[{"metadata": {"COMPOUND_NAME": "1,2-dehydroaspidospermidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "281.201000", "EXACTMASS": "280.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]12CCCN3CC[C@]4([C@@]23[H])C(CC1)=NC5=C4C=CC=C5", "INCHI": "InChI=1S/C19H24N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,17H,2,5,8-13H2,1H3/t17-,18-,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474560", "EXTRACTSCAN": "1", "SCANS": "1", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "1", "FORMULA": "C19H24N2", "INCHIAUX": "FGFBHTJUUGUSCK-GUDVDZBRSA-N", "SELFIES": "[C][C][C@][C][C][C][N][C][C][C@][Branch1][#Branch1][C@@][Ring1][=Branch2][Ring1][Branch1][H][C][Branch1][Branch1][C][C][Ring1][=N][=N][C][=C][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0c09-0900000000-dcc06adc63fa23aa1db6"}, "peaks": [[108.080719, 0.331659], [108.086998, 0.06669], [109.088745, 0.507048], [109.10096, 0.063074], [109.107613, 0.034725], [109.111832, 0.030685], [110.096375, 0.894397], [110.103577, 0.191536], [110.113831, 0.047729], [110.120872, 0.039037], [115.054108, 0.041525], [117.057472, 0.06468], [120.079773, 0.037674], [122.096886, 0.070258], [123.104202, 0.066163], [124.112076, 1.0], [124.119949, 0.205572], [124.130951, 0.042783], [124.138634, 0.040914], [127.053894, 0.051851], [128.062103, 0.273706], [128.07048, 0.052691], [129.069977, 0.206469], [129.077866, 0.04647], [130.065216, 0.169397], [130.071945, 0.045206], [136.112213, 0.027196], [138.127701, 0.777781], [138.135193, 0.176171], [138.146225, 0.043422], [138.15036, 0.031706], [138.155487, 0.035283], [142.064301, 0.061617], [142.078232, 0.025068], [143.072922, 0.219663], [143.08432, 0.078594], [144.081192, 0.227124], [153.069489, 0.026692], [154.064743, 0.29592], [154.074356, 0.057511], [155.072968, 0.246014], [155.08197, 0.059008], [156.080551, 0.219897], [156.088806, 0.039718], [157.088455, 0.067693], [158.09639, 0.057347], [167.072571, 0.075567], [168.080536, 0.198989], [170.096603, 0.161408], [170.106445, 0.029595], [180.07991, 0.0377], [180.084335, 0.029411], [182.095718, 0.043951], [193.088501, 0.034391], [194.096603, 0.040696], [196.111633, 0.029448], [206.096237, 0.025109], [208.110977, 0.056778], [209.107788, 0.033173]], "ms2_explained_intensity": 0.8357}, {"metadata": {"COMPOUND_NAME": "10-hydroxygeissoschizol", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "313.191000", "EXACTMASS": "312.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OC1=CC=C(NC2=C3CCN4C2CC(CCO)/C(C4)=C\\C)C3=C1", "INCHI": "InChI=1S/C19H24N2O2/c1-2-12-11-21-7-5-15-16-10-14(23)3-4-17(16)20-19(15)18(21)9-13(12)6-8-22/h2-4,10,13,18,20,22-23H,5-9,11H2,1H3/b12-2-", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474561", "EXTRACTSCAN": "2", "SCANS": "7", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "7", "FORMULA": "C19H24N2O2", "INCHIAUX": "KLYKGWYHZKEJOS-OIXVIMQBSA-N", "SELFIES": "[O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][C][N][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][C][O][/C][Branch1][Ring2][C][Ring1][=Branch2][=C][\\C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-03di-0900000000-9e0ee3953f3e12a40e8b"}, "peaks": [[103.053146, 0.039579], [105.067871, 0.082364], [108.079796, 0.025082], [111.079704, 0.029677], [115.052872, 0.30275], [116.054886, 0.067583], [117.057556, 0.193227], [118.062065, 0.040357], [127.052727, 0.041019], [130.063797, 0.062397], [131.066483, 0.040207], [132.078827, 0.140648], [133.052582, 0.026059], [133.065048, 0.025809], [142.063553, 0.060769], [143.070618, 0.070758], [146.058746, 0.095147], [154.063812, 0.033736], [154.120682, 0.076364], [159.066254, 0.101341], [160.073929, 1.0], [161.077362, 0.140233], [166.121124, 0.026063], [170.059235, 0.02757], [172.073669, 0.036633], [174.089417, 0.026433], [183.066467, 0.034165], [184.073135, 0.036498], [196.074066, 0.040738], [210.088852, 0.032283], [222.089294, 0.03079], [236.105087, 0.033048]], "ms2_explained_intensity": 0.2057}, {"metadata": {"COMPOUND_NAME": "10-hydroxyusambarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "467.280000", "EXACTMASS": "466.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]1(N(C)CCC2=C1NC3=C2C=CC=C3)C[C@@]4([H])C[C@]5([H])N(CCC6=C5NC7=C6C=C(O)C=C7)C[C@@H]4C=C", "INCHI": "InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-23-24-16-20(35)8-9-26(24)32-30(23)28(34)15-19(18)14-27-29-22(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27+,28-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474562", "EXTRACTSCAN": "3", "SCANS": "8", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "8", "FORMULA": "C30H34N4O", "INCHIAUX": "QYONROBEKPAESK-YBTNASEBSA-N", "SELFIES": "[H][C@@][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][C][=C][Ring1][#Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][H][C][C@][Branch1][C][H][N][Branch2][Ring1][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][Ring1][Branch1][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][Ring2][C][=C]", "SPLASH": "splash10-03xu-0950100000-ea18bbff147610d27c7e"}, "peaks": [[105.068954, 0.050383], [106.064056, 0.032099], [108.079079, 0.055663], [108.083504, 0.040471], [115.052971, 0.15805], [116.054504, 0.031679], [117.060516, 0.13721], [118.065727, 0.052874], [120.078964, 0.062259], [122.059174, 0.065584], [122.092316, 0.076394], [127.052109, 0.062117], [128.057251, 0.061235], [129.067474, 0.090206], [130.064255, 0.233031], [131.069641, 0.10834], [132.079895, 0.184093], [133.069855, 0.030531], [134.058548, 0.026876], [134.093567, 0.089836], [142.063492, 0.056425], [143.071396, 0.172914], [144.079468, 0.595513], [144.18631, 0.032929], [145.08252, 0.134777], [146.061798, 0.102656], [147.068466, 0.025634], [154.064499, 0.046036], [155.071991, 0.043891], [156.08049, 0.211072], [157.082993, 0.061915], [158.094696, 0.178538], [159.071091, 0.076416], [160.07518, 1.0], [160.18663, 0.054407], [161.078003, 0.190768], [162.087173, 0.02591], [167.072189, 0.072268], [168.079727, 0.095682], [169.083832, 0.065638], [170.061096, 0.02847], [170.093246, 0.076356], [171.066513, 0.028992], [172.076874, 0.116941], [173.081863, 0.059875], [174.090042, 0.131772], [180.080078, 0.088385], [181.087585, 0.045313], [182.09288, 0.072967], [183.080963, 0.029049], [184.077408, 0.082261], [185.07309, 0.044343], [185.08606, 0.038357], [185.102341, 0.029537], [186.08963, 0.105361], [187.090195, 0.050011], [193.087585, 0.042598], [194.094482, 0.052746], [196.07637, 0.036805], [196.090988, 0.038491], [197.078918, 0.066191], [198.08371, 0.10525], [199.087265, 0.077241], [200.090729, 0.039887], [201.101166, 0.060854], [205.085815, 0.02475], [206.092453, 0.050643], [207.099686, 0.046069], [208.109375, 0.07815], [209.087112, 0.025747], [209.109375, 0.027785], [210.099838, 0.026773], [211.089142, 0.025221], [211.12355, 0.054905], [212.09671, 0.032874], [213.1008, 0.053425], [218.093475, 0.033747], [220.10321, 0.03514], [221.104019, 0.041312], [222.084244, 0.036817], [222.122314, 0.043124], [223.087982, 0.152545], [224.095535, 0.088681], [225.102707, 0.057343], [234.126404, 0.029988], [235.089157, 0.035495], [236.099152, 0.037224], [236.139297, 0.026924], [237.101486, 0.358426], [238.111084, 0.189252], [239.117706, 0.07323], [249.107315, 0.058484], [250.116776, 0.093608], [251.118439, 0.100518], [252.124664, 0.08814], [263.117676, 0.083193], [264.130646, 0.053577], [265.134583, 0.091982], [265.165649, 0.115584], [266.136353, 0.035116], [266.167114, 0.034869], [267.148773, 0.669312], [268.151978, 0.24009], [277.133453, 0.037387], [277.16806, 0.059091], [278.172455, 0.032125], [279.148865, 0.190401], [280.150635, 0.076085], [281.16214, 0.034493], [291.145569, 0.048466], [293.164185, 0.034243], [294.166199, 0.027927], [424.237305, 0.451303], [425.241364, 0.36056], [426.242462, 0.050128], [436.237518, 0.17053], [437.242859, 0.132627], [438.242065, 0.026766], [467.278442, 0.07608], [468.281219, 0.089345]], "ms2_explained_intensity": 0.6015}, {"metadata": {"COMPOUND_NAME": "10-hydroxylanciferine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "561.223000", "EXACTMASS": "560.216", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(O1)C[C@]2(C3(COC(/C=C/C4=CC=CC=C4)=O)C(OC)=O)[C@@]1([C@]5([H])C[C@H]3[C@@]6(C(O6)C)CN5C)NC7=CC=C(O)C=C72", "INCHI": "InChI=1S/C31H32N2O8/c1-18-29(40-18)16-33(2)24-14-23(29)28(27(37)38-3,17-39-25(35)12-9-19-7-5-4-6-8-19)30-15-26(36)41-31(24,30)32-22-11-10-20(34)13-21(22)30/h4-13,18,23-24,32,34H,14-17H2,1-3H3/b12-9+/t18?,23?,24-,28?,29-,30?,31-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474563", "EXTRACTSCAN": "4", "SCANS": "2", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "2", "FORMULA": "C31H32N2O8", "INCHIAUX": "CPZIENPGBKGLGK-JRSFZCGZSA-N", "SELFIES": "[O][=C][Branch1][C][O][C][C@][Branch2][Ring1][#Branch2][C][Branch1][P][C][O][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][Branch1][Ring1][O][C][=O][C@@][Ring2][Ring1][Branch1][Branch2][Ring1][=Branch2][C@][Branch1][C][H][C][C@H1][Ring2][Ring1][=Branch1][C@@][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Ring1][C][C][N][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-03di-0910000000-ee6afa3d41c12b96263e"}, "peaks": [[103.054146, 