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IONS BEGIN IONS TITLE=CCMSLIB00011427977 PEPMASS=941.685319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=KETO_B_BOSWELLIC_ACID_11.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="KETO-B-BOSWELLIC ACID, 11" [2M+H]+ PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI=InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34) INCHIAUX=YIMHGPSYDOGBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427977 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427977 SCANS=521 87.49274444580078 107976.1484375 96.86742401123047 150162.46875 102.84901428222656 117086.671875 110.74063873291016 146377.109375 117.83470153808594 518967.125 135.1517333984375 98527.9921875 204.02281188964844 109533.3125 265.1427917480469 328326.90625 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10063.1787109375 74.74696350097656 10505.4365234375 74.89555358886719 7977.7001953125 96.86802673339844 26040.087890625 121.27191162109375 8818.3447265625 127.09724426269531 8959.8974609375 164.91062927246094 10075.341796875 231.1424560546875 9324.1064453125 239.03550720214844 22768.287109375 243.32872009277344 8090.57421875 250.02783203125 35257.609375 251.03390502929688 8927.6689453125 266.0463562011719 8647.4912109375 280.6631164550781 8019.64990234375 318.8918151855469 8998.27734375 333.1993713378906 10265.927734375 END IONS BEGIN IONS TITLE=CCMSLIB00011427979 PEPMASS=621.079831 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARISTOLOCHIC_ACID_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ARISTOLOCHIC ACID B [2M-H]- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] INCHI=InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19) INCHIAUX=MEEXETVZNQYRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427979 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427979 SCANS=728 50.95652770996094 8971.9365234375 52.33116912841797 9687.4150390625 52.98029327392578 10332.03515625 57.60469436645508 9211.38671875 60.30107116699219 28931.484375 61.39813995361328 9283.1650390625 67.83914184570312 9736.962890625 68.73358154296875 10915.560546875 69.54712677001953 9902.365234375 70.32809448242188 8593.619140625 94.97957611083984 13017.8203125 96.86333465576172 17188.8828125 105.27661895751953 9855.779296875 161.83071899414062 10846.330078125 162.55047607421875 9864.7939453125 187.95895385742188 11468.1162109375 227.4359893798828 8616.470703125 230.40538024902344 11026.580078125 236.04811096191406 15949.9169921875 239.0341796875 33900.0703125 244.26268005371094 9972.8818359375 250.02713012695312 14272.9140625 253.95645141601562 9262.548828125 266.0462951660156 35220.140625 312.1064758300781 10120.8916015625 325.43756103515625 11642.265625 END IONS BEGIN IONS TITLE=CCMSLIB00011427980 PEPMASS=643.061768 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ARISTOLOCHIC_ACID_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ARISTOLOCHIC ACID B [2M-2H+Na]- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] INCHI=InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19) INCHIAUX=MEEXETVZNQYRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427980 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427980 SCANS=647 60.299739837646484 38444.5 77.02621459960938 8960.16015625 89.23252868652344 10083.6044921875 93.79166412353516 11093.2451171875 96.86451721191406 18170.421875 100.90911102294922 9766.091796875 114.97480773925781 965125.75 134.1195526123047 11943.6689453125 134.30650329589844 10991.0078125 164.04965209960938 12570.724609375 166.0653076171875 11815.48046875 195.04466247558594 36918.55859375 210.03289794921875 24600.970703125 210.0546417236328 23265.09765625 211.04029846191406 16379.62890625 220.03990173339844 31722.01953125 236.0481414794922 133216.78125 237.04283142089844 69765.0625 239.03500366210938 195401.046875 250.0271453857422 14820.474609375 266.046142578125 1802644.75 268.038330078125 30695.890625 286.6544494628906 10793.216796875 298.21405029296875 10540.720703125 379.0200500488281 18926.708984375 END IONS BEGIN IONS TITLE=CCMSLIB00011427981 PEPMASS=191.034226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ISOSCOPOLETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ISOSCOPOLETIN [M-H]- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C2C=CC(=O)OC2=C1)O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427981 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427981 SCANS=602 51.33504867553711 106672.7734375 92.25432586669922 112748.3203125 104.02497100830078 112145.8203125 147.0069580078125 148698.25 148.0149688720703 548357.3125 175.97837829589844 583084.625 176.010498046875 88874824.0 176.0426788330078 531580.625 177.01394653320312 434736.53125 190.9990692138672 200086.34375 