899 0.0478 315.070709 0.2769 316.073303 0.0117 333.081085 0.0132 405.315399 0.0267 423.326294 0.0169 433.310913 0.0097 451.320312 0.0547 469.329407 0.0931 477.123199 0.0321 487.340698 0.05 505.352112 0.0513 631.383728 0.0124 765.381287 0.0174 783.393311 0.0122 801.404785 0.0505 819.414795 0.1305 820.413818 0.0122 963.456604 0.0134 981.464905 0.1794 982.466614 0.0259 END IONS BEGIN IONS TITLE=CCMSLIB00013639186 PEPMASS=819.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639186 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639186 SCANS=1 70.648903 0.1313 81.070503 0.0585 83.0495 0.0371 95.086098 0.0845 105.070396 0.0771 107.0858 0.1219 119.085899 0.1051 121.101402 0.05 123.116699 0.0344 127.039497 0.0473 131.085495 0.0469 133.101196 0.1011 135.117401 0.0401 145.101303 0.083 147.116898 0.0629 149.132507 0.052 153.018295 0.9132 159.116592 0.0674 161.132706 0.0709 171.028503 0.0865 173.132202 0.0951 175.148499 0.0938 177.163406 0.0525 185.132095 0.0928 187.148499 0.135 189.162903 0.0932 191.142807 0.0358 199.147797 0.0545 201.164093 0.1344 203.160904 0.0982 205.159195 0.0633 213.164307 0.0844 217.157394 0.0412 221.153503 0.0452 231.174805 0.0366 245.154007 0.0335 249.149307 0.0603 315.071198 0.2483 405.314697 0.1342 407.331604 0.0579 423.324402 0.1007 433.310791 0.0493 451.320404 0.1492 469.331085 0.4465 470.335205 0.0349 487.341888 0.0669 505.3508 0.0523 639.35083 0.0998 657.361816 1.0 658.365723 0.1174 801.420227 0.0437 819.4104 0.1494 END IONS BEGIN IONS TITLE=CCMSLIB00013639187 PEPMASS=819.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639187 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639187 SCANS=1 67.054901 0.0673 69.070602 0.074 71.516197 0.0548 81.070396 0.1627 83.067703 0.4501 93.070198 0.1427 95.067802 0.3019 105.070099 0.1555 107.085899 0.3574 109.101402 0.1607 119.085602 0.3689 121.101196 0.1545 123.116898 0.0864 125.096001 0.1023 131.085495 0.1458 133.100998 0.265 135.116501 0.1118 137.096207 0.0546 143.085297 0.072 145.101196 0.2131 147.116501 0.204 149.132401 0.1434 153.017899 0.1051 157.100998 0.0734 159.116806 0.207 161.132294 0.2768 163.148102 0.1163 171.072906 0.1878 173.132507 0.2473 175.147705 0.2021 177.163696 0.0778 183.116699 0.0466 185.132401 0.2252 187.147598 0.2797 189.164001 0.1353 191.142395 0.1025 199.148102 0.1734 201.163895 0.446 203.161102 0.3243 205.157501 0.2037 213.163406 0.1305 214.089005 0.1755 215.180603 0.0707 217.1586 0.0737 219.174698 0.0958 221.153595 0.1532 231.173798 0.0404 239.178802 0.0431 245.153595 0.0459 247.169205 0.1144 249.148605 0.0878 369.276703 0.0647 387.30191 0.0603 405.315491 0.2441 407.328308 0.0526 411.291992 0.05 423.325104 0.1611 425.343903 0.047 433.310303 0.0963 441.335785 0.0627 451.320496 0.4815 469.364685 1.0513 487.34201 0.1931 631.382385 0.396 657.358398 0.0533 819.413025 0.9081 END IONS BEGIN IONS TITLE=CCMSLIB00013639188 PEPMASS=981.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639188 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639188 SCANS=1 69.157898 0.0732 81.052101 0.0383 83.049301 0.0137 85.028603 0.0301 93.070297 0.0147 95.085602 0.0234 97.028503 0.0168 105.069901 0.013 107.085503 0.0324 109.028397 0.0338 119.085503 0.0317 121.100998 0.0174 125.0597 0.0249 127.038696 0.0817 131.085403 0.0109 133.100906 0.0244 135.116898 0.013 143.033493 0.0144 145.100906 0.0209 147.116592 0.022 149.131699 0.0145 153.017807 1.0 154.021301 0.0147 159.116699 0.0182 161.132202 0.0257 163.147797 0.0121 171.028397 0.1256 173.132401 0.021 175.147797 0.0247 177.163498 0.0153 185.132004 0.0213 187.147903 0.0341 189.163101 0.0182 199.147995 0.0262 201.163193 0.0475 203.160995 0.0348 205.157593 0.0171 213.164307 0.0144 219.173492 0.0109 247.169693 0.0158 249.148193 0.0114 279.049896 0.0266 297.060486 0.0614 315.069885 0.2672 316.073914 0.0136 333.080902 0.0127 405.314514 0.028 423.326996 0.0149 433.312714 0.0119 451.321198 0.0406 469.329498 0.0819 477.124298 0.0241 487.342499 0.0429 505.352295 0.0391 631.383728 0.0126 765.387878 0.0134 801.405579 0.0488 819.411987 0.0933 820.41748 0.0235 981.466614 0.136 END IONS BEGIN IONS TITLE=CCMSLIB00013639189 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639189 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639189 SCANS=1 55.0555 0.0608 69.070396 0.0585 70.619797 0.1769 81.070099 0.1613 83.067703 0.1602 93.070099 0.1567 95.085701 0.2805 105.070099 0.1954 107.085503 0.3337 109.101196 0.2044 119.085503 0.357 121.100998 0.1859 123.116302 0.0939 125.095901 0.0763 131.085297 0.1553 133.100693 0.2873 135.116394 0.0839 143.084793 0.0623 145.100693 0.2278 147.116592 0.1825 149.132599 0.0852 153.024002 1.0578 157.1008 0.0977 159.116592 0.2089 161.1315 0.2025 163.1483 0.0965 171.116592 0.085 173.132004 0.2353 175.147507 0.2223 177.163193 0.0782 185.132004 0.2305 187.147507 0.3837 189.162994 0.1695 191.143097 0.0604 197.130905 0.0646 199.147598 0.2224 201.162903 0.3125 203.161194 0.159 205.158295 0.073 213.162903 0.1564 215.177994 0.0761 221.154404 0.0621 225.162292 0.0523 227.178604 0.0484 231.174194 0.0564 239.180206 0.0513 245.152603 0.0591 247.1689 0.0535 249.147797 0.0909 259.168488 0.0966 387.300293 0.0497 405.313904 0.2968 407.328003 0.1163 423.32489 0.1228 433.307709 0.0912 451.319214 0.3821 452.322906 0.0514 469.329498 0.8863 470.333496 0.1592 487.343109 0.0804 639.348022 0.1987 657.359314 0.9225 END IONS BEGIN IONS TITLE=CCMSLIB00013639190 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639190 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639190 SCANS=1 55.055302 0.046 67.054901 0.0446 69.070297 0.04 71.435303 0.0722 81.070198 0.1464 83.068001 0.4196 91.054604 0.0444 93.07 0.1482 95.067497 0.2787 105.07 0.1695 107.085403 0.3094 109.101196 0.154 119.085403 0.3045 121.100998 0.1482 123.098297 0.1096 125.095703 0.1265 131.085602 0.1153 133.1008 0.1703 135.116394 0.0781 143.085007 0.0625 145.100693 0.1752 147.116302 0.1617 149.131699 0.1159 153.017899 0.0676 157.1008 0.0461 159.116196 0.1733 161.131897 0.24 163.147797 0.0594 171.116501 0.0463 173.131805 0.1656 175.147705 0.1247 177.163498 0.053 185.132095 0.1972 187.147202 0.1999 189.163193 0.0904 191.142197 0.0575 199.147797 0.1233 201.163406 0.2612 203.161194 0.1481 205.158203 0.057 213.162994 0.0683 215.178101 0.0397 217.158401 0.0505 219.173706 0.0428 221.153397 0.0469 227.179504 0.0354 231.173798 0.0404 245.152695 0.0534 247.167999 0.038 249.148193 0.0709 405.314087 0.1172 423.3237 0.0746 433.309204 0.0566 451.319885 0.1416 469.327515 1.0 470.332092 0.0944 487.34021 0.0797 657.361084 0.7402 END IONS BEGIN IONS TITLE=CCMSLIB00013639191 PEPMASS=535.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639191 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639191 SCANS=1 69.179298 0.3262 91.054703 0.0809 95.0858 0.0812 105.070099 0.0805 107.0858 0.0569 109.101303 0.0427 119.0858 0.0851 121.101097 0.0497 131.085602 0.0409 133.100998 0.0818 135.043793 0.0684 145.100998 0.1411 147.116302 0.0816 149.059402 0.0383 157.101395 0.0423 159.116699 0.0594 161.132294 0.035 171.116501 0.04 173.132401 0.0411 175.147095 0.0486 177.164307 0.0357 185.130997 0.0347 187.147903 0.2396 188.149994 0.0345 189.144897 0.109 191.107605 0.0452 201.163605 0.1811 203.142593 0.8548 204.108994 0.0391 205.122299 0.0529 217.123001 0.0481 221.116806 0.2634 227.179306 0.033 229.195602 0.0388 233.115601 0.0471 245.190094 0.0838 251.126495 0.0466 453.303711 0.0365 469.294891 0.0565 471.312286 0.0344 473.32489 0.0952 499.305389 0.0918 517.314575 0.1242 535.325195 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639192 PEPMASS=503.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639192 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639192 SCANS=1 69.943001 0.564 81.070602 0.0933 93.070396 0.1301 95.085899 0.1418 105.070099 0.134 107.0858 0.2277 119.085899 0.2906 121.101303 0.094 131.0858 0.1582 133.101196 0.2411 135.116898 0.1312 145.101395 0.1787 147.116898 0.2131 157.100296 0.0844 159.116806 0.1468 163.112 0.1735 173.132706 0.1654 175.147797 0.183 187.147995 0.2764 189.163803 0.1139 191.143295 0.114 201.163803 0.2954 203.161301 0.1738 403.299713 0.1214 421.309692 0.1605 429.298798 0.3227 439.319794 0.2434 441.33609 0.084 449.303894 0.1153 457.331787 0.1267 467.314697 0.4128 485.327209 0.5418 503.275696 1.1186 END IONS BEGIN IONS TITLE=CCMSLIB00013639193 PEPMASS=849.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Triterpene_847 [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=CCMSLIB00013639193 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639193 SCANS=1 69.034103 0.0231 70.889801 0.023 81.070297 0.0321 91.054604 0.0214 93.070198 0.0332 95.0858 0.0383 105.070198 0.0573 107.085602 0.0606 109.101196 0.0267 119.085602 0.0892 121.101402 0.0466 125.023598 0.0215 127.038803 0.0402 131.085403 0.0763 133.101196 0.0455 143.059494 0.0483 145.101105 0.1152 147.116699 0.0465 153.023193 1.0288 157.1008 0.0362 159.116592 0.0748 161.132004 0.0554 171.0728 0.0929 173.132401 0.0601 175.147903 0.0446 183.116592 0.0338 185.132401 0.1267 187.148102 0.1316 189.145203 0.0867 191.1427 0.0278 199.147705 0.0685 201.163696 0.073 203.160904 0.0612 213.164001 0.0254 217.158005 0.0288 249.147903 0.0331 297.060089 0.025 315.070587 0.3665 435.289093 0.0712 453.299194 0.0689 455.314606 0.0267 469.294891 0.0255 471.310089 0.0425 481.290497 0.0369 499.303986 0.2483 500.308105 0.0274 517.314575 0.2621 518.317871 0.0316 535.323303 0.0216 661.354187 0.0542 669.325195 0.0345 679.366394 0.1325 687.33667 0.038 831.372498 0.0613 849.383179 0.1139 END IONS BEGIN IONS TITLE=CCMSLIB00013639194 PEPMASS=671.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639194 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639194 SCANS=1 55.0555 0.0346 71.492996 0.04 79.018501 0.0401 81.070396 0.0545 91.054901 0.033 93.070198 0.0456 95.067802 0.1039 105.070602 0.0957 107.085999 0.1039 109.083702 0.0832 117.07 0.0476 119.085602 0.2096 121.101196 0.0854 131.085403 0.117 133.101395 0.1143 135.116699 0.0399 143.059494 0.122 145.100998 0.1357 147.116806 0.0715 149.132004 0.0426 153.018097 1.0 155.085007 0.0311 157.100906 0.0725 159.116501 0.1119 161.114197 0.1099 163.129196 0.0483 171.116592 0.079 173.132904 0.1161 175.1297 0.0971 177.127106 0.0192 183.116699 0.0306 185.132401 0.18 187.1297 0.2035 189.145401 0.0897 191.142502 0.034 199.148102 0.1088 201.145401 0.1042 203.161407 0.115 205.140503 0.0542 215.142807 0.0546 219.137802 0.0226 249.147995 0.0597 353.243896 0.0309 389.283997 0.0612 407.295288 0.0491 419.294586 0.0634 435.288513 0.1101 447.289093 0.0353 453.30011 0.1439 465.297089 0.0991 471.308594 0.1499 483.309692 0.3208 484.315613 0.0252 501.320496 0.1525 653.329407 0.1682 654.336792 0.0189 671.340393 0.369 672.338196 0.0201 END IONS BEGIN IONS TITLE=CCMSLIB00013639195 PEPMASS=641.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Whiskylactone_precursor1 [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=CCMSLIB00013639195 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639195 SCANS=1 69.782997 0.2734 127.039299 0.0734 153.018097 1.0 171.028793 0.1756 297.060791 0.1376 467.080597 0.2463 END IONS BEGIN IONS TITLE=CCMSLIB00013639196 PEPMASS=785.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639196 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639196 SCANS=1 69.033897 0.026 81.033699 0.02 127.038696 0.0156 187.037994 0.0228 213.0177 0.011 215.033203 0.0356 231.028305 0.1058 241.012299 0.0136 247.023193 0.0123 259.02301 0.2852 275.017609 0.0251 276.026093 0.0115 277.033691 1.0 278.036713 0.0197 303.012787 0.2783 321.023285 0.0476 447.056488 0.0176 465.062012 0.0497 483.075714 0.0357 785.081116 0.1878 END IONS BEGIN IONS TITLE=CCMSLIB00013639197 PEPMASS=809.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Quercusnine_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=CCMSLIB00013639197 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639197 SCANS=1 97.028603 0.062 255.028107 0.0683 259.022614 0.0752 271.023102 0.0595 275.018402 0.0574 277.033691 0.226 285.020203 0.1306 303.013 0.4262 311.017792 0.1032 312.026093 0.0992 313.0336 0.2432 325.033813 0.1373 327.01181 0.2069 329.028412 0.2348 341.028503 0.3465 353.0289 0.061 355.006897 0.3172 357.022888 0.0901 363.048889 0.058 369.02359 0.0775 373.018707 0.0845 379.044403 0.079 385.017487 0.0838 391.044006 0.0879 403.030609 0.0958 407.03949 0.1634 435.0336 0.1147 453.044403 0.0987 471.051788 0.0711 489.065094 0.2873 507.075012 1.0 508.080505 0.0728 809.077026 0.1266 END IONS BEGIN IONS TITLE=CCMSLIB00013639198 PEPMASS=558.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639198 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639198 SCANS=1 69.033997 0.0231 71.4011 0.013 81.033897 0.0316 85.028801 0.0282 97.028702 0.0362 99.044403 0.0204 103.039398 0.0137 107.049301 0.017 109.028397 0.0467 127.038803 0.0714 135.043701 0.0251 143.0336 0.0139 145.049103 0.0123 153.017807 1.0 154.021393 0.0227 161.059692 0.0176 167.070007 0.0444 171.028107 0.1205 173.059601 0.0133 177.054092 0.0334 191.070007 0.0141 193.085602 0.0243 205.0867 0.0145 209.080505 0.028 213.038803 0.0179 221.080505 0.0147 251.090393 0.0199 255.049698 0.0136 271.094696 0.0145 287.091309 0.023 289.105591 0.0135 297.059814 0.0846 305.101196 0.0164 311.111908 0.014 315.070496 0.367 316.072906 0.0132 317.101715 0.0549 335.112 0.0458 505.131592 0.033 511.143097 0.049 523.143188 0.0235 541.152405 0.0233 558.180115 0.1083 END IONS BEGIN IONS TITLE=CCMSLIB00013639199 PEPMASS=643.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639199 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639199 SCANS=1 70.5923 0.0655 79.0541 0.0208 81.034203 0.036 91.054703 0.0183 103.054604 0.0834 105.051903 0.0455 107.0494 0.055 109.0653 0.021 115.055 0.0211 117.070099 0.0262 118.041496 0.0283 119.050003 0.0206 123.0439 0.0371 125.059097 0.0192 131.049194 0.1429 133.046494 0.0608 135.080902 0.0213 137.059692 0.0663 145.064804 0.0422 147.079803 0.0201 148.051895 0.0752 151.057205 0.0529 153.054703 0.0702 155.070404 0.03 159.080597 0.0184 161.059494 0.0593 163.075195 0.1883 165.053894 0.0561 167.070206 0.5084 171.065201 0.0398 173.059601 0.0584 175.074707 0.0397 179.069595 0.02 181.0495 0.9932 182.052505 0.0295 187.0755 0.0572 191.070206 1.0 192.073898 0.0653 193.067505 0.0955 195.064407 0.0283 203.070694 0.0347 205.086105 0.0741 207.082397 0.0801 208.072693 0.088 209.080902 0.0253 217.0849 0.0309 219.101395 0.068 225.075607 0.1862 226.082703 0.0236 233.080505 0.0481 235.0858 0.0889 263.0914 0.0938 265.106598 0.0345 267.101196 0.0539 279.101715 0.0223 307.096588 0.0288 325.106995 0.0384 357.133087 0.0259 359.148712 0.0226 385.128296 0.045 399.144012 0.0306 417.154114 0.2525 418.156494 0.019 581.201477 0.0266 611.210205 0.0787 625.226624 0.0213 643.236511 0.3728 END IONS BEGIN IONS TITLE=CCMSLIB00013639200 PEPMASS=579.