47151.109375], [103.060791, 8324.460938], [103.070793, 1971.602051], [103.077187, 1726.640991], [103.108452, 533.009583], [105.033989, 523.198914], [106.065559, 2951.595947], [107.073372, 1237.03894], [108.08046, 1182.600952], [109.052223, 899.632812], [110.059982, 511939.09375], [110.06649, 66881.570312], [110.084251, 27753.779297], [111.057343, 1935.525024], [118.065231, 2912.034912], [118.072411, 590.196777], [120.080818, 3534.758057], [120.087204, 899.244812], [121.08831, 4907.062988], [121.096817, 887.302612], [122.05954, 1442.01001], [122.06749, 517.710999], [122.096375, 1148.845947], [123.067863, 2040.128052], [124.074883, 1344.842041], [131.049118, 133131.703125], [131.056778, 26329.960938], [131.075195, 5798.820801], [134.059967, 1056.029053], [134.067764, 511.335907], [136.075516, 560.854675], [138.056839, 585.633179], [138.091339, 117751.703125], [138.099091, 20664.740234], [138.118408, 5429.145996], [146.06076, 2955.254883], [146.069366, 677.293701], [148.074646, 2012.035034], [148.083603, 551.515808], [150.091583, 748.198792], [158.059769, 2786.98291], [158.069229, 648.785278], [160.076645, 1267.061035], [162.056274, 629.919983], [170.060303, 1098.000977], [172.075134, 1100.378052], [172.08017, 531.882019], [176.071213, 518.119202], [178.086182, 5673.055176], [178.09581, 1121.838013], [180.100937, 742.191528], [182.06105, 580.615723], [184.073532, 1573.911987], [186.053772, 1432.530029], [186.058563, 538.531616], [190.089813, 584.753174], [192.100647, 562.660278], [194.060287, 1957.083008], [195.065765, 743.572327], [195.069733, 1004.723999], [196.037872, 674.934998], [196.075287, 1666.089966], [197.082993, 513.097412], [204.06517, 1533.050049], [204.077652, 584.707092], [208.075806, 2291.145996], [209.082947, 1021.286987], [210.055328, 854.551208], [210.091064, 1413.899048], [210.111542, 824.138489], [212.070862, 693.059509], [214.049606, 562.173096], [220.074371, 1716.362061], [221.08342, 944.323303], [222.054581, 575.389404], [222.091888, 2445.414062], [222.09874, 684.28418], [224.069489, 1211.118042], [224.105118, 1249.040039], [224.10997, 698.0802], [225.102631, 915.801819], [225.109756, 629.07959], [226.04953, 510.912109], [226.084732, 539.520325], [226.089432, 547.710815], [228.065506, 1228.098022], [230.080246, 1354.253052], [232.075775, 641.651428], [233.082397, 1020.906982], [234.091629, 5192.270996], [234.102661, 665.116577], [235.08548, 558.377197], [235.098541, 873.510193], [236.069748, 1649.180054], [236.079239, 840.053101], [236.107574, 1429.079956], [236.116989, 696.480774], [237.077316, 769.80658], [237.101669, 621.141174], [237.109924, 579.339111], [238.08551, 753.393372], [238.110046, 777.86438], [240.065048, 6357.189941], [240.074768, 1842.19397], [240.100555, 681.921875], [241.072693, 7286.529785], [241.083954, 1120.0], [241.100433, 503.975403], [246.088867, 646.25708], [247.096252, 860.777771], [248.072189, 652.586426], [248.09375, 607.571106], [248.106949, 1661.776978], [249.10141, 4687.842773], [249.111023, 1659.969971], [250.072281, 598.780518], [250.086761, 2514.906006], [250.110001, 1637.172974], [250.121964, 807.680481], [251.117386, 3913.663086], [251.128876, 1323.449951], [252.064743, 2093.920898], [252.076508, 546.236511], [252.093185, 619.22583], [252.103287, 892.835571], [253.135727, 600.47522], [254.081619, 7462.111816], [254.087646, 1510.339966], [254.093521, 1363.08606], [260.069427, 649.866211], [260.105408, 1151.541992], [261.101196, 503.161102], [262.087341, 1071.428955], [263.080505, 521.68988], [263.117371, 2266.064941], [263.126953, 932.799316], [264.101593, 685.65802], [264.125458, 791.81073], [265.096283, 5654.766113], [265.107727, 1413.685059], [265.132477, 3027.058105], [265.142853, 658.253479], [266.080963, 520.983276], [266.117249, 554.125], [267.111511, 860.249329], [268.060211, 829.274719], [268.096375, 1951.368042], [273.102234, 635.224976], [274.08844, 556.889709], [275.116974, 660.1875], [275.120636, 513.448975], [276.102936, 1103.348999], [276.126495, 865.414978], [277.096375, 1717.991943], [277.104828, 527.958679], [277.13385, 3171.285889], [277.142792, 678.224976], [278.08197, 1630.686035], [278.103333, 1051.246948], [279.112152, 1617.633057], [280.096863, 827.643616], [281.129364, 1389.745972], [282.109497, 568.75], [284.093048, 796.02417], [289.132355, 536.754272], [291.113892, 5499.331055], [291.125549, 1567.604004], [291.151489, 798.759583], [292.096771, 996.532288], [292.121063, 967.448303], [293.128876, 838.026184], [294.114563, 628.045471], [295.108154, 504.5], [297.060822, 567.207214], [297.12085, 1285.031006], [297.128723, 626.535217], [301.095367, 661.039307], [305.127411, 561.151978], [307.107117, 1302.505981], [309.124054, 1232.95105], [311.14032, 638.37439], [312.085419, 989.02533], [317.130859, 515.031372], [319.106476, 500.058289], [321.123291, 818.44519], [323.139404, 3258.787109], [323.155334, 609.247375], [325.151093, 943.86438], [335.135986, 1055.432983], [335.141724, 728.631775], [356.130554, 566.888916]], "ms2_explained_intensity": 0.9011}, {"metadata": {"COMPOUND_NAME": "10-hydroxypericyclivine-N-oxide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.167000", "EXACTMASS": "354.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@@H]2C[C@@]([N@@+]1([O-])[C@H]([C@H]2C(OC)=O)C3)([H])C4=C3C5=CC(O)=CC=C5N4", "INCHI": "InChI=1S/C20H22N2O4/c1-3-10-9-22(25)16-8-14-13-6-11(23)4-5-15(13)21-19(14)17(22)7-12(10)18(16)20(24)26-2/h3-6,12,16-18,21,23H,7-9H2,1-2H3/b10-3-/t12-,16-,17-,18-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474564", "EXTRACTSCAN": "5", "SCANS": "3", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "3", "FORMULA": "C20H22N2O4", "INCHIAUX": "XWIYNECUZIBPEH-HPEPYMLVSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@@H1][C][C@@][Branch2][Ring1][Ring2][N@@+1][Ring1][Branch1][Branch1][C][O-1][C@H1][Branch1][#Branch2][C@H1][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2]", "SPLASH": "splash10-0089-0950000000-8e36b7c587eb0ca9d6a9"}, "peaks": [[101.037064, 0.030592], [102.042801, 0.032448], [103.051933, 0.245452], [104.049454, 0.139357], [105.062103, 0.135916], [106.062958, 0.544554], [106.15612, 0.032459], [107.068756, 0.173101], [108.042252, 0.050606], [108.077431, 0.137902], [115.051872, 0.368955], [116.052597, 0.174113], [117.059929, 0.40536], [118.062988, 0.330677], [119.067085, 0.067295], [120.042648, 0.064966], [120.077202, 0.130129], [122.05793, 0.122079], [123.064453, 0.046674], [124.073425, 0.043495], [127.051674, 0.33089], [128.055176, 0.167383], [129.065323, 0.185243], [130.062698, 0.564896], [130.164963, 0.031703], [131.061935, 0.042258], [131.06842, 0.20989], [132.069382, 0.02542], [132.077118, 0.210198], [133.052185, 0.187883], [134.058029, 0.324526], [134.090637, 0.035439], [135.062668, 0.030723], [136.070847, 0.046123], [137.044739, 0.030493], [138.051254, 0.027764], [139.051559, 0.089373], [140.050461, 0.072922], [141.061951, 0.05885], [142.062592, 0.088431], [143.069824, 0.114293], [144.046341, 0.128608], [144.05864, 0.029951], [144.072601, 0.13135], [145.062286, 0.139907], [146.057968, 1.0], [146.166199, 0.061364], [146.200714, 0.026186], [147.064499, 0.280705], [148.070984, 0.108305], [150.053177, 0.104546], [151.058151, 0.124811], [152.057419, 0.088853], [152.066971, 0.037911], [153.063461, 0.067587], [154.063507, 0.303787], [155.065308, 0.200762], [156.075073, 0.197275], [157.076614, 0.072285], [158.059387, 0.138535], [159.065521, 0.391445], [160.072723, 0.402839], [161.07753, 0.065405], [162.083008, 0.024874], [164.067642, 0.256168], [165.072418, 0.219266], [166.065018, 0.119326], [166.07605, 0.093633], [166.082993, 0.172657], [167.070999, 0.309643], [168.076538, 0.145623], [169.076141, 0.032731], [170.057999, 0.392198], [170.174667, 0.025283], [171.064713, 0.144954], [172.073334, 0.593059], [172.190964, 0.031208], [173.079742, 0.235093], [174.088165, 0.521692], [174.207214, 0.029165], [175.091324, 0.057555], [176.068283, 0.139131], [177.065094, 0.034786], [178.067245, 0.058101], [178.080582, 0.060142], [179.074173, 0.064465], [180.078003, 0.145261], [181.081589, 0.089107], [182.065308, 0.047211], [182.078949, 0.955243], [182.19989, 0.053603], [183.066666, 0.337697], [183.077728, 0.12655], [184.069901, 0.908162], [184.187439, 0.045238], [185.07576, 0.744789], [185.193268, 0.028582], [186.083633, 0.150987], [187.087601, 