191.03416442871094 30997148.0 192.03758239746094 252711.828125 END IONS BEGIN IONS TITLE=CCMSLIB00011427982 PEPMASS=577.15646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=KAEMPFERITRIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFERITRIN [M-H]- PI=Cech DATACOLLECTOR=Vicky Anderson 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285.1251220703125 102336.265625 430.0906677246094 14964988.0 430.9755554199219 273011.71875 431.0984802246094 44576508.0 577.1569213867188 11998388.0 END IONS BEGIN IONS TITLE=CCMSLIB00011427983 PEPMASS=1155.321167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=KAEMPFERITRIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFERITRIN [2M-H]- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI=InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3 INCHIAUX=PUPKKEQDLNREIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427983 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427983 SCANS=473 208.22621154785156 19595.671875 224.0624237060547 23053.021484375 227.03314208984375 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PEPMASS=447.093663 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=KAEMPFEROL_4_PRIME_GLUCOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFEROL-4'-GLUCOSIDE [M-H]- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O INCHI=InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2 INCHIAUX=AUCGRWHWAGXNQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427984 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427984 SCANS=806 53.72325134277344 113051.4609375 83.92619323730469 110812.8125 89.82049560546875 132223.96875 96.86127471923828 252176.28125 96.86813354492188 562635.8125 114.00654602050781 133717.703125 120.30660247802734 125046.765625 122.96377563476562 122249.8828125 125.02311706542969 252819.421875 151.00254821777344 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TITLE=CCMSLIB00011428161 PEPMASS=355.201193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=YOHIMBINE_HCL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=YOHIMBINE HCL [M+H]+ PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC(C1C(O)CCC2C1CC3C4=C(C5=CC=CC=C5N4)CCN3C2)=O INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428161 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428161 SCANS=626 50.37295150756836 1896524.75 61.65220260620117 2612046.75 63.3127326965332 2186663.75 88.79963684082031 9831843.0 96.86386108398438 3031290.25 108.53175354003906 2088050.375 109.90333557128906 2066133.5 119.43065643310547 2338850.5 144.07150268554688 1984490.0 144.08053588867188 174395216.0 201.65782165527344 2851586.5 212.10699462890625 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72.89030456542969 756.034423828125 82.04121398925781 1205.9310302734375 94.98082733154297 1227.4290771484375 118.9926986694336 1777.0888671875 121.0520248413086 854.8046875 128.420654296875 804.8001708984375 131.06103515625 1336.8115234375 136.0230255126953 7581.56787109375 136.03565979003906 1044.7052001953125 145.89076232910156 12640.5673828125 148.00994873046875 3383.907470703125 149.37120056152344 867.09130859375 162.89349365234375 78192.9921875 163.0335235595703 62802.796875 164.01844787597656 1537.4945068359375 164.03668212890625 3869.505126953125 177.88189697265625 855.1493530273438 END IONS BEGIN IONS TITLE=CCMSLIB00011428648 PEPMASS=163.033515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20230308_Kellogg_Flow_Injections_KMD8_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-4 Methylbenzothiazole [M-H]- PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)SC(=N2)N INCHI=InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10) INCHIAUX=GRIATXVEXOFBGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428648 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428648 SCANS=220 42.1356315612793 1170.7275390625 44.91252899169922 1358.859130859375 79.35182189941406 1237.3970947265625 93.46732330322266 1481.422119140625 94.98057556152344 1863.096923828125 118.99227905273438 5595.20361328125 136.02296447753906 12747.6064453125 136.04095458984375 2502.078857421875 156.86648559570312 1143.9608154296875 161.89138793945312 1310.998291015625 162.89344787597656 130499.2578125 163.03341674804688 1034204.1875 164.03668212890625 55740.7265625 END IONS BEGIN IONS TITLE=CCMSLIB00011428649 PEPMASS=165.047829 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=60.