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_B6 [M+H]+ PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@H](C=2C(O[C@@H]1C3=CC(O)=C(O)C=C3)=CC(O)=CC2O)C=4C(O)=C5C(=CC4O)O[C@@H]([C@@H](O)C5)C6=CC(O)=C(O)C=C6 INCHI=InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1 INCHIAUX=GMISZFQPFDAPGI-ZBRHZRBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639200 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639200 SCANS=1 111.0075 0.0258 123.0439 0.3595 127.038696 1.0 135.043701 0.2334 139.038498 0.5033 147.043594 0.0426 149.022705 0.0324 151.038498 0.0808 159.043793 0.0333 161.059204 0.026 163.038406 0.3031 165.053696 0.0438 167.033203 0.0648 179.033798 0.0321 187.038498 0.0684 191.033401 0.1069 193.048904 0.0299 197.059006 0.0277 201.054199 0.0603 203.033493 0.0821 205.049194 0.0365 215.069595 0.0258 229.049393 0.075 233.0439 0.0569 243.065002 0.048 245.042007 0.0744 247.059692 0.185 257.043701 0.108 259.059814 0.0973 269.04361 0.0334 271.059387 0.2019 275.054596 0.1509 283.059906 0.0953 287.053589 0.3026 288.057404 0.0275 289.070099 0.2168 291.085602 0.3549 299.05481 0.0497 301.067596 0.093 303.084991 0.0264 409.09079 0.2018 411.106903 0.06 427.100098 0.3201 453.117188 0.0286 579.148071 0.8939 END IONS BEGIN IONS TITLE=CCMSLIB00013639201 PEPMASS=361.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639201 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639201 SCANS=1 53.039501 0.0053 55.0187 0.0035 57.034599 0.0011 65.039398 0.044 67.055 0.0171 69.034897 0.0109 69.631401 0.0078 77.039299 0.0018 79.054901 0.0042 80.0504 0.0015 81.034302 0.0016 82.023804 0.0225 83.049698 0.0012 85.031799 0.0301 91.054802 0.0064 92.050301 0.0019 93.034103 0.0143 95.049698 0.0362 97.047302 0.0212 99.044502 0.0015 101.042 0.0035 105.045197 0.0016 106.065697 0.0028 107.061699 0.0037 108.039101 0.0109 110.036697 0.0262 111.044502 0.0132 114.031502 0.004 119.037003 0.0044 120.044701 0.0101 121.052597 0.0076 122.060097 0.0042 123.026199 0.0554 125.041801 0.0238 127.002899 0.0024 129.054596 0.0019 134.060104 0.0035 135.067993 0.0059 136.0401 0.0022 137.0354 0.0051 138.036194 0.0235 139.039093 0.0046 140.046997 0.1041 141.017899 0.0011 142.026199 0.0329 146.048004 0.0033 147.043594 0.0045 149.047394 0.005 150.055206 0.0097 151.056793 0.003 152.052597 0.0042 153.049103 0.036 155.070404 0.0395 156.042496 0.0016 157.049393 0.0013 162.055206 0.0039 163.050598 0.0052 164.0345 0.0086 165.042099 0.0139 166.050095 0.0098 167.064407 0.0108 168.066101 0.0014 169.073105 0.0016 170.0215 0.0024 171.065399 0.0866 174.042694 0.006 175.050797 0.0174 178.050003 0.0016 179.070999 0.0031 180.065796 0.247 181.074707 0.0185 182.081604 0.3635 192.052994 0.003 193.073303 0.0019 194.081299 0.0018 207.076797 0.0549 319.117798 0.0023 332.125885 0.0048 346.115509 0.0042 361.140015 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639202 PEPMASS=427.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639202 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639202 SCANS=1 71.073601 0.0058 87.055901 0.0183 93.070297 0.0045 103.054802 0.0182 115.050499 0.0189 120.0812 1.0 121.084297 0.0048 131.049301 0.0053 132.080994 0.0192 149.059799 0.0073 166.086395 0.2743 177.102402 0.1568 205.097305 0.1909 217.097504 0.0077 223.107895 0.2295 235.107697 0.0039 262.118805 0.1121 280.129303 0.0686 290.1138 0.0091 381.190491 0.0161 409.186707 0.0194 427.19751 0.4497 END IONS BEGIN IONS TITLE=CCMSLIB00013639203 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639203 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639203 SCANS=1 123.041901 0.0359 139.036499 0.0446 147.041702 0.0129 151.036301 0.0215 159.041794 0.0095 163.036194 0.064 175.035797 0.0295 177.054199 0.0139 187.035904 0.0189 189.054596 0.0125 191.031296 0.0157 201.051697 0.0333 203.033096 0.0144 205.046402 0.0441 213.051697 0.0195 215.032593 0.013 217.046295 0.0197 219.027603 0.0149 229.046402 0.0408 231.025299 0.0362 247.038696 0.0324 255.025101 0.0105 257.005707 0.009 259.020203 0.0803 265.068604 0.0101 269.041687 0.0085 271.021912 0.0091 273.036499 0.0142 275.015106 0.0639 276.025085 0.0389 277.033508 0.2011 281.040894 0.0126 285.035095 0.0087 289.030396 0.0146 293.040314 0.0103 297.036499 0.0183 300.996399 0.0079 303.010101 0.1241 309.035889 0.0167 313.031708 0.0085 315.047089 0.0105 321.034302 0.0092 325.030792 0.0237 327.046906 0.0107 333.036194 0.0085 337.031097 0.0401 345.035492 0.008 349.032196 0.0101 351.048004 0.0081 353.025604 0.0352 355.046692 0.0095 363.010193 0.0103 365.025391 0.0524 377.024994 0.0118 379.025513 0.0228 381.020996 0.0545 383.037994 0.015 389.026306 0.0142 391.042511 0.0114 395.044495 0.0095 399.041687 0.012 403.042206 0.0146 405.042908 0.0207 406.999207 0.025 409.016296 0.0418 411.039215 0.0134 419.038208 0.012 423.035004 0.0116 427.026398 0.2889 428.032715 0.0167 431.036804 0.0091 433.015106 0.0121 437.010315 0.0618 439.027496 0.0491 441.059204 0.0102 443.034485 0.0133 447.03299 0.0186 448.038208 0.0079 451.029297 0.0233 453.027588 0.0426 455.024597 0.028 459.031586 0.0103 461.051208 0.0118 463.029205 0.0192 465.044891 0.0131 467.037598 0.0122 469.039703 0.0304 471.026489 0.017 473.049011 0.01 475.028687 0.018 477.047485 0.0079 479.027405 0.0171 481.042206 0.0092 483.028015 0.0113 485.045807 0.0132 489.045197 0.0277 493.04071 0.0358 495.019012 0.0456 497.036102 0.0365 499.023407 0.0092 501.042786 0.0095 505.038513 0.0242 507.055786 0.0108 509.050812 0.0098 513.040283 0.0164 515.063721 0.0081 517.03833 0.0335 521.046082 0.0145 523.018799 0.0102 525.042114 0.0109 529.038086 0.02 531.047729 0.0112 533.034485 0.0309 535.051575 0.024 537.046387 0.0175 539.054626 0.0132 541.039001 0.0181 543.049805 0.0156 545.053711 0.0145 547.051575 0.024 549.045593 0.0223 553.052429 0.0123 555.051086 0.0105 557.040222 0.0179 559.036194 0.0174 561.057678 0.0155 563.054382 0.0163 565.0448 0.0153 567.040588 0.0191 569.035889 0.0304 571.047485 0.0655 573.040405 0.0143 575.047119 0.0189 577.038879 0.019 583.047485 0.0396 585.0578 0.0169 587.049072 0.0579 589.056274 0.02 591.052612 0.0169 593.045715 0.0083 595.045471 0.0305 597.042725 0.0162 599.041077 0.0285 601.052979 0.0197 605.057983 0.0083 609.062927 0.0176 613.053284 0.0306 615.0578 0.0118 619.047302 0.0287 625.062012 0.012 627.060486 0.0081 631.056396 0.0083 637.057678 0.0893 655.068909 0.0402 663.038513 0.0089 673.080994 0.0094 691.089172 0.0209 709.10199 0.0256 717.069397 0.0082 735.079773 0.0352 753.089905 0.077 754.096375 0.0086 765.09082 0.0181 869.114502 0.0089 887.125305 0.0291 905.134705 0.0107 993.094482 0.0085 1011.111206 0.0166 1037.074951 0.0113 1055.096191 1.0 1056.099243 0.1226 1067.095459 0.0153 1163.156006 0.009 1189.132446 0.058 1207.143066 0.4626 END IONS BEGIN IONS TITLE=CCMSLIB00013639204 PEPMASS=1207.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639204 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639204 SCANS=1 123.044403 0.0992 139.039093 0.0183 147.043793 0.0317 151.0383 0.0093 163.0392 0.0292 165.054794 0.012 175.039597 0.0184 177.055099 0.0119 179.035004 0.0047 181.050507 0.0035 187.039307 0.0216 191.033798 0.0091 201.055298 0.0123 205.049896 0.0245 215.034302 0.0195 216.041397 0.0043 219.0289 0.0105 229.050507 0.0158 231.028595 0.0402 233.0439 0.0045 259.024597 0.0828 275.019501 0.0497 276.025696 0.0338 277.033997 0.19 297.040009 0.0121 301.033905 0.0051 303.014801 0.1147 321.040314 0.0126 322.048615 0.0039 325.034912 0.0128 327.052185 0.0133 337.0354 0.0231 338.040192 0.0038 353.031799 0.0156 365.031494 0.0247 381.025909 0.0198 407.004486 0.0139 409.02121 0.0178 419.041107 0.012 427.032593 0.0784 428.032288 0.0049 437.016296 0.0632 439.029694 0.0753 447.037506 0.0164 448.045197 0.0058 451.033905 0.0195 452.037109 0.0037 453.011597 0.0188 455.030487 0.0273 461.053101 0.0136 463.036102 0.0119 465.052185 0.0185 467.02829 0.0065 469.045807 0.0395 471.026001 0.0113 489.050415 0.0186 493.045013 0.033 495.021393 0.0499 497.037994 0.0244 499.03009 0.0048 505.044891 0.0173 513.046204 0.0127 517.044312 0.0227 535.058594 0.0182 569.045288 0.0156 571.054626 0.063 572.05072 0.005 575.047913 0.0081 583.055298 0.0185 585.058472 0.0127 587.049316 0.0328 589.054199 0.0141 591.061829 0.0087 593.056824 0.0046 595.054077 0.0147 597.054199 0.0266 599.044983 0.0219 601.056091 0.032 603.056519 0.0042 611.051514 0.0131 613.062988 0.0198 615.060608 0.0213 619.051575 0.0066 625.062927 0.018 637.064087 0.0331 649.068726 0.0162 655.069702 0.0162 657.072083 0.0043 703.088989 0.0125 705.088379 0.011 709.093018 0.0136 723.100098 0.0158 735.087097 0.0158 739.092773 0.0129 747.08783 0.0212 753.096497 0.0272 765.093811 0.1356 766.095581 0.0107 789.110718 0.0138 807.12439 0.0192 825.12207 0.0183 843.144287 0.026 861.152283 0.0198 869.123291 0.0201 887.130127 0.1097 888.127075 0.0077 905.142273 0.106 906.140991 0.0113 1055.098633 0.0722 1067.100098 0.048 1068.0979 0.0067 1127.134644 0.0166 1145.143555 0.0387 1163.148071 0.0119 1189.134155 0.0691 1190.142944 0.0046 1207.145508 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639205 PEPMASS=479.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639205 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639205 SCANS=1 70.991699 0.0115 245.0439 0.0053 274.045807 0.0307 302.040894 0.1586 303.045105 0.0065 317.064301 1.0 318.06781 0.0503 479.115906 0.3756 END IONS BEGIN IONS TITLE=CCMSLIB00013639206 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP NAME=Kuromanin [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=CCMSLIB00013639206 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639206 SCANS=1 70.567497 0.0076 137.023102 0.0043 213.053894 0.0035 287.054413 1.0 288.057587 0.0626 449.106506 0.2584 END IONS BEGIN IONS TITLE=CCMSLIB00013639207 PEPMASS=463.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639207 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639207 SCANS=1 70.986504 0.0093 258.05191 0.026 286.0466 0.1806 287.049988 0.0108 301.070007 1.0 302.073486 0.0551 463.122589 0.3704 END IONS BEGIN IONS TITLE=CCMSLIB00013639208 PEPMASS=493.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639208 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639208 SCANS=1 70.597702 0.0113 242.056595 0.0266 270.051392 0.0268 287.054291 0.0522 298.045593 0.0139 299.056885 0.0328 301.033295 0.0106 315.049286 0.0914 316.056488 0.0257 331.081085 1.0 332.083893 0.0632 493.132599 0.4808 END IONS BEGIN IONS TITLE=CCMSLIB00013639209 PEPMASS=509.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639209 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639209 SCANS=1 69.033897 0.0215 71.312798 0.021 85.028702 0.0746 97.0289 0.0258 153.035904 0.0625 258.051208 0.0263 286.04599 0.0319 287.055603 0.058 331.043793 0.0284 332.051605 0.0264 347.076202 1.0 348.07901 0.0569 END IONS BEGIN IONS TITLE=CCMSLIB00013639210 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639210 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639210 SCANS=1 57.034401 0.0191 70.807098 0.2226 85.0289 0.2036 129.054306 0.0881 147.064606 0.0197 303.048798 1.0 304.052094 0.0519 449.107605 0.023 END IONS BEGIN IONS TITLE=CCMSLIB00013639211 PEPMASS=449.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639211 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639211 SCANS=1 61.029301 0.0085 69.034302 0.0147 71.430702 0.0081 81.034203 0.0075 85.028999 0.0756 91.039398 0.006 97.028999 0.0221 109.028801 0.006 121.028603 0.009 127.039398 0.0148 145.049606 0.0172 153.017899 0.0058 287.055115 1.0 288.058685 0.0593 449.105499 0.0137 END IONS BEGIN IONS TITLE=CCMSLIB00013639212 PEPMASS=347.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639212 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639212 SCANS=1 121.028503 0.0093 137.023193 0.008 139.038895 0.032 153.036301 0.0943 154.062195 0.009 165.018097 0.0228 181.049393 0.0146 183.029007 0.009 207.064697 0.0064 213.054794 0.0055 214.0896 0.0274 229.0495 0.0067 230.057602 0.0054 231.065002 0.0073 241.049301 0.0059 244.035995 0.0098 255.0298 0.0053 257.044098 0.0078 258.052094 0.0593 259.059601 0.027 269.0448 0.0146 272.030487 0.0069 284.031097 0.007 285.038605 0.0145 286.047302 0.0487 287.054901 0.0846 289.034393 0.0066 291.086212 0.0227 300.026611 0.005 302.041687 0.0066 303.049713 0.0231 314.041901 0.0132 315.049805 0.0337 317.028503 0.0051 331.044495 0.0569 332.052185 0.0266 347.075806 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639213 PEPMASS=577.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639213 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639213 SCANS=1 71.2565 0.0058 123.043602 0.062 127.038803 0.0084 137.022903 0.0206 139.038406 0.0134 149.022598 0.0061 151.038101 0.0077 203.033203 0.0085 231.064499 0.0113 245.043701 0.0121 247.059692 0.0063 255.064102 0.0059 259.059204 0.0112 269.044312 0.0063 271.059296 0.0129 287.054291 1.0 288.057495 0.0455 299.054199 0.0269 311.054504 0.0059 419.074707 0.0206 425.085907 0.3094 426.088806 0.022 437.086304 0.0572 438.087585 0.0064 559.122314 0.0172 577.132874 0.1367 END IONS BEGIN IONS TITLE=CCMSLIB00013639214 PEPMASS=175.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639214 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639214 SCANS=1 70.894203 0.0095 119.048698 0.0044 131.048996 0.0323 133.028305 0.0327 147.001907 0.0241 175.039093 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639215 PEPMASS=161.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639215 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639215 SCANS=1 68.957901 0.0485 117.033302 0.012 123.044098 0.01 133.028305 0.0499 161.0233 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639216 PEPMASS=191.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639216 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639216 SCANS=1 70.928101 0.0062 104.025398 0.0653 120.020599 0.0074 148.015503 0.1127 176.010498 1.0 177.014099 0.066 191.034302 0.2732 END IONS BEGIN IONS TITLE=CCMSLIB00013639217 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639217 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639217 SCANS=1 69.124199 0.0223 89.038399 0.0039 97.120003 0.0049 104.025101 0.0019 105.033203 0.0084 133.028198 0.0325 148.015198 0.0029 149.023697 0.0024 176.010696 0.014 177.139999 1.002 178.021896 0.0531 339.072601 0.2429 END IONS BEGIN IONS TITLE=CCMSLIB00013639218 PEPMASS=177.