0.026044], [189.068024, 0.058021], [190.068527, 0.069472], [190.083542, 0.046834], [191.071762, 0.119341], [192.077957, 0.147887], [193.081512, 0.091819], [194.082321, 0.074064], [195.073318, 0.064728], [196.073669, 0.346774], [197.078384, 0.194009], [198.083588, 0.10417], [199.083313, 0.047287], [200.0802, 0.029031], [202.069778, 0.02664], [203.072861, 0.045959], [204.0784, 0.241497], [205.082428, 0.140561], [206.088135, 0.118756], [207.073944, 0.136079], [208.075089, 0.243558], [209.080933, 0.319669], [210.088181, 0.319953], [211.091141, 0.116709], [212.094757, 0.044599], [215.075943, 0.034086], [216.076584, 0.071793], [217.08548, 0.103739], [218.090134, 0.091187], [219.089264, 0.08843], [220.075211, 0.388602], [221.080978, 0.269729], [222.086731, 0.443278], [223.092499, 0.299846], [224.102448, 0.284724], [225.105392, 0.065305], [228.074661, 0.028926], [229.078171, 0.034189], [230.087646, 0.055953], [231.090256, 0.051043], [232.081436, 0.081021], [233.082581, 0.311766], [234.087067, 0.360977], [235.088669, 0.311906], [236.100616, 0.262842], [237.104645, 0.14375], [238.118683, 0.288396], [239.124344, 0.161787], [240.126114, 0.033149], [244.085724, 0.036134], [246.088715, 0.247818], [247.091537, 0.362846], [248.096146, 0.391943], [249.09848, 0.329165], [250.112961, 0.188563], [251.116364, 0.104698], [252.120102, 0.032588], [254.082092, 0.047215], [258.082245, 0.039803], [259.091278, 0.065316], [260.102997, 0.144914], [261.103821, 0.227121], [262.113342, 0.300407], [263.116638, 0.445132], [264.119324, 0.131498], [265.129303, 0.081597], [268.095245, 0.048303], [269.100067, 0.034086], [272.092896, 0.044502], [273.098846, 0.025698], [274.093231, 0.028801], [275.093262, 0.053949], [276.094666, 0.076771], [277.129456, 0.255437], [278.133575, 0.141095], [279.144623, 0.193914], [280.147247, 0.044474], [287.115875, 0.043674], [288.105896, 0.03332], [289.107819, 0.06786], [290.112762, 0.056298], [291.11087, 0.2051], [292.110046, 0.047415], [293.099396, 0.029387], [295.139618, 0.048985], [305.12619, 0.160642], [306.131989, 0.193408], [307.129211, 0.051948], [309.122589, 0.042813], [321.134186, 0.025314], [322.141754, 0.055094], [323.137329, 0.15126], [324.141052, 0.030891], [337.151978, 0.13486], [338.1586, 0.091316], [339.163452, 0.025376], [355.162262, 0.082856]], "ms2_explained_intensity": 0.5861}, {"metadata": {"COMPOUND_NAME": "10-methoxyaffinisine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.207000", "EXACTMASS": "338.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN2[C@H]3C[C@H]/1[C@@H](CO)[C@@H]2CC4=C3N(C)C5=CC=C(OC)C=C45", "INCHI": "InChI=1S/C21H26N2O2/c1-4-12-10-23-19-9-16-15-7-13(25-3)5-6-18(15)22(2)21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,24H,8-11H2,1-3H3/b12-4-/t14-,17-,19+,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474566", "EXTRACTSCAN": "7", "SCANS": "6", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "6", "FORMULA": "C21H26N2O2", "INCHIAUX": "QWVWSERSLAJTNG-CGCZQXBOSA-N", "SELFIES": "[C][/C][=C][C][N][C@H1][C][C@H1][-/Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C@@H1][Ring1][Branch2][C][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]", "SPLASH": "splash10-0079-0900000000-31c3176e63e63b03b57d"}, "peaks": [[106.065125, 0.067952], [107.073006, 0.061079], [108.080795, 0.247505], [120.080811, 0.232548], [121.052231, 0.053533], [121.088692, 0.07744], [122.096458, 0.045862], [123.067963, 0.365795], [123.075607, 0.030036], [130.06514, 0.043514], [131.073059, 0.089976], [132.08075, 0.051113], [134.060059, 0.028713], [136.075745, 0.279339], [136.083755, 0.025872], [138.091537, 1.0], [138.108078, 0.035004], [138.119217, 0.030143], [143.072754, 0.034206], [144.080917, 0.08638], [145.088699, 0.266172], [145.096954, 0.025387], [146.096649, 0.035321], [156.080673, 0.053894], [157.088608, 0.156404], [158.060074, 0.032099], [158.096497, 0.110954], [159.067841, 0.031], [160.075775, 0.070011], [161.083618, 0.033975], [168.080856, 0.115078], [169.088669, 0.071629], [172.075912, 0.084097], [173.083618, 0.228364], [174.091415, 0.120989], [175.099045, 0.026188], [184.075623, 0.037658], [185.083618, 0.121589], [186.091446, 0.142698], [187.099274, 0.113588], [188.107071, 0.244794], [188.116379, 0.025275], [200.10704, 0.189432], [201.114868, 0.041896], [202.122635, 0.060228], [291.149414, 0.029153]], "ms2_explained_intensity": 0.9727}, {"metadata": {"COMPOUND_NAME": "10-methoxy-pericyclivine-N-oxide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.185000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC=C2NC([C@@]3(C[C@H]4/C5=C\\C)[H])=C(C[C@H]([N@+]3(C5)[O-])[C@H]4C(OC)=O)C2=C1", "INCHI": "InChI=1S/C21H24N2O4/c1-4-11-10-23(25)17-9-15-14-7-12(26-2)5-6-16(14)22-20(15)18(23)8-13(11)19(17)21(24)27-3/h4-7,13,17-19,22H,8-10H2,1-3H3/b11-4-/t13-,17-,18-,19-,23-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474567", "EXTRACTSCAN": "8", "SCANS": "5", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "5", "FORMULA": "C21H24N2O4", "INCHIAUX": "YYDKVVVFFQFPQC-GTIWWEPESA-N", "SELFIES": "[C][O][C][=C][C][=C][N][C][Branch1][#Branch2][C@@][Branch1][=Branch1][C][C@H1][/C][=C][\\C][H][=C][Branch2][Ring1][#Branch1][C][C@H1][Branch1][#Branch2][N@+1][Ring1][O][Branch1][Ring2][C][Ring1][=Branch2][O-1][C@H1][Ring1][N][C][Branch1][Ring1][O][C][=O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-001s-0951000000-b0f6e87b2a19d2440c5e"}, "peaks": [[103.050819, 0.116362], [104.047348, 0.0934], [105.05574, 0.035287], [105.062523, 0.031403], [106.061737, 0.323503], [107.068649, 0.093054], [108.041122, 0.026618], [108.077118, 0.100372], [115.050369, 0.148448], [116.053513, 0.073766], [117.054947, 0.330694], [118.060966, 0.177776], [119.06813, 0.032014], [120.040588, 0.038834], [120.075836, 0.070278], [122.055939, 0.091882], [123.064285, 0.027691], [124.071335, 0.027431], [127.049614, 0.071603], [128.052612, 0.073756], [129.061661, 0.065503], [130.060822, 0.416713], [131.068619, 0.210441], [132.040466, 0.053164], [132.075317, 0.175962], [133.050049, 0.066905], [134.055801, 0.194232], [134.088577, 0.03081], [136.07106, 0.038322], [140.048218, 0.025115], [141.054977, 0.079497], [142.060562, 0.124218], [143.068253, 0.242127], [144.074844, 0.238251], [145.049286, 0.131692], [145.079498, 0.093163], [146.05545, 0.156414], [147.063217, 0.066463], [148.070099, 0.056089], [150.049835, 0.081459], [151.055893, 0.056503], [152.056625, 0.034958], [152.064713, 0.046129], [153.05867, 0.03484], [154.060257, 0.358827], [155.064682, 0.375274], [156.071365, 0.326959], [157.080963, 0.063116], [158.056183, 0.236612], [159.063751, 0.113511], [160.070282, 0.441433], [161.07753, 0.153207], [162.084183, 0.046206], [164.065002, 0.22028], [165.070587, 0.166065], [166.062836, 0.054004], [166.080215, 0.187245], [167.06778, 0.275988], [168.073883, 0.136036], [169.064453, 0.055098], [170.06073, 0.070756], [171.062286, 0.101229], [172.07016, 0.142831], [173.077423, 0.22231], [174.085205, 0.258706], [176.064789, 0.118455], [178.064163, 0.044422], [178.078201, 0.048965], [179.068298, 0.073291], [180.074661, 0.203465], [181.081406, 0.15983], [182.068192, 0.04563], [182.075272, 1.0], [183.056519, 0.396551], [184.06636, 0.315142], [185.075745, 0.073212], [186.0849, 0.390229], [187.092453, 0.183765], [188.100296, 0.589913], [189.102722, 0.028288], [190.079025, 0.066732], [191.067429, 0.109721], [192.074036, 0.173515], [193.07959, 0.168104], [194.088501, 0.207886], [195.09227, 0.126082], [196.072021, 0.063853], [197.074982, 0.106314], [198.079178, 0.518101], [199.088577, 0.543389], [200.096207, 0.083076], [203.068939, 0.041384], [204.074524, 0.206471], [205.07962, 0.166719], [206.086044, 0.204452], [207.091751, 0.147647], [208.087448, 0.090657], [209.096924, 0.084241], [210.085297, 0.164078], [211.088516, 0.085236], [212.092331, 0.059039], [213.092056, 0.038279], [216.073242, 0.049892], [217.080307, 0.153506], [218.086838, 0.192662], [219.086746, 0.203905], [220.085907, 0.155871], [221.085602, 0.084437], [222.084625, 0.137024], [223.090546, 0.143046], [224.098053, 0.167848], [225.103714, 0.04362], [226.105591, 0.039311], [230.087189, 0.074502], [231.091965, 0.095423], [232.091721, 0.12952], [233.09874, 0.187155], [234.093658, 0.172841], [235.090668, 0.132559], [236.096817, 0.215894], [237.103149, 0.159604], [238.113068, 0.253402], [243.087509, 0.035135], [244.091797, 0.036234], [245.088882, 0.028457], [246.085159, 0.096795], [247.089462, 0.163918], [248.100327, 0.197265], [249.098938, 0.169828], [250.110977, 0.189519], [251.113663, 0.092465], [252.128098, 0.283333], [253.133453, 0.162378], [259.093506, 0.04565], [260.097473, 0.119376], [261.100525, 0.198371], [262.105377, 0.265649], [263.107422, 0.20788], [264.122284, 0.146066], [265.123444, 0.080289], [268.090027, 0.042904], [274.10907, 0.074524], [275.111572, 0.128905], [276.121887, 0.282895], [277.124847, 0.36184], [278.123047, 0.074401], [279.138702, 0.082731], [282.1026, 0.046295], [283.109955, 0.027041], [289.103271, 0.0392], [290.101135, 0.063026], [291.136292, 0.230541], [292.138123, 0.112207], [293.152863, 0.233073], [303.114441, 0.060434], [304.116028, 0.089982], [305.118164, 0.247438], [306.115234, 0.027096], [307.10614, 0.028491], [309.144592, 0.039298], [319.13266, 0.178158], [320.139191, 0.215874], [321.134033, 0.027764], [323.13031, 0.041527], [336.144348, 0.077406], [337.142548, 0.200318], [351.157501, 0.223113], [352.164215, 0.09895], [369.180389, 0.089076]], "ms2_explained_intensity": 0.4006}, {"metadata": {"COMPOUND_NAME": "11-hydroxyusambarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "467.280000", "EXACTMASS": "466.