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20230308_Kellogg_Flow_Injections_KMD8_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-4 Methylbenzothiazole [M+H]+ PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)SC(=N2)N INCHI=InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10) INCHIAUX=GRIATXVEXOFBGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428649 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428649 SCANS=246 42.307518005371094 875891.9375 44.97931671142578 3062450.25 79.05439758300781 1729629.75 94.06498718261719 1968821.375 97.85086822509766 1116621.375 106.06513214111328 15020973.0 123.02637481689453 28679844.0 131.06028747558594 2324257.0 132.06829833984375 6588834.0 134.51515197753906 866102.25 138.0371856689453 32795442.0 148.022216796875 1274927.5 150.02459716796875 26488644.0 163.03201293945312 3107814.0 164.0388641357422 763885.1875 165.0480194091797 534121216.0 166.05137634277344 14893116.0 END IONS BEGIN IONS TITLE=CCMSLIB00011428650 PEPMASS=165.047835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 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Methylbenzothiazole [M-H]- PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)SC(=N2)N INCHI=InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10) INCHIAUX=MELAGXOBBSTJPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428651 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428651 SCANS=413 41.576904296875 4233.05810546875 42.0069694519043 4212.4404296875 43.25406265258789 5905.65869140625 49.27009201049805 5215.04443359375 117.73868560791016 5936.91943359375 120.45437622070312 5821.1318359375 121.15966033935547 5510.220703125 141.9496307373047 5157.81201171875 145.89149475097656 13166.7001953125 162.89341735839844 81508.8203125 END IONS BEGIN IONS TITLE=CCMSLIB00011428652 PEPMASS=163.033539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20230308_Kellogg_Flow_Injections_KMD9_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-5 Methylbenzothiazole [M-H]- 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IONS TITLE=CCMSLIB00011428653 PEPMASS=165.047751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=60.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20230308_Kellogg_Flow_Injections_KMD9_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-5 Methylbenzothiazole [M+H]+ PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)SC(=N2)N INCHI=InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10) INCHIAUX=MELAGXOBBSTJPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428653 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428653 SCANS=226 40.14912414550781 687745.3125 44.979373931884766 2216573.25 46.05726623535156 803599.6875 60.91107177734375 726277.5625 79.0542984008789 2090421.375 81.19086456298828 694084.125 94.06510162353516 2315264.5 106.0650863647461 12396575.0 123.0262451171875 26306688.0 124.0295639038086 1241138.5 126.65829467773438 701370.25 131.06069946289062 1435674.0 132.06761169433594 3887624.25 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428656 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428656 SCANS=112 44.998374938964844 6135.73486328125 64.66958618164062 4847.56884765625 128.98712158203125 5760.94189453125 136.0229034423828 16786.765625 145.8910369873047 22595.95703125 148.03158569335938 5635.16455078125 162.89364624023438 88729.9375 163.03384399414062 18546.599609375 END IONS BEGIN IONS TITLE=CCMSLIB00011428657 PEPMASS=163.033524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20230308_Kellogg_Flow_Injections_KMD10_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-6 Methylbenzothiazole [M-H]- PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)N=C(S2)N INCHI=InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10) INCHIAUX=DZWTXWPRWRLHIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428657 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428657 SCANS=206 40.03166961669922 946.4508056640625 44.99834060668945 1403.4627685546875 56.043121337890625 981.2924194335938 82.03010559082031 1095.5101318359375 90.91777801513672 1048.590087890625 94.70428466796875 941.6834716796875 94.98055267333984 978.963623046875 118.99263000488281 7685.33056640625 120.0456771850586 1086.4483642578125 128.21774291992188 973.079345703125 131.06126403808594 1314.658447265625 136.02272033691406 47119.63671875 136.04006958007812 1945.626953125 137.02639770507812 1975.7318115234375 141.99893188476562 893.1472778320312 146.61602783203125 1035.8643798828125 161.89393615722656 1509.00341796875 162.83766174316406 1182.0006103515625 162.89352416992188 179221.578125 163.03350830078125 685092.0 164.036865234375 34506.6875 END IONS BEGIN IONS TITLE=CCMSLIB00011428658 PEPMASS=165.047795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=60.0 SOURCE_INSTRUMENT=ESI-Orbitrap 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428810 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428810 SCANS=231 40.28013610839844 1414.673828125 41.99851608276367 5921.48583984375 44.998199462890625 28862.333984375 52.0746955871582 1226.2685546875 