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639218 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639218 SCANS=1 69.4981 0.025 81.033096 0.0131 89.038399 0.0491 105.033203 0.1008 121.028198 0.007 133.028305 0.209 134.031403 0.0105 149.0233 0.0254 177.0186 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639219 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639219 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639219 SCANS=1 63.021999 0.0382 65.0019 0.0498 70.9291 0.0112 83.012398 0.0557 93.033096 0.0992 94.036598 0.0059 107.012398 0.1481 119.048897 0.4438 120.052399 0.0168 125.023003 0.0112 145.028397 0.01 151.002594 0.6878 152.006104 0.0293 161.058502 0.0049 165.018295 0.0228 169.013199 0.0226 177.018494 0.0989 178.022995 0.0058 185.059998 0.0093 187.039703 0.0159 227.070404 0.0084 271.06131 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639220 PEPMASS=609.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639220 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639220 SCANS=1 69.754997 0.0431 125.023003 0.0502 134.036407 0.0384 151.001404 0.0841 164.010498 0.1059 174.031097 0.0341 196.000504 0.0331 199.039001 0.035 201.0186 0.0329 242.058395 0.0602 257.081696 0.0335 286.048492 0.0834 301.072296 1.0 302.075409 0.0924 609.184509 0.5429 END IONS BEGIN IONS TITLE=CCMSLIB00013639221 PEPMASS=609.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639221 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639221 SCANS=1 97.118103 0.0167 125.023003 0.0402 134.036301 0.0256 151.002396 0.0606 164.010605 0.0778 174.031296 0.0237 195.999802 0.016 199.039398 0.0208 201.018402 0.032 215.034302 0.0205 218.989304 0.0158 241.049698 0.0208 242.058105 0.0448 257.081604 0.0276 286.048187 0.0665 301.072998 0.7686 302.075012 0.0796 325.071198 0.0239 343.081604 0.0241 489.144104 0.0237 609.238708 1.0133 END IONS BEGIN IONS TITLE=CCMSLIB00013639222 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639222 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639222 SCANS=1 57.0331 0.0807 65.0019 0.0192 68.920303 0.202 83.012299 0.0448 107.012703 0.0214 109.028297 0.028 123.044098 0.032 125.027 1.023 126.026604 0.0395 149.0233 0.046 150.031097 0.046 151.020599 0.1355 152.010803 0.0298 153.018295 0.0706 161.022903 0.0181 174.031799 0.0206 175.039307 0.1784 177.0186 0.2384 178.997894 0.1167 181.013794 0.0362 188.048203 0.0193 189.054901 0.0335 193.050201 0.0322 199.039398 0.086 201.018906 0.023 217.050293 0.1156 231.064804 0.0181 241.050095 0.0823 243.029694 0.0155 259.06131 0.0786 275.056793 0.0797 285.040985 0.9213 286.043915 0.1073 303.051392 0.2058 END IONS BEGIN IONS TITLE=CCMSLIB00013639224 PEPMASS=611.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639224 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639224 SCANS=1 125.023201 0.2682 149.022797 0.0143 151.002594 0.0199 152.010696 0.0271 166.026199 0.1276 167.0336 0.0166 202.062195 0.0152 204.040604 0.0144 219.189301 0.0412 244.0737 0.0422 285.077301 0.017 288.064606 0.0506 303.105286 0.5523 304.09079 0.0436 327.087311 0.0531 345.099487 0.0155 357.097595 0.014 387.110107 0.0136 491.157104 0.0446 611.199402 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639225 PEPMASS=301.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639225 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639225 SCANS=1 69.7854 0.0365 97.075798 0.0119 119.049202 0.0115 124.015404 0.0881 139.039001 0.0211 152.010406 0.2578 165.018295 0.0311 166.026398 0.0203 180.042297 0.0257 188.046799 0.0121 193.049698 0.0115 195.029694 0.0128 203.070999 0.0173 225.055206 0.0089 253.0504 0.0831 267.066315 0.0089 268.074585 0.0775 269.078705 0.0099 283.098114 0.0836 284.101807 0.0135 286.085114 0.0617 287.088501 0.0057 301.108612 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639226 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639226 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639226 SCANS=1 63.021999 0.0063 65.0019 0.0039 69.869003 0.0055 83.012299 0.007 93.033203 0.0153 107.012398 0.011 109.028099 0.0069 117.033203 0.0035 133.028503 0.0032 135.007599 0.0071 137.023499 0.0055 143.049103 0.0096 145.028503 0.0056 151.002594 0.0181 154.041306 0.0074 155.049103 0.0037 157.064896 0.005 159.044098 0.0083 161.023407 0.0032 163.002701 0.0091 164.0103 0.0048 165.018097 0.0033 167.049393 0.0046 168.056396 0.0029 169.065002 0.0114 171.044205 0.0095 173.023895 0.0044 184.052399 0.003 185.059998 0.0199 187.0392 0.0138 189.055206 0.0042 199.039398 0.0043 201.054901 0.006 211.039398 0.0083 213.054993 0.01 214.026199 0.0079 215.034103 0.0066 227.034897 0.0059 229.049103 0.0212 239.034698 0.0166 240.041702 0.0052 241.050705 0.0035 243.028397 0.0084 255.029907 0.0031 257.045593 0.0105 267.029999 0.003 268.038086 0.0031 284.033813 0.0032 285.040588 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639227 PEPMASS=477.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639227 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639227 SCANS=1 59.012501 0.0153 68.962997 0.1345 71.012398 0.0233 85.028 0.0106 99.007401 0.0103 107.012703 0.0518 109.028 0.0256 113.023003 0.0227 121.028297 0.0644 151.002808 0.3401 152.005402 0.0119 163.003098 0.0384 178.997498 0.1369 193.013397 0.0097 201.054794 0.0126 211.040298 0.0137 227.033707 0.0143 229.050003 0.0227 245.045395 0.0351 255.029694 0.044 273.041412 0.0312 283.024597 0.0312 301.035889 1.0 302.039307 0.084 477.068695 0.7948 END IONS BEGIN IONS TITLE=CCMSLIB00013639228 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639228 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639228 SCANS=1 70.9431 0.0241 151.002701 0.0847 163.003098 0.0207 178.998093 0.0441 243.0298 0.0427 254.021393 0.0197 255.030106 0.184 271.025085 0.3781 272.029999 0.0447 300.027893 0.8349 301.03479 0.4251 302.039886 0.0308 463.089508 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639229 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639229 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639229 SCANS=1 70.9394 0.0133 107.012199 0.0095 151.002701 0.0513 163.002899 0.0095 178.997803 0.0386 227.033798 0.0082 243.029999 0.0395 254.022202 0.0138 255.029907 0.1259 256.033295 0.0114 271.024902 0.2698 272.029907 0.0291 300.02771 0.7281 301.034698 0.3283 302.039093 0.0263 463.088715 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639230 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639230 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639230 SCANS=1 71.0383 0.0176 107.012802 0.0446 148.016205 0.016 151.003006 0.1051 164.010895 0.0209 271.025208 0.0232 283.025299 0.0191 300.026398 0.5644 301.031799 0.0474 315.0513 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639231 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639231 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639231 SCANS=1 59.012299 0.0121 65.001801 0.0711 83.012398 0.037 107.012398 0.1517 123.0439 0.0339 125.023201 0.2065 135.043594 0.0132 150.031006 0.122 151.020798 1.2197 152.009293 0.081 153.018494 0.0167 169.012207 0.0138 175.038605 0.0238 177.018402 0.0383 178.997696 0.1818 180.003799 0.0192 199.039795 0.0226 217.049805 0.0175 218.611694 0.0133 241.050095 0.0238 259.060699 0.0153 275.057312 0.0165 285.040588 0.54 286.044586 0.0355 297.097992 0.0425 302.044098 0.0234 303.050812 0.2529 304.055115 0.0247 323.077393 0.0148 449.109497 0.6894 END IONS BEGIN IONS TITLE=CCMSLIB00013639232 PEPMASS=449.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639232 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639232 SCANS=1 57.032799 0.0085 59.012402 0.0097 65.001297 0.076 70.2342 0.0272 83.012398 0.0412 107.012398 0.1617 123.043999 0.047 124.015503 0.0103 125.0233 0.2007 126.027 0.0098 133.028305 0.0129 135.043701 0.0079 149.0233 0.0159 150.031204 0.1295 151.020798 1.1904 152.026703 0.1172 153.017899 0.0169 169.014206 0.0102 175.039307 0.0298 176.010605 0.0074 177.0186 0.0429 178.997894 0.1631 180.004196 0.0219 199.0392 0.029 213.055405 0.0076 217.050293 0.0258 241.0504 0.0272 257.045898 0.0123 259.060913 0.0129 275.056 0.0113 285.040894 0.4915 286.044098 0.0488 297.097992 0.0408 302.043701 0.0182 303.050812 0.2467 304.054504 0.0216 323.078094 0.0201 431.096893 0.0065 449.109406 0.7908 END IONS BEGIN IONS TITLE=CCMSLIB00013639233 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639233 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639233 SCANS=1 57.033199 0.0113 65.001801 0.0839 69.070702 0.1182 83.012398 0.039 97.125 0.0138 107.012497 0.1773 123.043999 0.0531 124.016197 0.0125 125.0233 0.2107 133.028503 0.0141 149.0233 0.0145 150.031204 0.131 151.020905 1.2246 152.026794 0.1569 153.017899 0.0158 169.013199 0.0144 175.039398 0.0304 176.011002 0.0136 177.018402 0.0472 178.998199 0.186 180.004395 0.0267 199.039795 0.026 217.050201 0.0259 241.050003 0.0316 257.044586 0.0146 259.061005 0.0153 275.056305 0.0148 285.04071 0.4597 286.044006 0.0537 297.098785 0.0417 302.044312 0.013 303.051086 0.2122 304.053802 0.0201 323.078308 0.0118 449.109314 0.6163 END IONS BEGIN IONS TITLE=CCMSLIB00013639235 PEPMASS=382.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639235 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639235 SCANS=1 71.038399 0.0913 107.034599 0.0085 115.002296 0.1864 134.046097 1.0 135.049393 0.0228 162.077393 0.0936 188.0569 0.0185 206.067703 0.4284 207.070602 0.021 232.046997 0.0147 250.057602 0.0492 266.089294 0.0703 382.101105 0.7096 END IONS BEGIN IONS TITLE=CCMSLIB00013639236 PEPMASS=382.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639236 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639236 SCANS=1 71.033997 0.093 115.002296 0.22 134.046097 1.0 135.0495 0.0236 162.077393 0.0881 188.0569 0.0199 206.067795 0.5531 207.070404 0.0237 232.046997 0.0138 250.057999 0.0506 266.089996 0.0819 382.101288 0.8257 END IONS BEGIN IONS TITLE=CCMSLIB00013639237 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639237 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639237 SCANS=1 71.251198 0.0295 72.991699 0.2326 75.007301 0.0159 116.053497 0.3509 117.0522 0.0139 128.049393 0.1897 130.065201 0.1691 132.044205 0.0281 142.065201 0.2853 143.068604 0.0183 144.044403 0.0343 158.060196 0.8783 159.063507 0.077 172.039795 0.0111 186.055496 0.353 187.058594 0.0268 202.050995 0.0115 204.066193 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639238 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639238 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639238 SCANS=1 93.033096 0.0334 121.028297 0.0862 135.044098 0.0633 149.023407 0.4052 152.010605 0.1508 163.039093 0.119 164.046997 0.3435 165.018402 0.0523 167.034393 0.0258 169.049896 0.0676 179.070602 0.1302 193.013702 0.4914 194.016602 0.0284 208.037201 1.0 209.040802 0.0491 223.061005 0.5298 END IONS BEGIN IONS TITLE=CCMSLIB00013639239 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639239 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639239 SCANS=1 59.012299 0.0108 70.616798 0.0217 84.044197 0.0165 86.059799 0.0113 98.059601 0.0085 100.039001 0.0098 102.054703 0.1254 113.070999 0.0078 115.086403 0.1694 116.070396 0.708 117.073799 0.023 128.034103 0.3773 129.037796 0.0121 141.102295 0.0067 146.0448 0.0202 155.117203 0.0101 157.133606 0.2286 158.136993 0.0098 165.102493 0.0104 183.113007 0.093 201.123795 0.4099 202.127106 0.0238 227.103699 0.4049 228.106506 0.0211 245.114594 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639240 PEPMASS=267.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639240 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639240 SCANS=1 69.494003 0.1003 73.039299 0.7737 85.039299 0.0265 103.050201 0.0282 119.049004 0.1822 131.045105 0.1319 136.075699 0.0987 161.055801 0.0284 163.039307 0.0907 180.065903 0.513 193.097702 0.5193 194.1008 0.0262 237.087906 1.0 238.091202 0.0557 267.098999 0.9552 END IONS BEGIN IONS TITLE=CCMSLIB00013639241 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=trans-cinnamic_acid [M-H]- 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=CCMSLIB00013639241 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639241 SCANS=1 64.846001 0.2654 71.442299 1.0 99.179802 0.3219 147.043106 0.7657 END IONS BEGIN IONS TITLE=CCMSLIB00013639242 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639242 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639242 SCANS=1 70.4963 0.0314 72.991699 0.2175 91.0541 0.0144 103.054001 0.0221 119.049004 0.2686 120.052299 0.0136 147.044098 1.0 148.047607 0.0617 165.054703 0.4243 END IONS BEGIN IONS TITLE=CCMSLIB00013639243 PEPMASS=151.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639243 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639243 SCANS=1 71.023598 0.0131 81.033096 0.0216 93.033096 0.0381 95.048798 0.0122 106.040901 0.0489 107.048798 1.0 108.036201 0.0805 121.028099 0.0297 123.043701 0.0704 151.038696 0.4039 END IONS BEGIN IONS TITLE=CCMSLIB00013639244 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639244 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639244 SCANS=1 70.899101 0.018 72.991699 1.0 73.995003 0.0135 107.048698 0.0159 109.028297 0.0272 123.0439 0.5912 124.047401 0.0323 134.036194 0.0285 135.0439 0.7914 136.047501 0.0466 151.039093 0.0287 179.034195 0.5873 180.037704 0.0469 197.044495 0.2167 END IONS BEGIN IONS TITLE=CCMSLIB00013639245 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=4-Hydroxyphenylpyruvic_acid [M-H]- 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=CCMSLIB00013639245 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639245 SCANS=1 70.670998 0.178 90.996597 0.1548 93.013901 0.1452 106.040901 0.31 107.048798 1.0 108.0205 0.1595 121.028 0.2902 134.986694 0.3404 150.953003 0.0654 179.014603 0.3547 END IONS BEGIN IONS TITLE=CCMSLIB00013639246 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639246 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639246 SCANS=1 71.1707 0.038 72.991699 0.2424 93.032799 0.0186 107.048698 0.0322 119.049004 0.4658 120.052597 0.0288 121.028603 0.0152 134.036102 0.0424 135.044006 0.8326 136.047501 0.041 163.038696 1.0 164.042694 0.0706 181.058594 0.9267 END IONS BEGIN IONS TITLE=CCMSLIB00013639247 PEPMASS=186.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639247 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639247 SCANS=1 71.015602 0.006 116.049202 0.0074 142.065201 1.0 143.068497 0.0823 186.055099 0.201 END IONS BEGIN IONS TITLE=CCMSLIB00013639248 PEPMASS=131.