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]1(N(C)CCC2=C1NC3=C2C=CC=C3)C[C@@]4([H])C[C@]5([H])N(CCC6=C5NC7=C6C=CC(O)=C7)C[C@@H]4C=C", "INCHI": "InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-24-22-9-8-20(35)16-26(22)32-30(24)28(34)15-19(18)14-27-29-23(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27+,28-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474568", "EXTRACTSCAN": "9", "SCANS": "11", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "11", "FORMULA": "C30H34N4O", "INCHIAUX": "DGQWMSVZRIPJMR-YBTNASEBSA-N", "SELFIES": "[H][C@@][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][C][=C][Ring1][#Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][H][C][C@][Branch1][C][H][N][Branch2][Ring1][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][Ring2][C][=C]", "SPLASH": "splash10-03xr-0940100000-c85bfb1be660ad8556f1"}, "peaks": [[105.069626, 0.050225], [106.067627, 0.032521], [108.081383, 0.107914], [115.054543, 0.128668], [116.056061, 0.027221], [117.062187, 0.120987], [118.065758, 0.052887], [120.081047, 0.070948], [122.060066, 0.069977], [122.094223, 0.078438], [127.054184, 0.03738], [128.060196, 0.044791], [129.069366, 0.074463], [130.065979, 0.183853], [131.069885, 0.051973], [132.080627, 0.136118], [133.070633, 0.036556], [134.060165, 0.107978], [134.090393, 0.046445], [134.094421, 0.06059], [142.06572, 0.048852], [143.073395, 0.10085], [144.080841, 0.504558], [144.186981, 0.028211], [145.083298, 0.104361], [146.061371, 0.076965], [147.067657, 0.02612], [154.065689, 0.0322], [155.07225, 0.031963], [156.081039, 0.152014], [157.085739, 0.050627], [158.095932, 0.111413], [159.068649, 0.051333], [160.075943, 1.0], [160.187515, 0.032079], [161.079315, 0.192857], [162.09079, 0.041155], [167.073776, 0.064043], [168.0802, 0.087753], [169.083588, 0.042369], [170.094437, 0.057558], [172.077484, 0.118218], [173.081406, 0.043468], [174.090775, 0.08434], [180.080872, 0.057926], [181.087509, 0.040189], [182.094971, 0.04943], [183.075836, 0.026501], [184.07663, 0.062639], [185.075485, 0.040828], [186.090897, 0.077003], [187.090637, 0.04059], [194.096329, 0.047838], [195.099442, 0.02515], [196.1073, 0.025023], [197.081177, 0.044026], [198.084503, 0.070914], [199.087296, 0.055867], [200.095749, 0.032482], [201.104004, 0.037684], [206.093964, 0.030906], [208.109222, 0.05907], [210.096146, 0.031341], [211.093338, 0.032608], [211.123093, 0.027932], [213.103928, 0.041561], [215.117508, 0.032446], [222.085159, 0.036595], [222.125641, 0.030687], [223.089828, 0.098484], [224.095886, 0.06251], [225.102631, 0.05074], [234.125137, 0.027684], [236.10022, 0.041847], [237.102585, 0.239828], [238.109802, 0.110889], [239.119293, 0.055666], [249.106018, 0.038042], [250.117508, 0.062362], [251.11824, 0.057038], [252.126266, 0.05209], [263.1185, 0.059979], [264.124237, 0.026808], [265.135498, 0.063357], [265.167542, 0.102759], [266.138733, 0.025592], [266.16922, 0.049383], [267.149506, 0.510024], [268.152985, 0.205084], [269.159271, 0.026428], [277.169495, 0.071366], [278.170868, 0.031484], [279.150055, 0.14656], [280.1521, 0.05526], [281.162537, 0.027434], [291.149628, 0.026926], [293.164307, 0.033113], [424.238037, 0.310325], [425.241425, 0.238166], [426.244507, 0.031166], [436.238251, 0.122204], [437.241089, 0.09821], [467.279633, 0.047073], [468.282257, 0.039659]], "ms2_explained_intensity": 0.7076}, {"metadata": {"COMPOUND_NAME": "11-methoxyyohimbine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "385.212000", "EXACTMASS": "384.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=C(OC)C=C5", "INCHI": "InChI=1S/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/t12-,16-,18-,19-,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474569", "EXTRACTSCAN": "10", "SCANS": "12", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "12", "FORMULA": "C22H28N2O4", "INCHIAUX": "DBCVUIBEXPYXAJ-SDVLLTEKSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring1][P][C][C@@][Branch1][S][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][H][C@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2]", "SPLASH": "splash10-00e9-0900000000-7143a49ed763fa219e10"}, "peaks": [[106.065544, 0.034838], [115.054016, 0.064051], [117.067398, 0.090289], [130.064896, 0.185739], [131.072357, 0.387525], [132.075043, 0.061169], [134.095947, 0.03797], [142.065033, 0.034078], [143.072754, 0.198075], [144.078217, 0.051517], [146.061646, 0.02494], [147.076447, 0.028757], [158.061096, 0.032596], [159.067551, 0.318795], [160.073471, 0.087114], [161.081619, 0.028169], [162.090683, 0.034176], [172.075546, 0.039006], [173.082626, 0.035011], [174.091064, 1.0], [174.207962, 0.058438], [175.094345, 0.171696], [187.098648, 0.040106], [188.105652, 0.030155], [212.127579, 0.12397], [224.128098, 0.041132], [385.212433, 0.060554]], "ms2_explained_intensity": 0.8585}, {"metadata": {"COMPOUND_NAME": "11-hydroxytabersonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.183000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1=C(NC2=C3C=CC(O)=C2)[C@]43[C@@]5([C@](CC)(C1)C=CCN5CC4)[H])OC", "INCHI": "InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474570", "EXTRACTSCAN": "11", "SCANS": "9", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "9", "FORMULA": "C21H24N2O3", "INCHIAUX": "FXUFRJQCBVSCRZ-ACRUOGEOSA-N", "SELFIES": "[O][=C][Branch2][Ring2][=N][C][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@][Ring1][#Branch1][C@@][Branch2][Ring1][Branch1][C@][Branch1][Ring1][C][C][Branch1][Ring2][C][Ring1][S][C][=C][C][N][Ring1][=Branch2][C][C][Ring1][N][H][O][C]", "SPLASH": "splash10-001i-0920000000-1f65f9080f0665b2dfc6"}, "peaks": [[105.068428, 0.032284], [106.063446, 0.109511], [107.076088, 0.080258], [108.079346, 0.169752], [115.052589, 0.029769], [117.064018, 0.046819], [120.078972, 0.040906], [122.09446, 0.087438], [127.051666, 0.037995], [129.067856, 0.083175], [130.063248, 0.028175], [132.077682, 0.038745], [134.093872, 0.108561], [136.109985, 0.176931], [144.047134, 0.029507], [145.063095, 0.035726], [146.058945, 0.105689], [154.062637, 0.036223], [156.078049, 0.107873], [158.061218, 0.068777], [159.068069, 0.063057], [160.073318, 0.112709], [166.062698, 0.148654], [167.070129, 0.100046], [170.057556, 0.107542], [171.065765, 0.082829], [172.072159, 0.209991], [183.064957, 0.197584], [184.073196, 1.0], [186.086609, 0.172389], [187.084091, 0.043077], [212.067673, 0.178209], [220.073105, 0.025274], [222.086288, 0.026443], [234.087341, 0.027443], [235.087341, 0.066024], [236.095276, 0.036036], [237.102783, 0.046727], [248.099045, 0.029313], [249.10025, 0.075463], [250.107864, 0.044033], [251.114029, 0.034635], [263.112976, 0.136228], [265.129211, 0.161846], [279.144318, 0.026345], [291.114014, 0.048261]], "ms2_explained_intensity": 0.2735}, {"metadata": {"COMPOUND_NAME": "12-methoxyvoaphylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.207000", "EXACTMASS": "326.