54.397640228271484 1139.147705078125 61.95730972290039 2581.252685546875 75.9364242553711 7453.44287109375 90.92353057861328 16130.087890625 91.92098236083984 2820.84619140625 91.931396484375 22249.63671875 92.92897033691406 1562.3165283203125 93.94701385498047 3269.3369140625 102.03482055664062 21807.13671875 102.9333724975586 2385.25244140625 103.03820037841797 3517.40869140625 103.93150329589844 27340.015625 104.92890167236328 3536.835205078125 109.94189453125 2704.8203125 117.04596710205078 3801.762451171875 119.92636108398438 3477.729248046875 120.95449829101562 1703.931884765625 122.00701141357422 5544.91796875 129.76353454589844 1211.5174560546875 130.93959045410156 3507.921630859375 131.93739318847656 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INCHIAUX=UHGULLIUJBCTEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428817 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428817 SCANS=203 58.06510925292969 5790.048828125 68.5122299194336 5816.8955078125 75.09850311279297 5326.90478515625 94.65082550048828 5738.67724609375 100.22480010986328 5236.20166015625 101.24056243896484 4900.8837890625 END IONS BEGIN IONS TITLE=CCMSLIB00011428815 PEPMASS=255.232986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=45.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=d2fed5aead8e4887948fb732e9073dcc/palmitic_acid-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Palmitic acid [M-H]- PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428815 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428815 SCANS=2383 68.07044982910156 13458.60546875 70.38204956054688 12516.947265625 80.01549530029297 12051.16796875 88.60562133789062 12431.6474609375 165.3801727294922 12301.3330078125 172.9976806640625 13388.7724609375 END IONS BEGIN IONS TITLE=CCMSLIB00011428816 PEPMASS=511.473206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=d2fed5aead8e4887948fb732e9073dcc/palmitic_acid-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Palmitic acid [2M-H]- PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428816 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428816 SCANS=2389 70.69007873535156 11223.6787109375 98.25304412841797 11787.9951171875 255.23202514648438 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INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 INCHIAUX=CUCUKLJLRRAKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428832 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428832 SCANS=2056 83.00406646728516 23094.08984375 83.01625061035156 207908.421875 178.33837890625 12177.6318359375 191.8217315673828 14416.958984375 215.07684326171875 16483.224609375 231.072021484375 235249.8125 255.0662841796875 18116.06640625 257.0843200683594 14392.2138671875 259.00299072265625 32303.37890625 259.0674743652344 912228.75 299.0995178222656 191345.171875 301.0791015625 102445.5078125 313.0433044433594 54432.0703125 315.0916442871094 30192.349609375 325.0797119140625 15017.0908203125 328.0666809082031 1591471.875 343.09039306640625 452683.4375 390.9618225097656 12799.6416015625 END IONS BEGIN IONS TITLE=CCMSLIB00011431633 PEPMASS=129.069969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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SPECTRUMID=CCMSLIB00011431636 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431636 SCANS=530 51.367000579833984 405526.625 55.18855667114258 402423.46875 60.84654235839844 440569.28125 91.05389404296875 506454.375 96.86260986328125 348272.0625 97.23426818847656 380365.1875 105.48065185546875 556757.375 107.04830932617188 589258.1875 112.46134948730469 428137.84375 121.7381820678711 375707.65625 134.03604125976562 663836.5 135.01641845703125 454952.40625 135.02276611328125 1234258.375 135.04373168945312 238048256.0 136.04736328125 2457032.25 136.05667114257812 378818.15625 178.9918975830078 625198.0 179.03382873535156 161468240.0 180.03709411621094 2025424.25 END IONS BEGIN IONS TITLE=CCMSLIB00011431637 PEPMASS=359.076805 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=CAFFEIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CAFFEIC_ACID [2M-H]- PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=QAIPRVGONGVQAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431637 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431637 SCANS=520 50.583980560302734 28831.02734375 60.48460388183594 55323.4296875 62.614139556884766 31455.287109375 70.15604400634766 31615.8984375 72.12288665771484 29222.431640625 86.39058685302734 35406.38671875 96.86393737792969 61997.09375 98.46881103515625 29422.296875 135.04373168945312 718522.625 179.03387451171875 6615595.5 179.6141815185547 35158.45703125 185.5885772705078 36242.78125 362.90032958984375 38404.32421875 END IONS BEGIN IONS