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=DL-Leucic_acid [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=CCMSLIB00013639248 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639248 SCANS=1 69.032997 0.0851 70.029503 0.1384 85.0644 1.0 86.067802 0.0969 113.059097 0.0299 131.070206 0.4757 END IONS BEGIN IONS TITLE=CCMSLIB00013639249 PEPMASS=153.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Alpha-resorcylic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=C(O)C=C(O)C1 INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639249 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639249 SCANS=1 65.0382 0.0631 67.017502 0.0477 70.234901 0.0103 109.028198 1.0 110.031601 0.0513 153.018097 0.2319 END IONS BEGIN IONS TITLE=CCMSLIB00013639250 PEPMASS=153.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Beta-resorcylic_acid [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=CCMSLIB00013639250 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639250 SCANS=1 65.0382 0.2959 66.041702 0.0141 67.017502 0.1217 69.794601 0.0321 109.028099 1.0 110.031601 0.0478 153.018204 0.8523 END IONS BEGIN IONS TITLE=CCMSLIB00013639251 PEPMASS=153.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639251 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639251 SCANS=1 71.2342 0.0077 81.033203 0.0301 85.028099 0.0445 95.012398 0.0471 108.020302 0.426 109.028198 1.0 110.031601 0.051 123.0075 0.047 153.018295 0.5139 END IONS BEGIN IONS TITLE=CCMSLIB00013639252 PEPMASS=153.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639252 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639252 SCANS=1 71.2024 0.0114 81.033203 0.0122 108.020302 0.0306 109.028297 1.0 110.0317 0.045 153.018204 0.6443 END IONS BEGIN IONS TITLE=CCMSLIB00013639253 PEPMASS=153.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Protocatechuic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639253 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639253 SCANS=1 81.032997 0.0076 108.020203 0.0226 109.028297 1.0 110.031601 0.0482 153.018204 0.2398 END IONS BEGIN IONS TITLE=CCMSLIB00013639255 PEPMASS=137.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639255 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639255 SCANS=1 69.831802 0.0392 93.033203 1.0 94.036598 0.0849 137.023407 0.1084 END IONS BEGIN IONS TITLE=CCMSLIB00013639256 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639256 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639256 SCANS=1 69.500603 0.0675 91.017403 0.0192 108.020401 0.425 123.043999 0.2304 152.010406 1.0 153.014008 0.0452 167.014694 0.3428 END IONS BEGIN IONS TITLE=CCMSLIB00013639257 PEPMASS=169.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639257 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639257 SCANS=1 69.033096 0.0302 69.587997 0.0263 81.033096 0.0138 95.012299 0.0095 97.028099 0.027 125.023201 1.0 126.026703 0.0489 169.013 0.5158 END IONS BEGIN IONS TITLE=CCMSLIB00013639258 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639258 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639258 SCANS=1 69.685501 0.016 119.049004 1.0 120.052399 0.0656 163.039001 0.15 END IONS BEGIN IONS TITLE=CCMSLIB00013639259 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639259 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639259 SCANS=1 59.012402 0.0034 70.747902 0.0167 85.028 0.0314 87.007301 0.0064 93.033203 0.0092 109.027496 0.0034 111.0439 0.0068 127.038803 0.0117 135.044205 0.0104 161.022903 0.0188 171.029007 0.004 173.045105 0.0103 179.033707 0.0094 191.055405 1.0 192.059006 0.0455 353.088196 0.047 END IONS BEGIN IONS TITLE=CCMSLIB00013639260 PEPMASS=137.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Salicylic_acid [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=CCMSLIB00013639260 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639260 SCANS=1 69.640404 0.0699 93.033203 1.0 94.036598 0.0515 137.0233 0.1702 END IONS BEGIN IONS TITLE=CCMSLIB00013639261 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639261 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639261 SCANS=1 69.532402 0.0634 95.012604 0.0283 96.9599 0.0423 97.959297 0.0403 112.955101 0.0356 113.954201 0.0224 121.028198 0.0953 123.007599 0.2498 138.031204 0.1494 140.950104 0.0616 141.949402 0.0448 153.002502 0.1711 166.997696 0.2847 168.945496 0.0341 182.021301 1.0 183.024796 0.0628 197.044907 0.3333 END IONS BEGIN IONS TITLE=CCMSLIB00013639263 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639263 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639263 SCANS=1 70.947197 0.0161 121.028297 0.0292 133.028305 0.0222 134.036407 1.0 135.039597 0.0661 137.023193 0.19 139.039093 0.0771 149.059799 0.3465 150.047302 0.0477 178.026306 0.8907 179.029907 0.0586 193.050095 0.4857 END IONS BEGIN IONS TITLE=CCMSLIB00013639264 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639264 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639264 SCANS=1 69.651901 0.0121 107.048698 0.0103 134.036194 0.0252 135.044098 1.0 136.047501 0.0554 179.033905 0.2749 END IONS BEGIN IONS TITLE=CCMSLIB00013639265 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639265 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639265 SCANS=1 51.022499 0.0041 71.023804 0.0074 81.033096 0.0126 107.012398 0.057 123.007401 0.029 125.023003 0.0154 151.002502 0.2758 152.007507 0.0174 167.033905 0.0118 180.041901 1.0 181.045303 0.0658 195.065399 0.3056 END IONS BEGIN IONS TITLE=CCMSLIB00013639266 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639266 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639266 SCANS=1 71.021896 0.013 93.033203 0.007 121.028397 0.0122 133.028397 0.0758 134.036194 0.1238 135.044098 0.4215 136.047501 0.0161 137.023407 0.0936 139.039001 0.0302 150.031006 0.0115 161.023499 0.2409 162.026596 0.0128 178.026505 0.031 179.034195 0.2892 180.037796 0.0173 207.065796 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639268 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639268 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639268 SCANS=1 71.426804 0.0136 104.994301 0.0166 133.028503 0.2123 154.991699 0.1198 177.018707 0.0947 178.043594 0.0367 192.988998 0.0245 200.997101 0.0151 206.057907 1.0 207.061401 0.083 221.022705 0.533 221.842407 0.0195 END IONS BEGIN IONS TITLE=CCMSLIB00013639269 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639269 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639269 SCANS=1 71.056297 0.0153 111.0075 0.0525 124.015503 0.0525 125.0233 0.3626 126.026802 0.0221 127.0028 0.0203 136.986801 0.0358 139.002594 0.0482 140.010498 0.0791 168.005707 0.0967 169.013306 0.4758 170.016907 0.0262 197.044998 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639270 PEPMASS=203.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639270 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639270 SCANS=1 69.510101 0.0495 72.007896 0.2592 74.023399 0.2604 116.049301 0.9239 117.052803 0.048 129.057205 0.0117 130.065094 0.0234 142.065094 0.2514 143.068207 0.0169 159.091797 0.242 160.0952 0.0154 186.055405 0.044 203.081802 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639271 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639271 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639271 SCANS=1 63.0224 0.0314 65.0019 0.0512 70.977303 0.0164 83.012398 0.0499 93.033203 0.0105 107.012398 0.1378 109.028099 0.0098 121.028198 0.1334 139.038803 0.0112 149.0233 0.018 151.002594 0.5918 152.006302 0.0181 161.023804 0.0085 163.003204 0.0103 164.010193 0.0123 169.013596 0.0089 178.997894 0.2164 193.013397 0.0113 229.050095 0.0161 245.046295 0.016 257.045013 0.011 273.04071 0.0326 301.035614 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639272 PEPMASS=609.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639272 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639272 SCANS=1 121.028 0.0114 151.002502 0.0622 163.002594 0.0112 178.997894 0.0427 218.830902 0.0086 227.035095 0.0097 243.029205 0.0212 254.022003 0.0114 255.029999 0.1219 256.034485 0.0083 271.024902 0.2277 272.030212 0.0314 300.027893 0.6633 301.034912 0.3372 302.03949 0.0295 343.045105 0.0082 609.148315 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639273 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639273 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639273 SCANS=1 93.033401 0.0077 141.069794 0.0084 143.020493 0.1312 157.065002 0.0228 159.080597 0.0307 162.997894 0.0096 181.065201 0.013 182.0728 0.0168 183.080795 0.0345 185.060303 0.1673 186.0634 0.0143 225.055496 0.0402 226.058899 0.019 227.033203 1.0112 END IONS BEGIN IONS TITLE=CCMSLIB00013639274 PEPMASS=389.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639274 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639274 SCANS=1 69.021896 0.0267 143.049301 0.0263 157.065002 0.0079 159.080399 0.0131 181.065399 0.0085 183.080795 0.0177 185.060303 0.0597 197.060303 0.0149 198.067993 0.0116 225.055405 0.0807 226.062897 0.0402 227.071198 1.0 228.074402 0.0782 389.124786 0.1331 END IONS BEGIN IONS TITLE=CCMSLIB00013639275 PEPMASS=389.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639275 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639275 SCANS=1 70.310402 0.0092 143.049393 0.0363 157.065002 0.0094 159.080505 0.0154 182.073303 0.0044 183.0811 0.0242 185.060303 0.0897 186.063904 0.0046 225.056 0.0089 227.071304 1.0 228.0746 0.0844 389.125305 0.0633 END IONS BEGIN IONS TITLE=CCMSLIB00013639276 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639276 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639276 SCANS=1 70.9459 0.0044 109.028297 0.0066 135.044296 0.0096 141.070404 0.0045 143.049194 0.0093 157.065002 0.0127 158.036606 0.0061 159.044296 0.1361 160.048004 0.0078 161.023102 0.01 171.081207 0.0047 172.052505 0.006 173.060196 0.0295 175.075806 0.0421 181.065201 0.009 183.044601 0.0076 185.060394 0.0096 197.060196 0.0087 198.068207 0.006 199.0578 0.0436 200.0466 0.0088 201.055298 0.1347 202.058502 0.0086 215.070496 0.0062 225.055405 0.0327 243.066299 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639277 PEPMASS=453.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639277 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639277 SCANS=1 69.092903 0.0402 93.033096 0.0847 119.049103 0.0519 121.028297 0.0203 145.028793 0.0112 181.065094 0.012 197.059998 0.0292 198.067993 0.0095 211.039597 0.0095 213.055099 0.0094 224.047699 0.0124 225.054993 0.0897 226.062302 0.0385 240.042892 0.019 241.049698 0.0168 253.050705 0.0355 263.071411 0.0141 265.087097 0.0154 273.09021 0.0155 275.072296 0.0103 277.086914 0.0196 279.102692 0.0148 289.087494 0.0208 291.102997 0.0124 297.091309 0.0094 301.086914 0.0108 302.095398 0.0094 303.084595 0.0261 305.082397 0.0187 315.103394 0.0125 317.082397 0.0173 319.0979 0.0099 329.082886 0.0135 333.077515 0.0363 343.097595 0.0163 345.077515 0.0403 346.084503 0.0361 347.09259 0.0917 348.095215 0.0151 359.093201 0.0664 360.097198 0.0148 365.118896 0.0102 367.134186 0.01 369.113708 0.031 383.129608 0.0111 385.145508 0.0241 409.145294 0.0106 411.124512 0.0337 435.124695 0.0353 453.135101 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639278 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639278 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639278 SCANS=1 70.609299 0.0082 159.044205 0.0468 173.060196 0.0127 175.075607 0.0221 199.075806 0.0234 201.055206 0.0812 225.055206 0.0159 241.050598 0.025 243.066193 1.0 244.069702 0.0888 405.119995 0.4122 END IONS BEGIN IONS TITLE=CCMSLIB00013639279 PEPMASS=160.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639279 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639279 SCANS=1 69.559799 0.0666 96.043999 0.1223 98.0597 0.2321 116.070396 1.0 117.073799 0.0413 142.049805 0.8557 143.052994 0.0339 160.060501 0.938 END IONS BEGIN IONS TITLE=CCMSLIB00013639281 PEPMASS=173.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639281 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639281 SCANS=1 69.4245 0.0183 112.086502 0.0047 114.054802 0.0143 131.158295 1.0051 132.0849 0.0352 156.076996 0.0418 173.103607 0.0909 END IONS BEGIN IONS TITLE=CCMSLIB00013639282 PEPMASS=131.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639282 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639282 SCANS=1 58.027901 0.057 70.027802 0.4507 71.023598 0.1283 72.007599 0.1898 95.023003 0.2508 111.018402 0.0537 113.034302 0.6279 114.018402 1.0 115.0215 0.0548 131.044907 0.1712 END IONS BEGIN IONS TITLE=CCMSLIB00013639283 PEPMASS=132.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Aspartic_acid_(L-) [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=CCMSLIB00013639283 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639283 SCANS=1 69.1409 0.3378 71.012398 0.1523 88.039001 1.0 115.002502 0.2883 132.029007 0.2705 END IONS BEGIN IONS TITLE=CCMSLIB00013639284 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Biotin [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=C(CCCC(O)=O)[C@H]1[C@@]2([C@@](NC(=O)N2)(CS1)[H])[H] INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639284 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639284 SCANS=1 68.049004 0.0139 70.261299 0.0196 74.005501 0.0281 95.023598 0.0091 120.080498 0.0162 122.096001 0.0391 139.057404 0.018 156.084198 0.0503 165.102295 0.0352 166.086197 0.2073 167.089996 0.0115 191.082306 0.0077 197.092194 0.0159 199.091003 0.0493 200.074402 0.3523 201.077499 0.0192 209.0923 0.0351 243.080505 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639285 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639285 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639285 SCANS=1 57.0327 0.0413 67.017502 0.0148 85.028 0.2242 86.031403 0.0089 87.0075 0.3637 88.010803 0.0092 101.023201 0.0075 111.0075 1.0 112.010902 0.0355 129.018204 0.0653 130.997498 0.0157 147.0289 0.0083 154.998001 0.0064 173.008301 0.0243 191.019104 0.1398 END IONS BEGIN IONS TITLE=CCMSLIB00013639287 PEPMASS=146.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639287 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639287 SCANS=1 71.076202 0.0561 102.054604 1.0 128.034195 0.4292 146.044998 0.1833 END IONS BEGIN IONS TITLE=CCMSLIB00013639288 PEPMASS=145.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639288 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639288 SCANS=1 58.028 0.1249 74.023399 0.1576 84.044197 0.4147 101.0709 0.1758 109.039597 0.346 125.0345 0.2048 127.050301 1.0 128.034302 0.5162 145.061005 0.831 END IONS BEGIN IONS TITLE=CCMSLIB00013639289 PEPMASS=154.