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]12CCC3=C(C4=CC=CC(OC)=C4N3)CCN(C[C@@H]5[C@H]2O5)C1", "INCHI": "InChI=1S/C20H26N2O2/c1-3-20-9-7-15-13(8-10-22(12-20)11-17-19(20)24-17)14-5-4-6-16(23-2)18(14)21-15/h4-6,17,19,21H,3,7-12H2,1-2H3/t17-,19-,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474572", "EXTRACTSCAN": "13", "SCANS": "13", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "13", "FORMULA": "C20H26N2O2", "INCHIAUX": "NQTJOYVQYNTTED-RLLQIKCJSA-N", "SELFIES": "[C][C][C@@][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring1][O][C][C][N][Branch1][#Branch2][C][C@@H1][C@H1][Ring2][Ring1][Ring2][O][Ring1][Ring1][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-00di-0900000000-c06ee9e0878f196c5b9f"}, "peaks": [[103.054184, 0.034807], [105.069672, 0.1241], [106.065002, 0.091276], [107.072914, 0.339012], [107.079926, 0.052205], [107.085938, 0.081864], [108.080803, 0.362067], [108.087929, 0.047789], [110.060272, 0.093135], [110.096466, 0.183664], [110.1035, 0.038018], [111.068192, 0.032478], [111.08046, 0.054492], [112.076103, 0.049221], [112.111977, 0.04651], [115.05439, 0.098636], [117.057167, 0.102364], [118.06514, 0.085433], [120.080917, 0.08459], [121.088524, 0.08463], [122.096481, 0.481857], [122.10392, 0.07421], [123.068054, 0.032263], [123.080536, 0.050167], [124.075752, 0.101928], [124.112015, 0.172291], [125.083374, 0.084929], [126.091667, 0.065513], [126.127388, 0.116514], [127.05426, 0.080713], [128.062347, 0.052351], [129.06987, 0.064649], [130.06517, 0.267539], [130.073013, 0.043778], [131.072983, 0.284357], [131.081253, 0.044558], [132.044189, 0.040555], [132.080994, 0.049333], [134.096481, 0.069935], [136.075317, 0.039362], [136.112167, 0.283355], [138.091385, 0.09439], [140.107178, 0.092169], [141.069885, 0.033384], [142.064987, 0.115123], [143.072983, 0.206996], [143.080856, 0.03885], [144.056839, 0.112149], [144.080704, 0.349706], [144.089584, 0.057284], [145.052155, 0.249091], [145.061234, 0.039799], [145.088654, 0.153443], [146.059967, 0.136729], [147.067703, 0.102109], [147.079788, 0.032912], [148.112625, 0.041255], [154.06517, 0.400093], [154.073074, 0.068056], [154.122543, 0.246617], [154.131805, 0.041446], [155.072906, 0.1581], [156.080673, 0.227162], [156.089249, 0.039751], [157.088486, 0.209609], [158.059891, 0.305956], [158.071381, 0.084245], [158.096069, 0.060931], [159.067886, 0.88766], [159.076843, 0.136887], [159.097305, 0.038612], [160.07576, 0.424156], [160.084351, 0.059484], [166.065155, 0.061993], [167.072983, 0.123379], [168.080811, 0.24308], [168.089172, 0.040923], [169.088898, 0.089414], [170.059921, 0.241213], [170.069229, 0.038639], [170.096359, 0.035629], [171.067749, 0.398966], [171.076813, 0.078147], [172.075775, 0.46199], [172.084824, 0.069273], [173.083542, 1.0], [173.092239, 0.172547], [173.110443, 0.035978], [174.091232, 0.718174], [174.100281, 0.112903], [180.080643, 0.078397], [181.089066, 0.059868], [182.059784, 0.072157], [182.096634, 0.079563], [183.067947, 0.130568], [184.075668, 0.290278], [185.083176, 0.342235], [185.092468, 0.058597], [186.091171, 0.418549], [186.100632, 0.079409], [187.098953, 0.224954], [187.107254, 0.036307], [188.106949, 0.346723], [188.115723, 0.061624], [193.088745, 0.033355], [194.096695, 0.064444], [195.067825, 0.065151], [196.075714, 0.128711], [196.111618, 0.036672], [197.083817, 0.154022], [198.091003, 0.301798], [198.100754, 0.042867], [199.098923, 0.083029], [200.106873, 0.139934], [206.095474, 0.037046], [208.111694, 0.041934], [209.083237, 0.077225], [210.091232, 0.203257], [210.101089, 0.035447], [211.099167, 0.099603], [212.106918, 0.272387], [212.116684, 0.048268], [222.091064, 0.074843], [223.099426, 0.073932], [224.107407, 0.124421], [225.11438, 0.046997], [226.122559, 0.10665], [227.130386, 0.038992], [234.091431, 0.041323], [236.106537, 0.128641], [237.114059, 0.061328], [238.123199, 0.065446], [240.138397, 0.048174], [250.123032, 0.068512], [265.133636, 0.039775]], "ms2_explained_intensity": 0.9257}, {"metadata": {"COMPOUND_NAME": "14-dehydro-vincamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.187000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=CC=C5)N4[C@](C(OC)=O)(O)C2)CC3", "INCHI": "InChI=1S/C21H24N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474573", "EXTRACTSCAN": "14", "SCANS": "15", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "15", "FORMULA": "C21H24N2O3", "INCHIAUX": "BQGJXFQCMYJENQ-GIVPXCGWSA-N", "SELFIES": "[C][C][C@@][C][=C][C][N][C@][Ring1][=Branch1][Branch1][C][H][C][=C][Branch2][Ring1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][O][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-05mo-0952000000-8d25e7f2a82b5662aad7"}, "peaks": [[103.053429, 0.05538], [105.068634, 0.035214], [106.06469, 0.037859], [107.073128, 0.04229], [108.079956, 0.152176], [115.05307, 0.106282], [117.065193, 0.125179], [118.063927, 0.046849], [121.069016, 0.030565], [121.074608, 0.036541], [122.095192, 0.038076], [127.053268, 0.068786], [128.053329, 0.067608], [130.064636, 0.112198], [132.079514, 0.031911], [142.065231, 0.031761], [143.071945, 0.140398], [144.079971, 1.0], [150.090546, 0.118314], [154.064056, 0.105748], [156.077469, 0.055185], [167.072021, 0.197457], [168.079498, 0.147221], [169.078781, 0.032715], [171.090866, 0.236484], [180.079926, 0.091784], [181.084488, 0.050224], [182.093262, 0.033246], [186.090302, 0.031636], [191.073181, 0.0493], [192.080002, 0.068736], [193.087158, 0.093863], [194.094864, 0.05622], [204.080109, 0.073752], [205.087967, 0.02507], [206.093872, 0.048956], [207.099457, 0.030365], [208.107681, 0.066673], [210.112152, 0.092769], [216.079742, 0.067202], [217.087433, 0.250424], [218.094742, 0.138653], [220.104294, 0.025756], [221.108368, 0.040597], [222.123795, 0.043022], [228.101212, 0.144754], [230.094955, 0.079822], [231.101791, 0.078446], [232.109467, 0.086051], [238.086014, 0.027839], [245.106308, 0.066083], [246.124832, 0.128464], [247.130203, 0.126598], [251.093246, 0.039227], [251.152008, 0.048228], [252.101395, 0.136968], [274.120728, 0.038033], [275.092712, 0.028799], [275.153381, 0.03665], [276.101013, 0.067456], [277.107239, 0.055685], [289.099915, 0.030303], [290.11441, 0.066781], [293.162262, 0.026647], [305.127716, 0.144666], [306.146423, 0.399074], [335.17453, 0.176475], [353.185089, 0.086735]], "ms2_explained_intensity": 0.8885}, {"metadata": {"COMPOUND_NAME": "14,15-Dehydrovincine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.198000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=C(OC)C=C5)N4[C@](C(OC)=O)(O)C2)CC3", "INCHI": "InChI=1S/C22H26N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h5-7,9,12,19,26H,4,8,10-11,13H2,1-3H3/t19-,21+,22+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474574", "EXTRACTSCAN": "15", "SCANS": "14", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "14", "FORMULA": "C22H26N2O4", "INCHIAUX": "HTWQPFKEAAOZFQ-HJNYFJLDSA-N", "SELFIES": "[C][C][C@@][C][=C][C][N][C@][Ring1][=Branch1][Branch1][C][H][C][=C][Branch2][Ring2][C][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][O][C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-00di-0952000000-cdaa74b960f46f99927e"}, "peaks": [[108.08078, 0.198182], [121.064598, 0.100371], [122.096405, 0.059295], [131.073074, 0.187976], [143.072998, 0.111994], [150.091446, 0.161738], [155.072876, 0.10293], [159.067902, 0.343329], [159.075974, 0.064511], [160.075684, 0.110719], [167.072647, 0.064054], [172.075455, 0.073558], [174.091354, 1.0], [174.099838, 0.167002], [183.06781, 0.098048], [184.075806, 0.06844], [198.091034, 0.097077], [201.102112, 0.091407], [210.091263, 0.0622], [223.098892, 0.058918], [224.107071, 0.065595], [234.091263, 0.067994], [238.122086, 0.085219], [239.093964, 0.062049], [247.098877, 0.098289], [248.106735, 0.11105], [254.080978, 0.211407], [261.114227, 0.076599], [262.122406, 0.150897], [267.088318, 0.101705], [275.118103, 0.081351], [276.137787, 0.095077], [277.133087, 0.08202], [277.145264, 0.072638], [282.112244, 0.07984], [292.096466, 0.2028], [306.112427, 0.103887], [320.115845, 0.067921], [320.126984, 0.123589], [321.135376, 0.076404], [335.138428, 0.227595], [335.149139, 0.064882], [336.159302, 0.072394]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "16-demethoxy-20-epi-serpentinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "671.321000", "EXACTMASS": "671.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(CCC2=C3NC4=CC=CC=C24)[C@@]3([H])CC/1([H])[C@H](CC5=C[N+]6=C(C7=C5C8=C(N7)C=CC=C8)C[C@@]([H])(C9(C6)[H])C(C(OC)=O)=CO[C@H]9C)C(O)=O", "INCHI": "InChI=1S/C41H42N4O5/c1-4-23-18-44-14-13-26-25-9-5-7-11-33(25)42-38(26)35(44)16-28(23)30(40(46)47)15-24-19-45-20-31-22(2)50-21-32(41(48)49-3)29(31)17-36(45)39-37(24)27-10-6-8-12-34(27)43-39/h4-12,19,21-22,28-31,35,42H,13-18,20H2,1-3H3,(H,46,47)/p+1/b23-4-/t22-,28?,29-,30-,31?,35-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474575", "EXTRACTSCAN": "16", "SCANS": "16", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "16", "FORMULA": "C41H43N4O5+", "INCHIAUX": "NBELMQCKRXNUKN-SIDIYQPHSA-O", "SELFIES": "[C][/C][=C][C][N][Branch1][S][C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Ring1][=Branch2][Branch1][C][H][C][C][-/Ring2][Ring1][C][Branch1][C][H][C@H1][Branch2][Branch1][#Branch1][C][C][=C][N+1][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1][C][C@@][Branch1][C][H][Branch1][Branch2][C][Branch1][Ring2][C][Ring1][S][H][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][C@H1][Ring1][O][C][C][Branch1][C][O][=O]", "SPLASH": "splash10-0udi-0169202000-45c653471c5e7ac91eb8"}, "peaks": [[132.085129, 0.026402], [140.065811, 0.030288], [143.072098, 0.03014], [144.081009, 0.107872], [144.090012, 0.038098], [169.075195, 0.055036], [184.075577, 