TITLE=CCMSLIB00011431638 PEPMASS=400.175066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=COLCHICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COLCHICINE [M+H]+ PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431638 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431638 SCANS=542 59.68875503540039 6901546.0 60.04520034790039 3998385.25 70.39977264404297 2354767.0 75.96026611328125 2449617.25 82.03166198730469 2202097.0 96.86248016357422 5940037.5 100.04287719726562 6540373.5 103.12391662597656 2653614.0 109.67814636230469 2944450.75 174.82044982910156 2581587.5 181.08535766601562 3409186.0 234.1123809814453 9883747.0 235.3354949951172 2927765.0 239.10902404785156 2687736.75 268.10821533203125 4073969.0 276.12615966796875 4406251.0 277.0853271484375 3970849.5 278.0942077636719 7242983.0 281.1165466308594 9065399.0 282.1243896484375 37203720.0 285.1122131347656 16050788.0 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394.1617431640625 19169460.0 407.1329650878906 585775.5 422.0040283203125 583526.5625 422.0384216308594 1844970.875 422.0624084472656 1417000.5 422.1566162109375 262301696.0 422.2510986328125 1575354.0 422.2740478515625 1851052.625 422.3081970214844 588138.1875 440.1718444824219 504056.9375 447.8446350097656 309847.96875 462.5995788574219 308093.15625 505.2731018066406 325710.625 638.0026245117188 301691.28125 END IONS BEGIN IONS TITLE=CCMSLIB00011431640 PEPMASS=422.156656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=COLCHICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COLCHICINE [M+Na]+ PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431640 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431640 SCANS=627 51.433677673339844 592287.375 53.09104537963867 579441.875 91.60213470458984 605819.0 96.86156463623047 1213309.75 96.86820220947266 2529137.0 101.9483413696289 641971.5 105.53785705566406 1134876.125 221.32876586914062 750488.875 265.2231750488281 638543.625 379.1385803222656 3673982.25 392.1507568359375 780270.25 394.1618957519531 85598560.0 407.1336364746094 2233439.25 422.1566162109375 230320480.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431641 PEPMASS=799.343802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=COLCHICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COLCHICINE [2M+H]+ PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431641 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431641 SCANS=582 61.068660736083984 55045.58984375 63.207740783691406 46319.55859375 69.3512191772461 52029.07421875 96.8624267578125 56147.2578125 100.04266357421875 63938.69140625 135.8964080810547 46304.09765625 141.68984985351562 58018.33203125 168.37039184570312 51813.1953125 169.16436767578125 51472.27734375 285.5472412109375 56903.51953125 310.1210632324219 65253.22265625 315.8486633300781 52640.2578125 341.1370849609375 197703.609375 358.1642150878906 268800.5 382.16278076171875 138390.03125 400.0658874511719 86697.296875 400.1749572753906 13488093.0 614.886962890625 54424.32421875 654.3373413085938 57263.75 END IONS BEGIN IONS TITLE=CCMSLIB00011431642 PEPMASS=369.132884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=CURCUMIN.mzML SEQ=*..* IONMODE=Positive 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INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431647 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431647 SCANS=617 54.09267807006836 116150.9375 54.8115234375 784234.1875 54.814476013183594 2957161.0 55.46847152709961 204742.515625 56.812538146972656 470993.96875 56.815677642822266 1888977.375 59.373085021972656 129206.3671875 61.749393463134766 99865.96875 65.85783386230469 101263.3125 94.16057586669922 91901.640625 96.63551330566406 113105.765625 96.86144256591797 318415.09375 96.86832427978516 458856.59375 103.01077270507812 90790.046875 107.0394287109375 97911.203125 116.02208709716797 88084.7421875 123.33048248291016 264341.09375 125.5514144897461 166310.4375 127.83271789550781 98219.8046875 262.4291076660156 113890.1875 292.49871826171875 108293.671875 341.3487243652344 114214.03125 476.25445556640625 144807.96875 493.1811218261719 328650.8125 493.3279113769531 57048016.0 511.3387756347656 34687896.