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639289 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639289 SCANS=1 67.028801 0.0273 70.164803 0.033 72.007401 0.0666 80.036499 0.0529 81.043701 0.0731 93.044403 0.4367 94.047897 0.0178 108.055298 0.0724 109.039497 0.0435 110.071098 0.1456 118.039703 0.0207 136.050507 0.0677 137.034698 0.3848 154.061203 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639291 PEPMASS=130.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Leucine_(L-) [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=CCMSLIB00013639291 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639291 SCANS=1 69.621696 0.1099 97.121399 0.0261 130.085907 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639292 PEPMASS=145.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639292 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639292 SCANS=1 70.257698 0.0782 102.054298 0.1147 128.033798 0.0676 145.096802 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639293 PEPMASS=133.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639293 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639293 SCANS=1 71.038902 0.6611 72.9916 0.0981 89.023102 0.0745 115.002403 1.0 116.005798 0.0583 133.013107 0.2425 END IONS BEGIN IONS TITLE=CCMSLIB00013639295 PEPMASS=122.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639295 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639295 SCANS=1 71.432602 0.1114 78.033302 0.3529 94.028297 0.1133 122.0233 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639297 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639297 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639297 SCANS=1 69.7258 0.0375 71.030602 0.1738 88.039001 1.0 89.042397 0.0213 99.0438 0.0294 116.070503 0.0161 146.081207 0.5308 147.084793 0.0208 218.102905 0.3086 END IONS BEGIN IONS TITLE=CCMSLIB00013639298 PEPMASS=164.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639298 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639298 SCANS=1 71.429298 0.0366 72.007698 0.3269 119.049004 0.0303 121.028397 0.0664 147.044296 1.0 148.047699 0.0669 164.070908 0.665 164.894699 0.0988 END IONS BEGIN IONS TITLE=CCMSLIB00013639299 PEPMASS=114.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Proline_(L-) [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=CCMSLIB00013639299 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639299 SCANS=1 66.033401 0.0166 86.023201 0.0095 114.054604 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639300 PEPMASS=104.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Serine_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@@H](C(O)=O)(CO)N INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639300 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639300 SCANS=1 72.007698 0.842 74.023399 1.0 104.034103 0.4602 END IONS BEGIN IONS TITLE=CCMSLIB00013639301 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639301 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639301 SCANS=1 55.017101 0.024 59.012402 0.5079 69.321098 0.1135 71.012398 0.5591 72.0158 0.0235 73.028 0.2345 83.012199 0.0345 85.028099 0.1045 87.007301 0.0222 89.023003 0.6363 97.028297 0.0525 101.022903 0.5982 113.023102 0.0981 115.038902 0.0492 119.033997 0.12 131.033798 0.0509 149.044495 0.024 163.060303 0.0785 181.071198 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639303 PEPMASS=118.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Threonine_(L-) [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=[C@H]([C@@H](C)O)(C(O)=O)N INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639303 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639303 SCANS=1 70.035698 0.0395 72.007698 0.6465 74.0233 1.0 117.988701 0.2607 END IONS BEGIN IONS TITLE=CCMSLIB00013639304 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639304 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639304 SCANS=1 69.598099 0.0604 72.007698 0.2041 93.033302 0.1964 119.049004 0.3949 136.982697 0.0881 163.039307 0.6222 180.065994 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639305 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639305 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639305 SCANS=1 57.0327 0.0601 65.001999 0.0243 70.993797 0.0221 83.012398 0.0619 107.012703 0.037 125.0233 1.0 126.026604 0.0283 133.028702 0.0236 151.002594 0.1269 152.010696 0.0773 153.017807 0.0262 157.065002 0.0282 173.059601 0.0406 177.055099 0.1053 178.998001 0.0944 199.0755 0.0385 201.055099 0.112 215.070801 0.0691 219.066299 0.0268 243.066406 0.1757 259.06131 0.9659 260.065002 0.0819 269.046387 0.0301 287.056488 0.6724 END IONS BEGIN IONS TITLE=CCMSLIB00013639306 PEPMASS=311.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639306 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639306 SCANS=1 59.012402 0.0229 70.713097 0.0246 72.991699 0.0359 87.007202 0.0909 103.002197 0.0291 135.044098 0.3157 136.047302 0.0198 149.007996 1.0 150.011398 0.0261 179.034103 0.5253 180.037598 0.0248 END IONS BEGIN IONS TITLE=CCMSLIB00013639307 PEPMASS=433.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639307 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639307 SCANS=1 69.089897 0.0996 151.002594 0.0534 163.002899 0.0156 178.998199 0.0207 243.029999 0.0511 254.022598 0.0201 255.030197 0.1683 256.0336 0.0171 271.025085 0.3534 272.029602 0.0432 300.028015 1.0 301.034302 0.2419 302.039703 0.0131 433.07901 0.7141 END IONS BEGIN IONS TITLE=CCMSLIB00013639308 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639308 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639308 SCANS=1 57.0331 0.0148 69.605202 0.0531 81.033302 0.0155 83.012497 0.0207 95.049004 0.0278 97.028099 0.0511 109.028198 0.2251 121.028503 0.0228 122.035599 0.0104 123.043999 0.1354 125.0233 0.1859 135.044098 0.0137 137.0233 0.0963 138.031494 0.0139 139.039001 0.0295 149.0233 0.0412 151.039093 0.0918 159.0439 0.0164 160.051697 0.0169 161.041794 0.065 162.031799 0.012 163.038895 0.01 164.010605 0.0248 165.018204 0.0492 167.034103 0.0259 175.057297 0.038 179.034302 0.0804 187.039505 0.0448 188.046799 0.0385 202.063004 0.0177 203.070908 0.1328 205.050201 0.0974 221.081497 0.0398 227.071899 0.0277 245.081894 0.2904 246.085205 0.0211 247.061295 0.0107 289.072296 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639309 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639309 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639309 SCANS=1 57.0331 0.0157 68.9692 0.1383 81.033203 0.0211 83.012497 0.022 95.048798 0.0282 97.028297 0.0458 109.028198 0.1957 121.028397 0.0252 123.044098 0.1144 125.023201 0.1692 137.023407 0.0989 139.039398 0.0201 149.023499 0.0331 151.0392 0.0805 159.044403 0.0175 161.060104 0.0511 164.011002 0.0295 165.0186 0.0432 167.033798 0.0253 175.039093 0.017 179.034393 0.1125 187.039703 0.0489 188.046707 0.0267 202.062607 0.0177 203.070999 0.136 205.050095 0.1208 221.081604 0.041 227.071594 0.0199 245.082001 0.3493 247.061798 0.0157 289.072388 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639310 PEPMASS=285.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639310 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639310 SCANS=1 93.033302 0.0101 107.012604 0.0086 143.049103 0.0059 151.002808 0.0167 159.044296 0.0066 163.002899 0.0071 169.065201 0.0077 171.044601 0.0064 185.060303 0.0151 187.039703 0.008 211.039597 0.0064 213.055496 0.0075 214.026398 0.0064 229.050598 0.0143 239.035294 0.0073 243.030396 0.0064 257.04541 0.0093 285.041107 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639311 PEPMASS=463.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639311 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639311 SCANS=1 70.966797 0.0135 151.002808 0.0713 163.003006 0.0138 178.997894 0.0356 227.034698 0.0146 243.030197 0.0365 254.022507 0.0171 255.030396 0.1549 256.034302 0.014 271.025299 0.3106 272.030701 0.0346 300.028198 0.9532 301.0354 0.4828 302.039398 0.0281 463.089905 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639312 PEPMASS=123.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639312 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639312 SCANS=1 70.280701 0.0164 95.012497 0.0209 105.033302 0.0225 108.020699 0.0691 122.036201 0.1643 123.044701 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639313 PEPMASS=287.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639313 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639313 SCANS=1 63.0228 0.0092 65.0019 0.061 70.691902 0.0388 83.012604 0.031 107.009102 0.1509 109.028297 0.0147 125.0233 0.0366 135.044006 0.8014 136.047699 0.0435 151.002808 1.0 152.005997 0.043 169.014099 0.0077 287.056488 0.2084 END IONS BEGIN IONS TITLE=CCMSLIB00013639314 PEPMASS=579.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639314 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639314 SCANS=1 63.0224 0.0083 65.001801 0.0306 70.626503 0.009 83.012299 0.0141 93.033203 0.0245 107.012604 0.077 119.049004 0.1706 120.052498 0.0115 125.023201 0.0256 145.028503 0.032 151.002701 0.6107 152.006104 0.0235 164.010498 0.01 165.018295 0.0197 175.003006 0.0146 177.0186 0.0402 185.059906 0.012 187.038696 0.0093 193.013596 0.0204 205.013702 0.008 227.070999 0.0206 235.024307 0.032 271.061707 0.4929 272.065308 0.0301 313.071686 0.0223 339.07309 0.0184 459.116486 0.1061 460.117401 0.0122 579.173523 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639315 PEPMASS=301.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639315 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639315 SCANS=1 63.0224 0.0278 65.0019 0.0591 69.796501 0.0488 83.012497 0.0391 93.032898 0.0129 107.012497 0.1335 109.028198 0.0123 121.028297 0.1335 149.023407 0.0277 151.002808 0.5794 152.006393 0.016 163.020905 0.0192 164.010605 0.013 169.014008 0.0125 179.006195 0.2552 180.002197 0.0103 193.013397 0.0093 229.050995 0.0138 245.044403 0.011 255.030594 0.0103 273.040497 0.0332 300.025513 0.0111 301.035889 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639316 PEPMASS=447.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639316 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639316 SCANS=1 69.1371 0.1122 107.012802 0.0163 109.028198 0.0148 121.028099 0.0235 151.002808 0.1353 163.003098 0.0289 178.997696 0.0583 227.0354 0.0178 243.030197 0.0456 245.046097 0.0227 255.030106 0.1806 271.025208 0.3212 272.029785 0.0415 283.024902 0.0174 300.028107 0.7686 301.054199 0.6339 302.039703 0.0427 447.094391 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639317 PEPMASS=609.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639317 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639317 SCANS=1 70.977798 0.0115 151.002808 0.0629 163.002594 0.0104 178.997803 0.0239 243.029907 0.0232 254.022202 0.0102 255.030197 0.096 271.025208 0.1879 272.029388 0.0198 300.028015 0.527 301.035004 0.2854 302.040009 0.0234 343.048401 0.0092 609.147583 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639318 PEPMASS=633.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639318 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639318 SCANS=1 59.012501 0.0292 71.024498 0.0994 73.028099 0.0385 83.012497 0.0198 85.028198 0.0449 99.007599 0.0135 101.023201 0.0898 113.023201 0.0482 161.044693 0.0261 633.402588 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639319 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Anthranilic_acid [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=CCMSLIB00013639319 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639319 SCANS=1 69.902199 0.0872 92.049301 1.0 93.0429 0.1301 136.039307 0.1245 136.942795 0.146 END IONS BEGIN IONS TITLE=CCMSLIB00013639320 PEPMASS=121.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Benzoic_acid [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O=C(O)C=1C=CC=CC1 INCHI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) INCHIAUX=WPYMKLBDIGXBTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639320 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639320 SCANS=1 70.627502 0.1857 94.028503 0.0946 121.028397 1.0 122.023804 0.1058 END IONS BEGIN IONS TITLE=CCMSLIB00013639321 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639321 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639321 SCANS=1 71.487701 0.0618 105.069603 0.0582 119.049004 0.0714 131.048904 0.1938 133.064606 0.1656 147.0439 0.0568 149.059692 0.1908 192.042007 0.0705 207.065506 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639322 PEPMASS=123.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639322 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639322 SCANS=1 71.484703 0.0328 79.053802 0.3762 81.033096 0.3367 95.012497 0.4196 122.023102 0.0371 123.025703 1.4069 123.980301 0.1073 END IONS BEGIN IONS TITLE=CCMSLIB00013639323 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639323 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639323 SCANS=1 93.033203 0.0136 106.040901 0.0085 111.007103 0.0081 121.028198 0.0417 133.028198 0.0332 134.036194 0.5209 135.039505 0.0345 137.023102 0.2439 138.026596 0.0164 139.038803 0.0751 149.041306 0.0285 150.031097 0.0288 178.026199 1.0 179.029694 0.0815 193.049698 0.245 END IONS BEGIN IONS TITLE=CCMSLIB00013639324 PEPMASS=153.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639324 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639324 SCANS=1 69.033203 0.0091 70.867104 0.013 81.033203 0.0112 97.028198 0.0173 107.012802 0.031 109.028198 0.0096 123.007698 0.0142 124.0158 0.0046 125.023399 0.1145 126.0271 0.0077 151.002899 0.1004 152.0065 0.005 153.018494 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639325 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639325 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639325 SCANS=1 70.657402 0.0088 81.033203 0.0287 95.048798 0.0075 107.012703 0.0147 121.028297 0.0105 123.044098 0.0454 124.015404 0.0165 125.023399 0.2067 126.026703 0.0091 139.0392 0.011 151.002808 0.0204 167.034195 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639327 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639327 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639327 SCANS=1 70.967003 0.0157 107.012604 0.0105 123.007599 0.0118 124.015404 0.0274 125.023598 0.1115 151.002701 0.0469 166.026199 0.0208 195.065704 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639328 PEPMASS=109.