0.027905], [192.101135, 0.026633], [221.105865, 0.094867], [221.114365, 0.027669], [223.120773, 0.025417], [225.134308, 0.049957], [234.113235, 0.03099], [235.123215, 0.033574], [236.134354, 0.026001], [245.105148, 0.031209], [249.138092, 0.146287], [249.146667, 0.035002], [250.144958, 0.060448], [251.153351, 1.0], [251.164658, 0.207287], [251.17897, 0.042556], [251.188004, 0.043953], [251.192413, 0.027881], [254.104218, 0.036925], [275.115967, 0.045359], [288.0867, 0.04091], [291.114563, 0.083377], [302.106842, 0.025989], [303.112061, 0.085975], [305.12973, 0.030485], [306.091614, 0.03287], [315.109161, 0.065384], [315.116669, 0.079812], [315.128632, 0.038648], [316.081757, 0.037419], [316.106506, 0.048978], [317.093964, 0.03935], [323.176147, 0.050578], [331.107666, 0.048958], [333.123718, 0.034475], [333.160858, 0.03797], [335.176117, 0.034996], [343.106201, 0.148035], [343.111481, 0.139078], [343.123993, 0.025845], [343.142914, 0.05398], [343.154816, 0.026513], [345.122528, 0.033954], [345.157013, 0.027225], [348.14679, 0.047993], [348.15094, 0.059443], [353.164001, 0.036911], [359.105865, 0.054773], [360.109497, 0.035166], [361.114288, 0.038729], [361.145355, 0.026903], [361.155731, 0.408434], [361.169403, 0.12726], [361.188049, 0.039302], [361.196136, 0.040858], [371.099335, 0.028955], [373.118683, 0.126286], [373.131012, 0.035171], [375.134521, 0.236669], [375.166748, 0.062381], [375.172638, 0.029577], [376.142181, 0.032685], [376.152649, 0.029959], [379.144775, 0.044919], [389.146667, 0.058039], [403.123718, 0.029882], [405.105774, 0.035627], [405.147675, 0.032673], [410.151733, 0.028098], [419.154602, 0.160831], [419.161682, 0.07204], [421.177673, 0.176762], [421.191528, 0.05138], [423.153168, 0.039512], [425.148773, 0.046865], [425.1828, 0.039142], [453.161926, 0.030485], [483.2099, 0.036532], [487.214874, 0.029242], [574.10614, 0.029203], [580.191833, 0.035041], [618.219543, 0.031875], [621.25238, 0.057725], [625.280396, 0.197443], [639.301453, 0.029949], [671.321716, 0.13808], [671.331543, 0.210211], [671.344604, 0.031239], [736.290833, 0.03293], [779.284485, 0.026964], [780.326294, 0.037879], [813.704956, 0.030711], [813.714661, 0.026886]]}, {"metadata": {"COMPOUND_NAME": "16-epi-14-dehydrovincamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.187000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=CC=C5)N4[C@@](C(OC)=O)(O)C2)CC3", "INCHI": "InChI=1S/C21H24N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474576", "EXTRACTSCAN": "17", "SCANS": "17", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "17", "FORMULA": "C21H24N2O3", "INCHIAUX": "BQGJXFQCMYJENQ-HLAWJBBLSA-N", "SELFIES": "[C][C][C@@][C][=C][C][N][C@][Ring1][=Branch1][Branch1][C][H][C][=C][Branch2][Ring1][=C][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][O][C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-0006-0930000000-bf8d8e0fbdf33e9f29d1"}, "peaks": [[108.080742, 0.055992], [117.069817, 0.059565], [118.0653, 0.045062], [127.054298, 0.045385], [130.06514, 0.108763], [143.0728, 0.101954], [144.080826, 1.0], [144.08876, 0.104225], [144.105911, 0.040707], [154.065002, 0.10739], [167.072861, 0.142526], [168.080658, 0.228976], [171.09169, 0.126443], [180.080643, 0.131304], [181.088608, 0.078845], [182.096527, 0.084032], [192.08078, 0.053283], [193.088364, 0.129962], [194.096252, 0.097411], [206.096405, 0.073198], [207.104034, 0.06209], [208.111938, 0.095805], [210.090958, 0.057632], [217.088455, 0.085935], [218.09642, 0.089895], [220.111908, 0.040629], [221.107407, 0.040037], [222.127502, 0.046223], [231.104111, 0.047911], [232.111572, 0.061313], [246.12709, 0.04891], [252.102066, 0.05739], [276.101868, 0.064797], [290.117401, 0.050372]], "ms2_explained_intensity": 0.9889}, {"metadata": {"COMPOUND_NAME": "16-epi-dregamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@]([C@]2([H])C(OC)=O)([H])CC3=C(C(CC2[C@H](CC)C1)=O)NC4=CC=CC=C43", "INCHI": "InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14?,17+,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474577", "EXTRACTSCAN": "18", "SCANS": "18", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "18", "FORMULA": "C21H26N2O3", "INCHIAUX": "FFVRRQMGGGTQRH-LYFCDWLOSA-N", "SELFIES": "[C][N][C@@][Branch1][O][C@][Branch1][C][H][C][Branch1][Ring1][O][C][=O][Branch1][C][H][C][C][=C][Branch2][Ring1][C][C][Branch1][=C][C][C][Ring1][=N][C@H1][Branch1][Ring1][C][C][C][Ring2][Ring1][Ring1][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]", "SPLASH": "splash10-00yi-0900000000-acbb37f6819e1fe2af9c"}, "peaks": [[103.054123, 0.096048], [106.06488, 0.035591], [107.072906, 0.200914], [108.080864, 0.097659], [110.059982, 0.10953], [115.054115, 0.105737], [116.049255, 0.029762], [117.057159, 0.113953], [122.09642, 1.0], [122.103645, 0.096139], [122.122017, 0.057197], [127.054001, 0.064956], [128.04953, 0.074821], [128.061905, 0.104425], [129.069809, 0.110874], [130.065018, 0.408609], [130.071915, 0.051698], [138.054855, 0.368599], [138.062515, 0.044313], [142.064926, 0.025085], [143.072952, 0.044971], [144.08046, 0.058108], [150.091202, 0.050365], [152.061646, 0.030076], [152.070465, 0.274236], [152.078568, 0.04123], [155.07254, 0.031913], [156.080643, 0.039851], [158.059692, 0.052169], [165.069687, 0.048532], [166.065048, 0.089716], [166.08638, 0.044492], [167.07283, 0.522713], [167.0811, 0.070456], [167.102448, 0.027729], [168.080521, 0.21188], [168.088318, 0.030796], [168.101395, 0.032866], [179.072235, 0.024658], [180.080704, 0.292729], [180.08844, 0.038649], [182.096237, 0.037624], [183.067871, 0.025953], [191.072739, 0.073589], [192.080795, 0.05881], [193.088303, 0.063023], [194.096176, 0.086901], [196.075668, 0.03034], [204.080444, 0.07247], [206.095978, 0.056955], [217.088486, 0.027104], [220.07515, 0.029538], [233.107773, 0.02785]], "ms2_explained_intensity": 0.9455}, {"metadata": {"COMPOUND_NAME": "16-epiochropamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.202000", "EXACTMASS": "366.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(C)[C@@H]2CC(C3=CC=CC=C3N4C)=C4C(C[C@@H]/1[C@H]2C(OC)=O)=O", "INCHI": "InChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3/b13-5-/t15-,18+,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474578", "EXTRACTSCAN": "19", "SCANS": "19", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "19", "FORMULA": "C22H26N2O3", "INCHIAUX": "MGXLBYVOYDYHHV-NMHDMCSYSA-N", "SELFIES": "[C][/C][=C][C][N][Branch1][C][C][C@@H1][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Ring1][C][Branch1][#C][C][C@@H1][-/Ring2][Ring1][Ring1][C@H1][Ring1][S][C][Branch1][Ring1][O][C][=O][=O]", "SPLASH": "splash10-00lr-0900000000-9d8c83f40f6c1c6d697e"}, "peaks": [[106.065147, 0.032604], [107.072708, 0.034668], [108.080582, 0.026439], [118.064941, 0.032713], [120.080589, 0.169164], [120.087646, 0.031414], [121.088173, 0.054307], [122.096375, 0.058286], [136.075943, 0.032735], [138.091095, 0.025176], [143.073059, 0.032062], [144.080734, 0.241278], [144.088364, 0.041088], [148.075302, 0.05068], [150.09079, 0.028065], [151.062576, 0.087806], [158.096451, 0.038693], [164.070389, 0.136189], [164.078384, 0.029605], [165.078369, 0.488066], [165.086395, 0.085463], [166.049866, 0.039603], [166.085999, 0.278735], [166.094482, 0.045321], [170.096054, 0.028863], [178.086197, 0.494349], [178.094543, 0.078001], [180.065247, 0.049563], [180.101852, 1.0], [180.110184, 0.179351], [180.127579, 0.054925], [181.072891, 0.077505], [181.087814, 0.032891], [186.091141, 0.045157], [194.096329, 0.033381], [196.096848, 0.160474], [196.105881, 0.038568]], "ms2_explained_intensity": 0.8765}, {"metadata": {"COMPOUND_NAME": "16-epiperivine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.170000", "EXACTMASS": "338.