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431648 PEPMASS=941.685632 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ENOXOLONE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ENOXOLONE [2M+H]+ PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431648 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431648 SCANS=513 68.7904052734375 322590.28125 96.78873443603516 245938.125 96.86264038085938 331324.78125 96.86781311035156 357136.0625 99.51583099365234 264772.125 117.83492279052734 1336434.375 158.76344299316406 266351.28125 189.1636962890625 603168.6875 191.1793212890625 324547.90625 235.16941833496094 881599.5625 263.1637878417969 627549.0625 407.329833984375 503843.375 425.3395080566406 469041.4375 453.3353576660156 1097458.875 471.20745849609375 2392722.0 471.3462829589844 373078720.0 471.4541931152344 1573936.625 471.4874572753906 2612551.25 649.7250366210938 341803.96875 775.2071533203125 363243.28125 END IONS BEGIN IONS TITLE=CCMSLIB00011431649 PEPMASS=469.331529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ENOXOLONE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ENOXOLONE [M-H]- PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431649 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431649 SCANS=483 52.14649963378906 524861.625 52.149253845214844 2605228.25 59.506954193115234 262343.96875 72.96753692626953 64815.48046875 78.91673278808594 46820.8984375 86.08191680908203 55088.4296875 96.862060546875 156895.15625 96.86868286132812 102107.0625 117.33126068115234 87094.1015625 147.04226684570312 54323.1171875 155.11624145507812 52513.421875 188.0252685546875 65826.890625 190.69427490234375 61353.6171875 268.7381591796875 58203.640625 355.67620849609375 64776.05078125 373.915283203125 72769.984375 404.9825134277344 66739.4375 434.07049560546875 65641.4140625 469.3320007324219 47450344.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431650 PEPMASS=939.671608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=ENOXOLONE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ENOXOLONE [2M-H]- PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431650 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431650 SCANS=482 67.96846008300781 56973.5 85.64728546142578 59628.83984375 96.86273193359375 177977.8125 101.28629302978516 62902.8359375 101.48934173583984 68345.2734375 117.33258056640625 129564.234375 152.80892944335938 67614.0859375 213.77670288085938 58411.7421875 215.55679321289062 65963.2265625 270.5733947753906 66817.9296875 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SMILES=C1=C(C=C(C(=C1O)O)O)C(=O)O 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=CCMSLIB00011431652 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431652 SCANS=536 59.93899917602539 653604.8125 68.02954864501953 287082.6875 69.0329360961914 869514.3125 77.09416198730469 221845.65625 79.52456665039062 218492.96875 81.032958984375 1041549.0 82.94673156738281 235533.515625 96.86604309082031 791566.8125 97.02796173095703 1257790.375 100.66905212402344 375353.84375 100.67591094970703 271383.5625 101.97161865234375 233447.234375 125.02288818359375 125898920.0 125.04226684570312 920096.375 125.0528564453125 467668.125 126.0263671875 2610598.75 134.9084014892578 230494.796875 169.01292419433594 114168288.0 169.04327392578125 814826.625 170.0162353515625 3918974.0 175.5038299560547 254084.15625 END IONS BEGIN IONS TITLE=CCMSLIB00011431653 PEPMASS=339.035109 CHARGE=1 MSLEVEL=2 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=CAPSACIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CAPSAICIN [M-H]- PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=YKPUWZUDDOIDPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431670 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431670 SCANS=501 56.91502380371094 50675.6015625 58.02826690673828 1135047.75 59.94635772705078 118209.9765625 93.52178192138672 49685.1484375 96.8615493774414 59538.08984375 96.86662292480469 125256.21875 115.04906463623047 51987.5 125.49517822265625 54138.19921875 149.0825958251953 60893.1953125 155.46957397460938 63274.01953125 168.1084747314453 165940.4375 168.1381378173828 21273452.0 168.16775512695312 160623.25 212.1284637451172 99174.2890625 219.4500274658203 54541.8359375 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431677 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431677 SCANS=486 65.67526245117188 16994.001953125 77.03877258300781 17247.609375 78.47325134277344 15442.2177734375 84.65400695800781 16951.5 87.83419799804688 15997.2470703125 90.07888793945312 19535.755859375 90.66944122314453 14731.5908203125 93.35417175292969 17062.443359375 103.46857452392578 17137.83203125 106.96603393554688 16592.44921875 134.58712768554688 17579.58203125 135.04388427734375 157803.796875 139.038818359375 226345.875 141.29994201660156 20379.51953125 141.4942626953125 16774.318359375 145.0279541015625 42517.56640625 158.29869079589844 17609.021484375 163.03875732421875 6271125.5 181.04928588867188 1052674.0 233.04281616210938 20783.08203125 248.00270080566406 18652.4375 283.0597229003906 90603.4375 304.4850769042969 22251.51171875 325.0700988769531 435138.84375 329.1427917480469 21041.98828125 425.452392578125 18034.25390625 462.6451110839844 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