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639328 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639328 SCANS=1 70.623703 0.0088 81.033203 0.0231 91.017601 0.0227 108.020302 0.1179 109.028297 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639330 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639330 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639330 SCANS=1 69.456299 0.0182 123.007401 0.0374 136.982498 0.0208 151.002594 0.498 152.005005 0.0238 166.026199 1.0 167.029694 0.0672 181.050003 0.2195 END IONS BEGIN IONS TITLE=CCMSLIB00013639331 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639331 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639331 SCANS=1 71.424202 0.0118 95.048798 0.0115 105.033203 0.0136 107.049004 0.0339 108.020302 0.0166 109.028099 0.0142 121.028198 0.0681 122.036003 0.3937 123.043404 0.0345 124.016899 0.0345 136.033493 0.0856 137.041794 1.0521 138.063095 0.0754 154.026001 0.0575 181.049805 0.2175 END IONS BEGIN IONS TITLE=CCMSLIB00013639332 PEPMASS=125.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639332 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639332 SCANS=1 69.033096 0.0695 70.272598 0.0403 79.017502 0.0173 81.033203 0.0209 95.012398 0.0152 97.028297 0.0664 107.012604 0.0161 124.015602 0.0254 125.0233 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639333 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639333 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639333 SCANS=1 70.630203 0.0098 121.028198 0.0137 123.044296 0.0198 149.023193 0.0822 177.018494 0.8043 178.022202 0.0427 191.034302 0.0148 192.042297 1.0 193.045807 0.0752 207.065796 0.2684 END IONS BEGIN IONS TITLE=CCMSLIB00013639334 PEPMASS=191.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639334 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639334 SCANS=1 69.616798 0.0169 91.053802 0.0066 95.048897 0.0153 103.054001 0.0405 119.049004 0.0785 120.052498 0.0051 121.028297 0.0059 135.043793 0.0038 147.044098 0.1228 148.047501 0.0075 163.039398 0.0167 191.034103 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639335 PEPMASS=177.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639335 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639335 SCANS=1 69.890503 0.0098 93.033302 0.0222 95.049103 0.0044 105.033302 0.0289 121.028297 0.0454 123.044197 0.0245 132.020599 0.0089 133.028503 0.0481 149.023407 0.0437 177.018707 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639336 PEPMASS=703.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Brandy_tannin_A [M-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=CCMSLIB00013639336 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639336 SCANS=1 70.533699 0.0216 273.004608 0.0405 274.011993 0.0542 275.020203 0.0803 703.117126 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639337 PEPMASS=443.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639337 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639337 SCANS=1 55.016998 0.0126 57.0331 0.0091 59.012402 0.2298 69.805702 0.0401 71.011803 0.1278 73.009903 0.042 83.012398 0.0195 85.028 0.0498 89.023003 0.1687 95.012497 0.0141 99.007202 0.0146 101.022301 0.1729 113.023003 0.0818 119.033699 0.0817 161.044205 0.0116 189.127899 0.0097 237.1492 0.0091 443.193909 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639338 PEPMASS=362.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639338 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639338 SCANS=1 69.431801 0.0422 78.957703 1.0 97.045403 0.1256 133.014496 0.0219 150.041306 0.0547 150.979095 0.0079 211.001007 0.1051 319.044586 0.0072 362.051514 0.5428 END IONS BEGIN IONS TITLE=CCMSLIB00013639339 PEPMASS=347.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639339 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639339 SCANS=1 70.262398 0.0256 78.9571 1.0 92.024101 0.0191 96.968201 0.4424 135.030197 0.2107 138.979401 0.0233 150.979004 0.0429 192.989899 0.0113 211.001007 0.0615 347.04071 0.6505 END IONS BEGIN IONS TITLE=CCMSLIB00013639340 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639340 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639340 SCANS=1 78.957703 1.0 96.9683 0.3123 134.046204 0.1468 138.979095 0.0209 150.979599 0.0355 211.001007 0.0326 346.056488 0.6058 END IONS BEGIN IONS TITLE=CCMSLIB00013639341 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Fructose [M-H]- 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=CCMSLIB00013639341 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639341 SCANS=1 59.012402 0.878 71.236397 1.2566 89.023003 0.7942 134.987 0.4467 179.070999 0.2241 END IONS BEGIN IONS TITLE=CCMSLIB00013639342 PEPMASS=179.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Galactose [M-H]- 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=CCMSLIB00013639342 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639342 SCANS=1 59.012299 1.0 71.012299 0.8407 85.027901 0.0795 89.022903 0.6868 101.022903 0.1093 113.022903 0.12 END IONS BEGIN IONS TITLE=CCMSLIB00013639343 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639343 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639343 SCANS=1 59.012501 0.4003 69.459801 0.2278 71.012497 0.6085 73.028099 0.4927 83.012497 0.1424 85.028099 0.0878 87.007301 0.0734 89.023102 0.5397 97.028198 0.3582 101.023201 1.0 113.023201 0.2433 115.038803 0.0807 119.033897 0.2214 143.033997 0.2095 161.044693 0.7811 179.055405 0.329 221.065994 0.301 END IONS BEGIN IONS TITLE=CCMSLIB00013639344 PEPMASS=503.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639344 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639344 SCANS=1 59.012402 0.2583 71.012398 0.3901 73.028099 0.3171 83.012497 0.0919 85.028099 0.0455 87.0075 0.0416 89.023003 0.2902 95.012497 0.0377 97.028099 0.2375 101.023102 0.6197 113.023201 0.1546 115.038902 0.0588 119.033699 0.1313 125.023399 0.0342 143.033997 0.1438 161.0448 1.0 179.055496 0.3154 221.066299 0.2523 263.077515 0.0527 281.088806 0.0806 341.109589 0.1898 383.120514 0.1284 425.1315 0.0813 END IONS BEGIN IONS TITLE=CCMSLIB00013639345 PEPMASS=341.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639345 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639345 SCANS=1 55.017502 0.0135 58.004601 0.0261 59.012402 0.5623 69.460098 0.0927 71.011902 0.5336 73.009903 0.0725 83.012497 0.0363 85.028099 0.0893 87.0075 0.0448 89.023003 1.0 90.026497 0.0195 95.012604 0.0213 97.028 0.0126 101.023201 0.6886 102.026604 0.0202 113.023201 0.261 119.033897 0.2397 125.0233 0.0181 131.033997 0.049 143.033905 0.089 149.044693 0.0407 161.0448 0.1617 179.055603 0.7942 180.058807 0.0344 221.066498 0.6608 222.069901 0.0282 END IONS BEGIN IONS TITLE=CCMSLIB00013639346 PEPMASS=179.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639346 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639346 SCANS=1 55.0172 0.0105 57.033199 0.0145 59.012501 0.0939 69.033203 0.0288 71.237099 0.1518 73.028198 0.068 75.0075 0.0133 81.033203 0.0143 83.012497 0.0454 85.028198 0.1468 87.0075 0.7584 88.010803 0.0207 89.022903 0.0545 95.012604 0.0173 97.028198 0.0753 99.0075 0.187 101.023201 0.1014 111.007401 0.0107 113.023201 0.0396 117.018204 0.206 125.023399 0.1294 129.018295 0.0279 134.986801 0.0149 141.018295 0.1032 159.029007 0.0556 161.044693 0.6868 162.048004 0.0277 177.0401 0.0471 179.062195 1.0176 END IONS BEGIN IONS TITLE=CCMSLIB00013639347 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639347 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639347 SCANS=1 59.012402 0.6303 69.365097 0.1195 71.012398 0.4396 85.028099 0.0395 87.0075 0.0318 89.023102 0.8859 101.023102 0.288 113.023102 0.2137 119.033798 0.3229 131.033798 0.0434 143.034302 0.074 149.044296 0.035 161.044693 0.0908 179.055893 0.4421 341.109711 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639348 PEPMASS=669.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639348 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639348 SCANS=1 97.125298 0.0146 218.427094 0.0135 437.308105 0.0634 455.317291 0.0444 517.317627 0.7376 518.321228 0.1834 669.330505 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639350 PEPMASS=831.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639350 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639350 SCANS=1 59.012001 0.0656 71.031097 0.0498 89.023102 0.0426 101.023201 0.0294 125.0233 0.0432 168.005798 0.019 169.013702 0.0729 211.024307 0.1253 271.046112 0.0781 517.31842 0.0311 679.371582 0.0581 831.382812 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639351 PEPMASS=993.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=3-O-[(6-O-Galloyl)-b-D-glucopyranosyl]-28-O-[b-D-glucopyranosyl]bartogenic_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-INVVPUETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639351 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639351 SCANS=1 70.063499 0.0135 71.012497 0.0319 85.028198 0.006 89.023003 0.0316 101.023102 0.0278 107.012604 0.0086 113.023003 0.0185 119.033897 0.0156 123.007896 0.005 125.023399 0.0462 140.0103 0.0055 151.002701 0.0065 168.005905 0.0256 169.013504 0.0883 211.024506 0.1482 212.028397 0.0067 271.046295 0.0927 313.0578 0.0121 455.319305 0.0173 517.320312 0.0228 679.37323 0.0744 680.37207 0.0144 831.383789 0.1836 832.387207 0.0479 841.425171 0.0427 842.428528 0.0104 993.4328 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639352 PEPMASS=993.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639352 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639352 SCANS=1 71.304199 0.0719 89.023201 0.0527 101.023201 0.0364 113.023598 0.026 119.033897 0.026 125.023499 0.0458 168.005096 0.031 169.013794 0.0991 211.024796 0.1701 271.046814 0.0991 517.32251 0.0227 679.374817 0.0622 831.384216 0.1626 832.386902 0.0567 841.42688 0.0422 993.436279 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639353 PEPMASS=517.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639353 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639353 SCANS=1 69.009697 0.09 437.306793 0.3309 438.311005 0.0441 455.31601 0.221 456.321991 0.0405 517.318298 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639354 PEPMASS=517.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639354 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639354 SCANS=1 70.993103 0.0161 437.308105 0.0443 455.317688 0.0329 499.310089 0.0065 517.318176 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639356 PEPMASS=669.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639356 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639356 SCANS=1 70.9823 0.0172 107.012299 0.0251 123.0075 0.0219 125.0233 0.2359 126.026802 0.0139 151.002899 0.0074 169.019394 0.5208 170.016998 0.0242 669.329895 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639357 PEPMASS=669.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639357 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639357 SCANS=1 71.053802 0.0305 107.012604 0.0413 125.023102 0.3695 169.013504 1.0 170.017105 0.0344 517.319702 0.1163 518.32019 0.0187 669.3302 0.9537 END IONS BEGIN IONS TITLE=CCMSLIB00013639358 PEPMASS=831.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639358 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639358 SCANS=1 71.4505 0.0209 107.012398 0.0653 123.0075 0.0235 125.023399 0.2416 139.002396 0.0101 151.002594 0.0121 169.013702 0.5984 170.017197 0.0223 669.332886 0.0281 831.382874 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639359 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639359 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639359 SCANS=1 71.071297 0.012 111.007301 0.0063 123.007401 0.0267 125.023201 0.0185 136.987503 0.0056 139.002502 0.0215 140.010696 0.0159 151.002594 0.0206 168.005493 0.0362 169.013596 0.03 655.350281 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639360 PEPMASS=817.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639360 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639360 SCANS=1 59.012199 0.0055 71.049103 0.0204 85.028099 0.0056 95.012199 0.0078 101.0233 0.0076 107.012703 0.0176 111.006897 0.0069 123.007599 0.0642 124.015404 0.0058 125.023399 0.088 139.002808 0.0192 140.0103 0.0173 141.0186 0.0085 151.002808 0.0407 168.005295 0.0057 169.013596 0.1521 170.016907 0.0056 211.024307 0.0133 313.057587 0.0115 755.4021 0.0257 756.407898 0.0095 773.410278 0.0091 799.393799 0.0112 817.403381 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639361 PEPMASS=817.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639361 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639361 SCANS=1 71.044197 0.0202 85.027901 0.0075 101.023201 0.0084 107.012604 0.0089 123.007599 0.0622 125.023201 0.0922 139.002701 0.0247 140.010406 0.0107 141.018097 0.0079 151.002502 0.0439 168.005707 0.0151 169.013504 0.1529 211.024002 0.017 271.046692 0.0151 313.058289 0.0119 755.40387 0.0394 799.392822 0.012 817.403381 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639362 PEPMASS=503.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639362 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639362 SCANS=1 69.022903 0.0637 379.301392 0.0253 391.30191 0.0192 401.286285 0.0142 409.312286 0.1112 410.315887 0.0201 419.297211 0.0108 421.312592 0.0383 439.32251 0.0161 441.34021 0.0708 442.341614 0.0125 453.302002 0.0542 454.303497 0.0111 457.333099 0.032 473.327789 0.039 485.328094 0.04 503.338898 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639364 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639364 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639364 SCANS=1 70.978798 0.0142 111.007202 0.0097 123.007599 0.0228 125.023499 0.0146 139.003006 0.0178 140.010193 0.0156 151.002808 0.0256 153.018494 0.009 168.0056 0.0232 169.013794 0.0277 593.350586 0.0296 611.360596 0.015 655.350586 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639366 PEPMASS=817.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639366 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639366 SCANS=1 71.053299 0.0214 111.007698 0.0074 123.007599 0.0291 125.023399 0.0216 139.002899 0.0174 140.010498 0.0166 151.002502 0.0149 153.0186 0.0087 168.0056 0.03 169.013702 0.0291 593.350525 0.0258 611.358215 0.0098 637.34137 0.0072 655.350891 0.2442 656.355408 0.0769 817.403809 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639367 PEPMASS=817.