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN[C@@H]2CC(C3=CC=CC=C3N4)=C4C(C[C@@H]/1[C@H]2C(OC)=O)=O", "INCHI": "InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16+,18+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474579", "EXTRACTSCAN": "20", "SCANS": "20", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "20", "FORMULA": "C20H22N2O3", "INCHIAUX": "NKTORRNHKYVXSU-BCVQMBCHSA-N", "SELFIES": "[C][/C][=C][C][N][C@@H1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][C][C][Branch1][=C][C][C@@H1][-/Ring1][P][C@H1][Ring1][#C][C][Branch1][Ring1][O][C][=O][=O]", "SPLASH": "splash10-0fsi-0910000000-c72e340198086830cbc1"}, "peaks": [[103.054764, 0.107877], [104.049774, 0.11727], [105.069168, 0.164106], [106.064873, 0.44059], [106.071068, 0.116199], [107.048988, 0.067811], [107.073593, 0.108863], [108.080688, 0.113695], [115.054062, 0.174836], [117.057655, 0.090594], [117.069572, 0.113983], [118.064049, 0.058022], [119.085564, 0.057201], [120.081879, 0.10324], [122.059265, 0.178886], [124.075294, 0.16059], [127.055244, 0.061613], [128.048996, 0.06524], [128.062149, 0.066247], [129.071167, 0.149741], [130.065338, 1.0], [130.07254, 0.209614], [130.082733, 0.047597], [132.079559, 0.116777], [134.060349, 0.051703], [134.097275, 0.057645], [136.076218, 0.050244], [142.06456, 0.061506], [143.073029, 0.11975], [144.0811, 0.142222], [148.076691, 0.108486], [151.062622, 0.705298], [151.07103, 0.090118], [154.064148, 0.147756], [156.080978, 0.152885], [156.086349, 0.054978], [162.092026, 0.057485], [164.070709, 0.208898], [166.066452, 0.097186], [166.086411, 0.715217], [166.097031, 0.129669], [166.107605, 0.048827], [167.072937, 0.148689], [168.080688, 0.081395], [170.06073, 0.094179], [179.08551, 0.068727], [180.082047, 0.185283], [184.076401, 0.056031], [193.088928, 0.098475], [204.080139, 0.095894], [205.086899, 0.102484], [206.097412, 0.080239], [207.067535, 0.048524], [207.101822, 0.055536], [208.113892, 0.053834], [217.087646, 0.090497], [218.096497, 0.051431], [219.102615, 0.053045], [220.075516, 0.052017], [220.112457, 0.049871], [232.100998, 0.04965], [233.081711, 0.054259], [248.107285, 0.050262]], "ms2_explained_intensity": 0.9251}, {"metadata": {"COMPOUND_NAME": "16-epivobasine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(C)[C@@H]2CC(C3=CC=CC=C3N4)=C4C(C[C@@H]/1[C@H]2C(OC)=O)=O", "INCHI": "InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474580", "EXTRACTSCAN": "21", "SCANS": "21", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "21", "FORMULA": "C21H24N2O3", "INCHIAUX": "TYPMTMPLTVSOBU-ZIVQDLDVSA-N", "SELFIES": "[C][/C][=C][C][N][Branch1][C][C][C@@H1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][C][C][Branch1][#C][C][C@@H1][-/Ring2][Ring1][C][C@H1][Ring1][#C][C][Branch1][Ring1][O][C][=O][=O]", "SPLASH": "splash10-001i-0910000000-ab7f704a40a071d5742c"}, "peaks": [[105.069145, 0.034046], [106.065231, 0.034592], [107.0728, 0.05431], [108.08017, 0.033692], [115.053452, 0.027533], [117.056473, 0.02972], [118.064369, 0.026698], [120.080673, 0.12977], [120.08857, 0.02491], [121.088379, 0.043923], [122.09639, 0.224029], [122.103127, 0.049228], [129.069794, 0.032952], [130.065186, 0.348364], [130.072647, 0.070225], [136.075516, 0.045416], [138.0914, 0.046864], [144.080933, 0.073464], [148.07576, 0.04545], [151.062347, 0.03802], [154.064835, 0.138313], [154.073364, 0.029292], [155.073151, 0.034195], [156.080536, 0.051072], [162.090714, 0.030263], [164.071045, 0.042604], [165.078278, 0.45533], [165.08699, 0.091686], [165.102875, 0.025027], [166.064758, 0.05912], [166.085892, 0.278691], [166.095169, 0.027184], [167.072708, 0.124952], [170.059479, 0.034309], [172.074921, 0.068231], [178.085617, 0.338176], [178.093674, 0.041488], [180.10173, 1.0], [180.110748, 0.18323], [180.133011, 0.04509], [181.087723, 0.066305], [183.068359, 0.038631], [184.075287, 0.046567], [191.073151, 0.026474], [192.080002, 0.04128], [193.088654, 0.057835], [194.096268, 0.080271], [204.080505, 0.077474], [205.088669, 0.072389], [206.096237, 0.097263], [207.104416, 0.13149], [207.112839, 0.029684], [219.103882, 0.026956], [220.111465, 0.075886], [222.12764, 0.051291], [233.083145, 0.04482]], "ms2_explained_intensity": 0.92}, {"metadata": {"COMPOUND_NAME": "18,19-dihydrousambarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "453.301000", "EXACTMASS": "452.294", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12C[C@@](C[C@]3([H])N(C)CCC4=C3NC5=C4C=CC=C5)([H])[C@@H](CC)CN1CCC6=C2NC7=C6C=CC=C7", "INCHI": "InChI=1S/C30H36N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h4-11,19-20,27-28,31-32H,3,12-18H2,1-2H3/t19-,20-,27-,28-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474581", "EXTRACTSCAN": "22", "SCANS": "22", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "22", "FORMULA": "C30H36N4", "INCHIAUX": "QMPMOSMXZGIBBR-DXBSEXLMSA-N", "SELFIES": "[H][C@@][C][C@@][Branch2][Ring1][O][C][C@][Branch1][C][H][N][Branch1][C][C][C][C][C][=C][Ring1][Branch2][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][H][C@@H1][Branch1][Ring1][C][C][C][N][Ring2][Ring1][=Branch2][C][C][C][=C][Ring2][Ring1][=N][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0006-0930100000-7397e94616503b5c87af"}, "peaks": [[106.06546, 0.027311], [108.081108, 0.035015], [110.096565, 0.076809], [115.054176, 0.042485], [117.067467, 0.079614], [118.067406, 0.02955], [122.095985, 0.026101], [124.111511, 0.03684], [127.053925, 0.045783], [128.059158, 0.057526], [129.069794, 0.069058], [130.065994, 0.132878], [131.07225, 0.040158], [132.080856, 0.028999], [134.097351, 0.029246], [136.111572, 0.045014], [143.073959, 0.152381], [144.080872, 1.0], [144.186798, 0.037887], [145.084061, 0.192391], [154.065109, 0.042754], [155.072662, 0.046872], [156.080338, 0.137174], [157.085236, 0.049234], [158.096497, 0.194878], [159.099487, 0.044088], [167.072922, 0.050376], [168.080444, 0.100834], [169.082184, 0.059802], [170.09584, 0.107496], [171.096725, 0.04366], [180.080841, 0.059176], [181.085297, 0.04422], [182.092056, 0.086534], [183.094269, 0.04891], [184.106613, 0.026964], [194.095581, 0.048167], [195.099136, 0.041167], [196.10881, 0.043437], [197.110001, 0.040281], [206.093338, 0.040687], [207.096024, 0.048872], [208.108047, 0.055606], [209.110046, 0.043403], [210.125473, 0.031301], [221.109253, 0.084911], [222.116638, 0.044233], [223.123108, 0.037632], [224.143204, 0.082849], [225.140991, 0.074457], [235.123795, 0.054619], [236.139526, 0.071082], [237.141418, 0.049341], [238.155975, 0.032903], [249.13858, 0.051797], [250.148865, 0.031154], [251.153961, 0.056081], [252.158798, 0.031479], [253.169174, 0.078729], [265.169281, 0.097494], [266.173126, 0.041838], [267.184875, 0.088598], [268.187927, 0.039395], [279.185791, 0.078179], [280.189697, 0.032151], [410.259155, 0.187548], [411.26181, 0.142931], [422.258667, 0.143676], [423.262482, 0.115033], [453.30191, 0.032445], [454.303009, 0.032029]], "ms2_explained_intensity": 0.6674}, {"metadata": {"COMPOUND_NAME": "18-hydroxyisosungucine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "651.333000", "EXACTMASS": "650.326", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C([C@@]2([H])C[C@]34C5=CC=CC=C5N(C(C=C6)=O)[C@@]3([H])[C@]6([H])[C@H]7C[C@@H]4N2C/C7=C/C)C=C([C@H](/C(C8)=C\\CO)C[C@@H]9N8CC%10)[C@@]%11([H])[C@]9%10C%12=CC=CC=C%12N%111", "INCHI": "InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-13,17,25-27,29,34-36,38-39,47H,14-16,18-22H2,1H3/b23-2-,24-13-/t25-,26-,27-,29?,34+,35-,36-,38-,39-,41+,42+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474582", "EXTRACTSCAN": "23", "SCANS": "23", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "23", "FORMULA": "C42H42N4O3", "INCHIAUX": "AJUAZNUVBAVUAY-INLXSERXSA-N", "SELFIES": "[O][=C][C][Branch2][Branch1][Ring2][C@@][Branch1][C][H][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][C][=C][=O][C@@][Ring1][=N][Branch1][C][H][C@][Ring1][Branch1][Branch1][C][H][C@H1][C][C@@H1][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1][C][/C][Ring1][=Branch1][=C][/C][C][=C][Branch2][Ring1][C][C@H1][Branch1][Branch2][/C][Branch1][C][C][=C][\\C][O][C][C@@H1][N][Ring1][#Branch1][C][C][C@@][Branch1][C][H][C@][Ring1][#Branch1][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][Branch1][Ring2]", "SPLASH": "splash10-0udi-0020019000-58af5e5a3fa41e84a9fd"}, "peaks": [[108.080696, 0.056145], [144.080582, 0.025203], [220.080551, 0.069323], [221.084274, 0.042196], [222.093521, 0.041589], [232.108749, 0.033047], [234.094742, 0.033448], [236.109283, 0.025152], [274.12323, 0.091658], [275.126129, 0.069528], [317.164856, 0.036797], [318.168152, 0.03302], [514.249023, 0.046302], [515.253052, 0.120371], [516.256531, 0.024887], [651.336121, 0.089605], [652.337219, 1.0], [653.341309, 0.269823]], "ms2_explained_intensity": 0.3064}, {"metadata": {"COMPOUND_NAME": "19,20-dehydroervatamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN(C1)C/C([C@]([C@]1(C(OC)=O)C2)([H])CC(C3=C2C4=CC=CC=C4N3)=O)=C\\C", "INCHI": "InChI=1S/C21H24N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h4-8,16,22H,9-12H2,1-3H3/b13-4+/t16-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474583", "EXTRACTSCAN": "24", "SCANS": "27", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "27", "FORMULA": "C21H24N2O3", "INCHIAUX": "NFUNVPXUVUEVKF-CSUVEVHTSA-N", "SELFIES": "[C][N][Branch1][C][C][C][/C][Branch2][Ring2][#Branch1][C@][Branch1][=N][C@][Ring1][Branch1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C][C][Branch1][S][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][=O][=C][\\C]", "SPLASH": "splash10-00e9-0910000000-0528e7852c42a3d64f2b"}, "peaks": [[103.04969, 0.109307], [106.060616, 0.027507], [107.068497, 0.20872], [110.090614, 0.032012], [115.049553, 0.02844], [117.059662, 0.030329], [120.07608, 0.287872], [121.083336, 