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639367 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639367 SCANS=1 71.053703 0.0162 111.007301 0.0102 123.0075 0.0459 124.015701 0.0077 125.023201 0.0175 127.0028 0.0084 136.986801 0.007 139.002594 0.0231 140.010498 0.0321 141.018494 0.006 151.002899 0.0277 168.005402 0.0409 169.013397 0.0319 593.34967 0.0107 611.35907 0.0107 655.351013 0.0778 656.350708 0.0146 697.360413 0.0049 817.40387 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639368 PEPMASS=817.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639368 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639368 SCANS=1 70.985199 0.0112 111.007401 0.0137 123.007599 0.0406 124.015404 0.0111 125.0233 0.0208 127.003304 0.0076 136.987198 0.0077 139.002808 0.0215 140.010605 0.0243 151.002502 0.0234 168.0056 0.0312 169.013397 0.0319 593.350586 0.0121 611.361206 0.0127 655.352173 0.0609 656.352417 0.0151 817.403381 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639370 PEPMASS=501.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639370 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639370 SCANS=1 57.0327 0.006 71.053299 0.0151 73.028 0.0094 363.271515 0.0094 377.287292 0.0063 379.302704 0.0076 387.270386 0.0104 391.302094 0.0059 393.316986 0.0224 401.286102 0.0231 403.303192 0.0115 409.312897 0.012 417.281403 0.0109 419.297913 0.015 421.312195 0.0836 422.315887 0.0118 437.307312 0.0069 439.323303 0.0086 455.3172 0.0347 456.322388 0.0083 471.311005 0.0145 501.323303 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639371 PEPMASS=653.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639371 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639371 SCANS=1 111.007301 0.0154 123.0075 0.026 124.016098 0.0096 125.023201 0.0219 127.002197 0.007 136.987106 0.0089 139.002594 0.0177 140.010406 0.0254 151.002701 0.0181 168.005493 0.0486 169.013702 0.0258 653.334473 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639372 PEPMASS=979.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639372 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639372 SCANS=1 71.044403 0.013 107.011703 0.0179 123.006798 0.0483 125.023201 0.0811 139.001694 0.0177 151.001602 0.0385 168.005798 0.0107 169.012497 0.1561 211.0233 0.0146 271.045197 0.0138 313.055908 0.0228 755.403687 0.0397 799.391479 0.0212 817.403503 0.4571 818.407227 0.126 979.455994 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639373 PEPMASS=419.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639373 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639373 SCANS=1 71.4459 0.0415 138.030899 0.0275 139.038605 0.0321 153.054901 0.0381 221.081406 0.0504 250.083206 0.0257 313.071991 0.0448 327.088409 0.0381 329.066986 0.0326 343.082886 0.0475 344.090393 0.1096 358.105804 0.1784 359.1138 0.3095 360.116608 0.0437 373.130005 0.4323 374.133514 0.0414 389.124908 0.1679 404.148499 0.2799 405.151398 0.0334 419.171997 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639375 PEPMASS=969.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Quercotriterpenoside_V [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](OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@H](O)C6)[H])[H])([C@H](O)C(C)(C)CC3)[H] INCHI=InChI=1S/C50H66O19/c1-45(2)11-13-50(44(65)69-43-38(61)37(60)36(59)30(20-51)67-43)14-12-48(5)24(33(50)39(45)62)7-8-32-46(3)19-29(56)40(68-42(64)23-17-27(54)35(58)28(55)18-23)47(4,31(46)9-10-49(32,48)6)21-66-41(63)22-15-25(52)34(57)26(53)16-22/h7,15-18,29-33,36-40,43,51-62H,8-14,19-21H2,1-6H3/t29-,30-,31-,32-,33-,36-,37+,38-,39+,40+,43+,46+,47+,48-,49-,50+/m1/s1 INCHIAUX=DCBQAPCCJVNRHK-PCOVWJPVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639375 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639375 SCANS=1 69.148201 0.0516 107.011597 0.0077 111.006599 0.0091 123.006203 0.0245 125.023102 0.0619 139.002304 0.0151 140.010498 0.011 151.001297 0.019 168.003998 0.0388 169.013199 0.0895 593.353027 0.008 611.359802 0.0197 655.350586 0.0645 656.351685 0.0167 807.366211 0.4762 808.365479 0.1264 969.413696 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639376 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639376 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639376 SCANS=1 70.641502 0.0162 95.012001 0.0048 101.022499 0.0072 107.012001 0.0139 123.005898 0.0505 125.022598 0.085 126.026398 0.0047 136.987 0.0052 139.001999 0.0178 140.010605 0.0071 141.017899 0.0086 151.001801 0.0322 168.005402 0.0129 169.013107 0.1591 170.017807 0.0047 211.023193 0.0156 271.045013 0.0133 313.057404 0.0206 755.404114 0.0409 756.411194 0.0078 773.411072 0.0056 799.392517 0.0205 800.398499 0.0055 817.40332 0.432 818.40741 0.1241 979.456116 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639377 PEPMASS=817.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639377 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639377 SCANS=1 70.646004 0.0373 123.007698 0.027 125.0233 0.0297 139.002701 0.0153 140.010803 0.0195 151.002808 0.0299 168.005798 0.0388 169.013702 0.0776 655.351013 0.6918 656.405273 0.1785 817.403381 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639378 PEPMASS=817.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639378 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639378 SCANS=1 70.983597 0.0354 107.012497 0.0166 111.007698 0.0147 123.007896 0.0167 125.023399 0.1217 127.002899 0.0147 139.002594 0.0202 140.010605 0.0254 151.002502 0.0127 168.005905 0.0348 169.013107 0.1986 593.35022 0.029 637.339905 0.0425 655.350891 0.0534 817.403198 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639379 PEPMASS=979.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639379 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639379 SCANS=1 70.260002 0.0136 95.011803 0.005 101.022202 0.0056 107.011597 0.0141 123.0065 0.0451 125.0233 0.0768 139.001495 0.0179 140.010101 0.0096 141.018402 0.0057 151.001495 0.0349 168.004501 0.0127 169.013794 0.1488 211.022705 0.0159 271.044586 0.0139 313.055389 0.0178 755.403687 0.0331 756.408203 0.0079 773.409119 0.0055 799.393982 0.0149 817.40033 0.3322 818.407288 0.0974 979.456482 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639380 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639380 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639380 SCANS=1 71.076797 0.018 111.0075 0.009 123.007401 0.0209 125.0233 0.0228 139.002502 0.0161 140.0103 0.0189 151.002594 0.0221 168.005707 0.0311 169.013306 0.0378 611.361328 0.0147 655.350586 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639381 PEPMASS=655.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639381 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639381 SCANS=1 70.983101 0.0207 111.007103 0.0136 123.007401 0.0297 125.023102 0.0198 136.986801 0.0092 139.002594 0.0228 140.010605 0.0171 151.002701 0.0216 168.0056 0.0575 169.013199 0.0269 655.350891 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639382 PEPMASS=533.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639382 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639382 SCANS=1 55.616402 0.0045 69.144203 0.0544 71.048401 0.0052 252.277802 0.0043 389.284698 0.0057 395.298004 0.0059 423.290985 0.0137 437.270905 0.005 439.286285 0.0065 441.302002 0.0381 442.307312 0.0042 453.301697 0.111 454.303589 0.0167 467.280396 0.0172 469.299896 0.0057 471.276398 0.1712 472.315613 0.0259 485.292511 1.0 486.257996 0.1691 533.313477 0.777 END IONS BEGIN IONS TITLE=CCMSLIB00013639383 PEPMASS=695.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639383 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639383 SCANS=1 59.012402 0.0383 71.026001 0.0302 89.023003 0.0129 101.023102 0.0097 113.022903 0.0083 257.720093 0.0047 405.279388 0.0101 409.311096 0.0061 423.291504 0.0639 424.294403 0.0095 425.307404 0.0049 439.286713 0.0096 441.302094 0.0096 453.306305 0.0114 467.281586 0.0258 471.308289 0.1502 472.315491 0.0254 485.329712 0.4131 486.294891 0.0846 527.302673 0.0748 528.302917 0.0097 533.314026 0.0104 582.026978 0.0046 587.323486 0.0059 647.344971 0.1006 648.35022 0.0176 695.366577 1.0 696.11731 0.2801 END IONS BEGIN IONS TITLE=CCMSLIB00013639384 PEPMASS=501.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639384 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639384 SCANS=1 57.0331 0.0034 71.074997 0.0096 73.028198 0.0061 83.049103 0.0032 307.244293 0.0035 363.267792 0.004 377.286285 0.0057 379.302185 0.0066 385.294708 0.0043 387.270508 0.0084 391.303192 0.0037 393.316589 0.0163 401.286804 0.022 403.30191 0.0119 405.284088 0.0032 407.296204 0.006 409.311615 0.0079 417.281586 0.0093 419.2966 0.0178 421.312897 0.0687 422.316193 0.014 435.293091 0.0037 437.308807 0.0073 439.323303 0.0084 455.317596 0.0251 456.322693 0.0032 471.313385 0.0146 483.311707 0.0036 501.323212 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639385 PEPMASS=847.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Triterpene_847 [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=CCMSLIB00013639385 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639385 SCANS=1 69.033302 0.0051 70.636101 0.0139 97.027496 0.0068 107.009003 0.061 123.0075 0.0055 125.0233 0.5288 126.026802 0.0163 169.013199 1.0 170.016907 0.043 423.292603 0.0059 471.312714 0.0076 485.292603 0.0126 695.367493 0.0325 696.36853 0.011 847.37561 0.5553 END IONS BEGIN IONS TITLE=CCMSLIB00013639386 PEPMASS=669.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639386 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639386 SCANS=1 71.447502 0.0745 125.0233 0.2429 169.013306 0.5578 669.330688 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639387 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639387 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639387 SCANS=1 59.011902 0.0314 71.046303 0.0156 85.028 0.0087 89.023003 0.0298 101.023201 0.0271 107.012398 0.0104 113.023003 0.0113 119.0336 0.0102 123.007599 0.0325 125.0233 0.1444 139.002899 0.0115 151.002594 0.0187 168.005798 0.0194 169.013107 0.2215 170.016907 0.0106 173.117294 0.009 211.0242 0.0626 241.034607 0.0088 271.046295 0.0922 313.057098 0.0178 331.06781 0.0069 335.1716 0.0404 469.172089 0.0338 487.183411 0.276 488.186005 0.0426 639.194519 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639388 PEPMASS=639.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639388 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639388 SCANS=1 59.011902 0.0304 71.050301 0.0292 89.023003 0.0287 95.012497 0.011 101.022903 0.0248 107.012497 0.0139 113.023102 0.012 119.033699 0.0096 123.007698 0.0248 125.023201 0.1575 139.002594 0.0127 151.002304 0.0132 168.005295 0.026 169.013397 0.2603 170.017197 0.0097 173.116898 0.009 211.0242 0.0451 271.046295 0.043 313.057312 0.0195 335.1716 0.0188 423.061798 0.0107 469.172302 0.0217 487.183105 0.2586 488.185394 0.0326 639.197815 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639389 PEPMASS=783.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639389 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639389 SCANS=1 69.3993 0.2512 201.018707 0.0397 203.034607 0.0723 229.013901 0.097 231.030502 0.0589 249.040695 0.0906 257.009613 0.087 275.020508 0.5195 301.0 1.0 302.003601 0.0952 783.071106 0.7786 END IONS BEGIN IONS TITLE=CCMSLIB00013639390 PEPMASS=807.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639390 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639390 SCANS=1 71.045898 0.029 123.007599 0.017 125.0233 0.0161 147.007599 0.0437 169.013702 0.019 183.0439 0.0102 185.023407 0.0125 201.019104 0.011 203.016205 0.2742 204.001495 0.0169 205.013107 0.0185 211.039902 0.0204 227.034897 0.0307 229.032898 0.0438 233.007797 0.0145 239.034805 0.0302 241.036407 0.0175 245.009903 0.0129 249.040405 0.0131 255.029907 0.0403 257.009491 0.0345 267.030212 0.0439 269.045898 0.0142 275.020203 0.0886 283.025208 0.0285 299.990814 0.0113 301.028503 1.0338 302.002502 0.091 311.020386 0.163 312.023804 0.0215 355.011292 0.044 505.064789 0.0218 807.072083 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639391 PEPMASS=539.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639391 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639391 SCANS=1 58.004501 0.0065 59.012402 0.0052 71.034798 0.03 107.012497 0.0177 111.0075 0.0213 113.023102 0.0085 123.0075 0.0649 124.015297 0.0072 125.023201 0.1393 127.002899 0.0093 136.986893 0.0111 139.020706 0.0382 140.010406 0.0315 141.018799 0.006 149.023499 0.0063 151.002701 0.0614 165.018295 0.0228 166.026398 0.0121 168.005493 0.0676 169.013596 0.309 170.016998 0.0112 177.018707 0.0116 179.033905 0.0069 180.042007 0.0468 181.049103 0.0131 183.029205 0.0519 192.042404 0.0121 193.0504 0.0106 195.047302 0.037 209.044693 0.0093 210.052094 0.0084 211.024597 0.0154 223.024796 0.006 225.058502 0.0422 241.035095 0.011 253.036606 0.0087 271.045898 0.0097 285.061707 0.0485 297.062897 0.0159 313.075897 0.1847 314.059204 0.0074 327.072296 0.0394 509.131195 0.3527 510.134399 0.0515 521.129883 0.018 539.140381 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639392 PEPMASS=641.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639392 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639392 SCANS=1 68.996696 0.0395 71.077904 0.0257 109.028 0.0086 123.007599 0.0137 125.023201 0.0275 137.023193 0.0184 138.031006 0.0608 139.038895 0.0141 151.002502 0.0096 153.036606 0.15 163.002396 0.0094 165.0186 0.0358 166.026001 0.0567 168.041901 0.0441 175.002594 0.0178 176.010803 0.0827 177.036804 0.0292 178.026596 0.037 180.041595 0.0135 181.049896 0.0926 191.034393 0.1261 192.041901 0.1001 193.031799 0.1505 207.065704 0.1879 208.052994 0.1729 209.044205 0.0269 223.060699 0.2897 224.065796 0.0285 238.047501 0.0127 387.110992 0.0125 402.134399 0.0163 417.155609 0.0309 641.22522 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639393 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_B2 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@@H]1[C@H](C=2C(O[C@@H]1C3=CC(O)=C(O)C=C3)=CC(O)=CC2O)C4=C5C(C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)=C(O)C=C4O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639393 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639393 SCANS=1 57.0326 0.0457 70.645599 0.0518 83.012398 0.0225 97.028099 0.0279 109.027901 0.0963 121.027802 0.0201 123.043701 0.0686 125.023201 0.7178 126.026703 0.0282 137.023102 0.1221 139.038895 0.022 149.023102 0.0343 151.038803 0.0743 161.041595 0.2317 163.038696 0.0231 164.010101 0.0288 165.018295 0.0278 175.039093 0.0627 177.018295 0.0439 179.0345 0.0457 187.038696 0.0416 188.046707 0.0195 203.070602 0.0727 205.031494 0.0684 221.080307 0.0184 229.049805 0.0313 245.063293 0.1787 255.030106 0.0548 256.037415 0.035 273.0401 0.029 281.04599 0.0274 287.056 0.0623 289.072388 0.5471 290.075714 0.0391 299.057007 0.0264 339.087189 0.0406 407.077209 0.4455 408.0802 0.0408 425.087585 0.4303 426.0914 0.0494 451.10379 0.0671 577.185486 1.0204 END IONS BEGIN IONS TITLE=CCMSLIB00013639394 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_B3 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@H](C=2C(O[C@@H]1C3=CC(O)=C(O)C=C3)=CC(O)=CC2O)C4=C5C(C[C@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)=C(O)C=C4O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 INCHIAUX=XFZJEEAOWLFHDH-AVFWISQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639394 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639394 SCANS=1 57.0326 0.1039 69.307404 0.201 83.012299 0.0243 97.027901 0.0352 109.028 0.1757 121.028397 0.035 123.0438 0.1468 125.023201 1.0 126.026398 0.0335 137.023102 0.2189 139.038895 0.0436 149.023193 0.061 151.038803 0.1421 159.044296 0.0335 161.040894 0.3268 162.030304 0.0265 163.020996 0.0717 164.0103 0.0603 165.018295 0.0604 175.038895 0.1244 177.018997 0.0827 179.034897 0.0386 187.039597 0.0842 188.044998 0.0278 203.070496 0.1035 205.031799 0.1138 221.0811 0.0266 227.070404 0.0283 229.0495 0.045 243.030197 0.0245 245.0634 0.2505 255.029495 0.0858 256.037292 0.0881 257.045105 0.0279 271.061401 0.0246 273.040894 0.0353 281.045807 0.0299 283.0242 0.036 285.039795 0.0414 287.056396 0.0775 289.071991 0.5008 290.07431 0.0405 299.056885 0.026 339.088104 0.0519 407.077698 0.5062 408.080597 0.0708 425.086609 0.2727 426.091095 0.0545 451.103607 0.0392 577.136292 0.6725 END IONS BEGIN IONS TITLE=CCMSLIB00013639395 PEPMASS=577.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_B4 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@H](C=2C(O[C@@H]1C3=CC(O)=C(O)C=C3)=CC(O)=CC2O)C4=C5C(C[C@@H](O)[C@H](O5)C6=CC(O)=C(O)C=C6)=C(O)C=C4O INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1 INCHIAUX=XFZJEEAOWLFHDH-VUGKQVTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639395 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639395 SCANS=1 57.033001 0.0535 70.262299 0.1075 97.027702 0.0247 109.028099 0.0791 123.043999 0.0519 125.018303 0.711 126.026901 0.0248 137.023193 0.1243 149.022995 0.0326 151.039001 0.0739 161.023407 0.1634 163.039505 0.0258 164.010101 0.032 175.038696 0.055 177.017807 0.0321 179.033997 0.0282 187.0392 0.0424 188.046402 0.0307 203.070999 0.0587 205.049393 0.0494 245.063599 0.1784 255.029099 0.0583 273.04071 0.0347 281.045502 0.0264 285.041687 0.0243 287.056 0.0821 289.071503 0.4411 299.055603 0.0227 339.088196 0.0476 407.077209 0.3438 408.080811 0.0296 425.088501 0.3034 426.092285 0.033 451.105194 0.0657 577.136475 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639396 PEPMASS=577.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_B6 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@H](C=2C(O[C@@H]1C3=CC(O)=C(O)C=C3)=CC(O)=CC2O)C=4C(O)=C5C(=CC4O)O[C@@H]([C@@H](O)C5)C6=CC(O)=C(O)C=C6 INCHI=InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1 INCHIAUX=GMISZFQPFDAPGI-ZBRHZRBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639396 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639396 SCANS=1 57.0326 0.0513 70.263603 0.0776 83.012299 0.0184 109.028 0.0837 121.028503 0.0184 123.043701 0.0545 125.023201 0.6306 126.027199 0.0192 133.028107 0.0175 135.044006 0.0166 137.023193 0.1214 139.039001 0.0192 149.023102 0.0246 151.038895 0.0697 159.044601 0.0131 161.041397 0.1964 162.028 0.0143 163.0392 0.0154 164.010498 0.0297 165.0186 0.0378 167.033401 0.0139 175.0392 0.0669 177.036804 0.0483 179.033997 0.0304 187.039093 0.0415 188.046402 0.0149 202.062103 0.0152 203.070404 0.058 205.030701 0.0555 221.080795 0.014 229.0495 0.0184 243.028595 0.0161 245.0634 0.1217 255.029297 0.0431 256.038513 0.027 257.044403 0.0128 269.0448 0.0185 273.040497 0.0318 281.045685 0.0181 285.040192 0.0214 287.055786 0.0768 289.054413 0.4531 290.075592 0.0338 299.055206 0.0307 339.087189 0.0391 381.098511 0.0278 407.077911 0.344 408.080688 0.0505 425.088409 0.4453 426.091888 0.0527 451.104797 0.0601 577.187317 1.0208 END IONS BEGIN IONS TITLE=CCMSLIB00013639397 PEPMASS=577.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_B8 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=O[C@H]1[C@@H](C=2C(O[C@@H]1C3=CC(O)=C(O)C=C3)=CC(O)=CC2O)C=4C(O)=C5C(=CC4O)O[C@@H]([C@H](O)C5)C6=CC(O)=C(O)C=C6 INCHI=InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1 INCHIAUX=GMISZFQPFDAPGI-JJYFIROESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639397 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639397 SCANS=1 57.0331 0.062 83.012398 0.023 97.0765 0.0349 109.028099 0.105 123.0439 0.0635 125.023399 1.0 126.026604 0.0339 133.028793 0.0171 137.0233 0.1642 139.039307 0.0323 149.023407 0.0331 151.038895 0.0812 161.041595 0.2307 163.038895 0.0168 164.010193 0.019 165.018204 0.0552 175.039001 0.0472 177.019196 0.031 179.034195 0.0353 187.039398 0.035 188.046494 0.0232 203.070801 0.0645 205.031403 0.0839 221.081406 0.0188 229.050201 0.0296 245.063599 0.1442 247.060196 0.0176 255.029404 0.0286 256.037811 0.0299 269.04541 0.016 273.040405 0.0531 281.046906 0.0298 285.042694 0.0221 287.056396 0.0928 289.071594 0.489 290.075897 0.033 299.056 0.0327 339.087006 0.0241 381.098511 0.0158 407.078003 0.2896 408.081085 0.0364 425.088593 0.3177 426.091309 0.0464 451.102905 0.0778 577.186218 0.8298 END IONS BEGIN IONS TITLE=CCMSLIB00013639398 PEPMASS=865.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_C1 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C2C(=C(C(O)=C1)[C@H]3C=4C(O[C@@H]([C@@H]3O)C5=CC(O)=C(O)C=C5)=CC(O)=CC4O)O[C@@H]([C@H](O)[C@H]2C6=C7C(C[C@@H](O)[C@H](O7)C8=CC(O)=C(O)C=C8)=C(O)C=C6O)C9=CC(O)=C(O)C=C9 INCHI=InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 INCHIAUX=MOJZMWJRUKIQGL-XILRTYJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639398 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639398 SCANS=1 70.538696 0.0418 83.012497 0.0166 109.028099 0.057 123.0439 0.0291 125.023201 0.7082 133.028305 0.0199 137.023193 0.0966 149.023407 0.0281 151.038803 0.0785 161.023499 0.2117 163.020996 0.0516 164.010696 0.0392 165.018295 0.0453 175.039398 0.1147 177.0186 0.0659 187.039398 0.0211 203.0522 0.0544 205.049606 0.0222 217.049805 0.0648 219.030396 0.0266 243.029694 0.1501 245.063507 0.1124 255.029694 0.0493 261.040894 0.062 269.046204 0.0199 287.056396 0.0954 289.071808 0.1713 290.077698 0.0181 407.078186 0.1404 425.087585 0.0195 451.102692 0.0163 575.120972 0.0553 577.136475 0.0769 695.14563 0.0361 713.152771 0.058 714.151184 0.0186 739.163025 0.0267 865.200012 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639399 PEPMASS=865.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP NAME=Procyanidin_C2 [M-H]- PI=Axel_Marchal DATACOLLECTOR=TE_MLS SMILES=OC1=C2C(=C(C(O)=C1)[C@@H]3C=4C(O[C@@H]([C@H]3O)C5=CC(O)=C(O)C=C5)=CC(O)=CC4O)O[C@@H]([C@@H](O)[C@@H]2C6=C7C(C[C@H](O)[C@H](O7)C8=CC(O)=C(O)C=C8)=C(O)C=C6O)C9=CC(O)=C(O)C=C9 INCHI=InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1 INCHIAUX=MOJZMWJRUKIQGL-WNCKYJNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013639399 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639399 SCANS=1 70.541 0.0253 83.012299 0.0105 109.028099 0.0387 123.044098 0.0295 125.023003 0.5337 126.026604 0.0187 133.028198 0.0118 137.023193 0.0807 149.022705 0.0156 151.039001 0.0495 161.023499 0.1857 163.020905 0.0348 164.010406 0.0352 165.019394 0.0352 175.039307 0.0821 177.018402 0.0524 179.0345 0.0155 187.039795 0.0162 199.039307 0.0146 203.052704 0.0504 205.049805 0.0213 217.050201 0.0533 219.029099 0.0219 229.050095 0.0147 231.0298 0.0106 243.029602 0.1494 244.034805 0.0165 245.063705 0.0954 255.029694 0.0272 256.036987 0.0195 261.04071 0.0437 269.045898 0.0145 273.041199 0.0137 281.045593 0.0172 283.025208 0.0144 285.040894 0.014 287.056488 0.0695 289.072205 0.1415 290.076294 0.0131 299.056305 0.0114 405.061707 0.0155 407.0784 0.0955 408.083405 0.0131 413.09079 0.0104 423.072601 0.01 425.088104 0.0121 449.090607 0.0134 451.105499 0.0151 525.080688 0.0127 575.121826 0.0715 576.122986 0.0122 577.136597 0.0779 578.139709 0.0161 695.143005 0.0334 713.152222 0.067 739.169128 0.0414 865.199585 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639400 PEPMASS=359.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639400 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639400 SCANS=1 69.711304 0.0513 119.023697 0.0114 135.018799 0.0461 147.018707 0.0595 148.002701 0.0545 149.010498 0.0241 150.017502 0.0072 152.009995 0.0289 163.020004 0.1053 164.034195 0.0421 165.042099 0.0169 167.033905 0.0745 177.029205 0.0064 178.050095 0.1517 180.065308 0.01 181.0504 0.0093 215.033997 0.0098 227.047195 0.0076 228.0298 0.0113 239.046097 0.0077 240.043106 0.0091 243.029999 0.0242 254.032593 0.0071 255.040298 0.0385 258.053589 0.015 269.054504 0.0094 270.063904 0.0241 271.030609 0.0175 274.072296 0.0325 283.035889 0.0154 284.041595 0.0074 285.088104 0.0129 286.059998 0.0108 298.058594 0.018 299.049988 0.0162 301.072296 0.1094 302.075104 0.0115 314.054108 0.0113 316.095306 0.0271 329.077209 0.2846 330.081207 0.0216 344.1008 0.3513 345.104492 0.0317 358.117004 0.0065 359.124786 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639401 PEPMASS=425.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639401 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639401 SCANS=1 69.724098 0.1129 71.023499 0.153 72.007698 0.024 73.0392 0.1144 83.023598 0.0156 85.039101 0.041 91.053802 0.0841 95.023598 0.0535 99.018501 0.1295 110.034599 0.0147 111.018501 0.1427 112.049301 0.1307 113.034203 0.0321 124.050301 0.0158 128.045197 0.0796 130.061005 0.434 131.064102 0.0142 138.029404 0.0148 140.045593 0.0172 142.061096 0.029 146.059799 0.0504 147.049301 0.141 158.058899 0.0128 160.0755 0.0207 163.086502 0.1886 164.0811 0.3517 165.0737 0.0224 167.056396 0.0445 175.086807 0.0344 177.102203 0.133 178.106201 0.014 185.066895 0.0206 186.055206 0.0196 201.066406 0.0166 203.081696 0.2037 217.097 0.0137 220.108505 0.0852 221.101898 0.105 232.108704 0.0286 234.124207 0.1077 242.092804 0.0711 259.11969 0.3249 260.113007 0.0663 277.130493 0.1872 278.134796 0.0193 289.130188 0.0447 324.1716 0.0417 364.16629 0.0276 381.19339 0.1141 382.196289 0.0203 425.183105 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639408 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639408 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639408 SCANS=1 70.983299 0.0268 151.001907 0.02 242.020599 0.0171 243.029297 0.1926 244.033997 0.0129 257.045197 0.0686 270.016296 0.0285 271.025208 0.2104 272.029114 0.0133 285.040497 0.1387 286.047211 0.0445 299.019501 0.0586 300.028198 0.0257 314.043091 0.4662 315.049591 0.0908 357.061401 0.0135 477.103912 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639409 PEPMASS=507.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639409 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639409 SCANS=1 70.976402 0.0159 151.002106 0.0276 241.013901 0.0653 242.021194 0.1048 243.028595 0.0251 258.004211 0.0962 269.008392 0.0295 270.018188 0.0553 271.023499 0.0194 272.031708 0.0194 273.040314 0.1916 274.044312 0.012 286.011902 0.0744 287.037598 0.0552 301.035309 0.1335 302.0383 0.0131 315.032898 0.0581 316.05899 0.0466 329.029907 0.0987 330.036896 0.0231 344.053802 0.5298 345.059906 0.1277 387.07309 0.0135 507.115295 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639410 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639410 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639410 SCANS=1 70.636101 0.0162 107.012299 0.0126 109.028198 0.0123 121.028099 0.0236 151.002396 0.1155 163.002502 0.0273 178.997696 0.0644 211.039795 0.0085 227.0345 0.0159 229.049194 0.014 243.029694 0.041 245.045197 0.02 254.021194 0.0112 255.029602 0.1658 256.034607 0.0152 271.024689 0.3063 272.030304 0.0304 273.039093 0.0133 283.024689 0.0194 300.027496 0.7296 301.034912 0.5905 302.038788 0.043 447.093414 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639411 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639411 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639411 SCANS=1 70.639702 0.0112 151.002502 0.0168 227.034393 0.2207 228.037903 0.0219 229.049805 0.0176 255.029694 0.3963 256.035492 0.0508 257.044891 0.0112 284.032715 0.576 285.039703 0.2904 286.044006 0.0224 327.05069 0.0106 447.094086 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639412 PEPMASS=345.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639412 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639412 SCANS=1 71.454498 0.0154 151.001801 0.0142 203.033401 0.032 259.024902 0.0463 287.020599 0.1849 315.014709 0.4123 316.017914 0.0401 330.039093 0.2922 331.042114 0.0174 345.061798 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00013639413 PEPMASS=575.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=WINE-DB-ORBITRAP 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=CCMSLIB00013639413 USI=mzspec:GNPS:WINE-DB-ORBITRAP:accession:CCMSLIB00013639413 SCANS=1 57.0326 0.0086 70.984398 0.0185 83.012299 0.0068 109.028 0.0462 121.027901 0.022 123.0439 0.0206 125.023003 0.1957 126.026703 0.0066 137.023102 0.0545 147.007706 0.015 149.022995 0.0205 151.039703 0.0198 159.044006 0.0092 161.041794 0.0511 162.030304 0.0079 163.002701 0.0676 164.010101 0.0199 165.018799 0.0344 175.039093 0.0333 176.010803 0.0146 177.018494 0.0323 179.033997 0.0108 187.038803 0.009 189.054199 0.0078 199.039505 0.0137 201.036804 0.0173 203.052399 0.0228 205.031906 0.0293 213.055206 0.0153 215.034393 0.0118 217.049896 0.0329 225.053894 0.0066 227.033997 0.008 229.0504 0.0111 241.050201 0.0237 243.047607 0.0253 245.0634 0.0448 255.029404 0.0199 256.037201 0.0099 257.045105 0.0248 269.046112 0.0109 273.040405 0.0084 281.047302 0.0074 283.043304 0.0181 285.040405 0.2796 286.043701 0.023 287.053802 0.0321 289.072205 0.1443 290.07489 0.0078 297.040314 0.0158 301.038086 0.0088 307.061188 0.0349 309.042603 0.0091 320.069092 0.007 326.044586 0.0073 327.051514 0.0314 387.051788 0.0141 388.058289 0.0077 407.076996 0.0406 408.086609 0.0089 411.072296 0.0194 423.072601 0.0952 424.075409 0.0145 447.073395 0.007 449.088715 0.0525 450.094391 0.0071 452.074707 0.0221 471.109192 0.0142 539.098206 0.0527 540.107117 0.0086 575.120178 1.0 END IONS