0.043568], [122.091705, 0.324817], [127.049217, 0.073655], [128.047836, 0.08], [129.063293, 0.039193], [130.060333, 1.0], [130.161911, 0.042979], [134.091583, 0.115852], [135.098984, 0.05136], [138.086456, 0.331583], [143.06842, 0.030797], [144.038651, 0.049039], [144.074768, 0.112827], [154.06041, 0.132231], [155.067947, 0.117454], [156.075195, 0.052732], [158.055969, 0.032568], [165.068863, 0.033496], [167.068237, 0.114442], [168.075394, 0.047506], [172.070724, 0.976153], [172.186432, 0.053562], [180.078247, 0.098737], [180.09581, 0.053915], [182.111755, 0.032379], [191.068405, 0.044873], [192.075745, 0.073683], [193.083588, 0.103656], [194.090958, 0.037545], [204.075974, 0.07341], [205.083115, 0.038649], [206.090912, 0.06378], [207.097336, 0.028489], [208.106247, 0.075147], [217.083389, 0.033056], [220.084137, 0.030274], [222.120422, 0.027502], [249.13147, 0.028394], [251.149261, 0.121645], [279.143707, 0.028425], [293.160095, 0.085648], [353.181061, 0.05966]], "ms2_explained_intensity": 0.1085}, {"metadata": {"COMPOUND_NAME": "19,20-epoxynovacine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "441.202000", "EXACTMASS": "440.195", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@@](OC[C@@H]2[C@]3(O2)CN(C)CC4)([H])[C@@]([C@@]3([H])CC5=O)([H])[C@@]6([H])[C@]54C7=CC(OC)=C(OC)C=C7N61", "INCHI": "InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3/t13-,17+,19-,21+,22+,23-,24+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474585", "EXTRACTSCAN": "26", "SCANS": "29", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "29", "FORMULA": "C24H28N2O6", "INCHIAUX": "RYJBYRAOLAWKPE-BWFDLDMASA-N", "SELFIES": "[O][=C][C][C@@][Branch1][P][O][C][C@@H1][C@][Branch1][Ring2][O][Ring1][Ring1][C][N][Branch1][C][C][C][C][Branch1][C][H][C@@][Branch1][#Branch2][C@@][Ring1][#Branch2][Branch1][C][H][C][C][=O][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][=Branch1][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][Ring1][=C][Ring2][Ring2][Ring1]", "SPLASH": "splash10-0006-0140900000-b6c15321be6f840183fb"}, "peaks": [[100.076599, 0.041816], [108.079254, 0.026824], [110.060013, 0.034785], [170.06488, 0.029031], [184.075424, 0.024937], [196.074921, 0.035691], [197.083176, 0.029145], [198.057739, 0.042336], [210.087936, 0.04494], [213.078232, 0.067915], [216.094543, 0.024702], [220.079453, 0.029181], [224.069382, 0.025638], [227.096893, 0.0274], [229.075348, 0.028683], [230.074753, 0.033419], [236.075958, 0.042835], [237.073944, 0.027811], [238.088181, 0.033954], [240.098129, 0.026201], [244.096146, 0.066367], [250.082657, 0.044289], [252.076096, 0.054103], [262.080933, 0.027003], [264.065979, 0.029377], [265.082458, 0.02692], [280.097931, 0.03775], [281.09024, 0.040978], [282.101318, 0.031054], [294.106964, 0.025432], [296.084106, 0.036506], [296.096497, 0.074459], [297.093536, 0.050686], [441.201843, 1.0], [441.380707, 0.052303], [441.446289, 0.026745], [442.205994, 0.678778], [443.207092, 0.07592]], "ms2_explained_intensity": 0.336}, {"metadata": {"COMPOUND_NAME": "19,20-Dihydro-gelsemine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "325.190000", "EXACTMASS": "324.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]12C3CC4[C@]5(C1[C@@H](C3CO4)C(N2)C)C6=CC=CC=C6NC5=O", "INCHI": "InChI=1S/C20H24N2O2/c1-3-19-13-8-15-20(12-6-4-5-7-14(12)21-18(20)23)17(19)16(10(2)22-19)11(13)9-24-15/h4-7,10-11,13,15-17,22H,3,8-9H2,1-2H3,(H,21,23)/t10?,11?,13?,15?,16-,17?,19+,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474586", "EXTRACTSCAN": "27", "SCANS": "24", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "24", "FORMULA": "C20H24N2O2", "INCHIAUX": "GYEMMOVQTXDCHG-PENSKQICSA-N", "SELFIES": "[C][C][C@][C][C][C][C@][Branch2][Ring1][Branch1][C][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][Ring1][#Branch1][C][O][Ring1][#Branch1][C][Branch1][Ring2][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O]", "SPLASH": "splash10-0a7j-0920000000-8a302749aff8c818fdcc"}, "peaks": [[103.054382, 0.052569], [104.049469, 0.061537], [105.069786, 0.499097], [105.076706, 0.059757], [106.065338, 0.074435], [107.071831, 0.032176], [107.085304, 0.089648], [108.080864, 0.14312], [109.089485, 0.061175], [110.096588, 0.038503], [111.104218, 0.047595], [115.053665, 0.061721], [117.06942, 0.074305], [118.065414, 0.025094], [119.0728, 0.028786], [119.085533, 0.179587], [119.093399, 0.03561], [120.08065, 0.06016], [121.088638, 0.055677], [122.096306, 0.13887], [124.111282, 0.026141], [128.049606, 0.079212], [128.062668, 0.041115], [129.070343, 0.046682], [130.065231, 0.33995], [130.07309, 0.042708], [131.085358, 0.045179], [132.044296, 0.50089], [132.052719, 0.077854], [132.08075, 0.05616], [133.063797, 0.03436], [133.101044, 0.19674], [133.10791, 0.036617], [134.060654, 0.074278], [134.096756, 0.07014], [135.104019, 0.031885], [136.112244, 0.157401], [136.121323, 0.032973], [143.08606, 0.038779], [144.080032, 0.06309], [146.059875, 0.218039], [146.069916, 0.040262], [148.112015, 0.056903], [149.119156, 0.041313], [150.126968, 0.079465], [151.054092, 0.074426], [152.062927, 0.025048], [153.069778, 0.041189], [154.065948, 0.048847], [155.073395, 0.02696], [156.080582, 0.055299], [158.05983, 0.335369], [158.068924, 0.033836], [159.070358, 0.031398], [161.096207, 0.050115], [164.143921, 0.028002], [165.069763, 0.038113], [166.06575, 0.122135], [166.07457, 0.035624], [167.072281, 0.040467], [168.080551, 0.054266], [169.088791, 0.02777], [170.060608, 0.025688], [170.09729, 0.049968], [172.07547, 0.092451], [178.064911, 0.766819], [178.073898, 0.306343], [178.085022, 0.031737], [178.09491, 0.035964], [178.122559, 0.088294], [179.08577, 0.028548], [180.091492, 0.029352], [183.067719, 0.153139], [183.076065, 0.026163], [184.07547, 0.20809], [184.084412, 0.03745], [186.09108, 0.031867], [190.066025, 0.037108], [191.071915, 0.104216], [192.081039, 0.095427], [193.086868, 0.037424], [194.096573, 0.035409], [195.068359, 0.026774], [196.075577, 1.0], [196.084564, 0.173519], [196.105072, 0.05511], [198.091141, 0.101753], [204.080139, 0.072564], [205.087845, 0.043801], [206.097641, 0.059323], [208.075684, 0.081563], [209.083557, 0.381312], [209.094147, 0.056954], [211.097504, 0.036787], [212.10704, 0.601338], [212.117599, 0.101898], [212.131668, 0.026165], [212.142288, 0.03378], [216.081161, 0.029156], [218.095779, 0.047917], [220.075256, 0.036402], [220.111786, 0.319709], [220.122375, 0.058192], [222.090958, 0.127898], [231.104614, 0.035735], [234.091354, 0.079349], [236.106216, 0.066542], [238.122528, 0.350756], [238.132126, 0.073101], [238.159332, 0.027146], [240.138596, 0.030186], [242.096283, 0.028673], [325.191101, 0.308585], [325.203613, 0.060151]], "ms2_explained_intensity": 0.9052}, {"metadata": {"COMPOUND_NAME": "19-acetyltabersonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "395.193000", "EXACTMASS": "394.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@]([C@H](OC(C)=O)C)(C1)C=CCN5CC4)[H])OC", "INCHI": "InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/t14-,21+,22+,23+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474587", "EXTRACTSCAN": "28", "SCANS": "25", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "25", "FORMULA": "C23H26N2O4", "INCHIAUX": "YBXUUELSZBVEKX-HZTRNQAASA-N", "SELFIES": "[O][=C][Branch2][Branch1][Ring1][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch1][C@@][Branch2][Ring1][=C][C@][Branch1][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Branch1][C][Ring2][Ring1][Ring1][C][=C][C][N][Ring1][=N][C][C][Ring1][S][H][O][C]", "SPLASH": "splash10-014i-0920000000-8ea1b335b4a34cc744b2"}, "peaks": [[105.069557, 0.066846], [106.063087, 0.076095], [118.064178, 0.025958], [120.078316, 0.055759], [129.070007, 0.09711], [130.062836, 0.123084], [132.080338, 0.039757], [134.093155, 0.09868], [141.069183, 0.032911], [142.065964, 0.030551], [143.075928, 0.025329], [144.08075, 0.106424], [145.078934, 0.026456], [154.066116, 0.076232], [155.071991, 0.059186], [156.080704, 0.203394], [167.07074, 1.0], [168.195206, 0.026978], [169.083786, 0.085081], [170.094757, 0.198655], [183.06691, 0.032438], [196.073929, 0.097205], [206.095047, 0.026581], [208.09935, 0.030715], [218.093185, 0.042011], [219.095612, 0.0653], [220.111664, 0.028737], [228.096481, 0.049267], [231.092865, 0.025386], [232.098785, 0.033647], [233.10733, 0.055859], [234.127304, 0.091376], [245.109711, 0.028135], [246.120605, 0.04514], [247.122681, 0.052567], [248.136459, 0.05537], [259.122131, 0.049692], [273.133118, 0.062597], [275.147766, 0.07105], [303.149902, 0.035668]], "ms2_explained_intensity": 0.8507}, {"metadata": {"COMPOUND_NAME": "19-hydroxytabersonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.184000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@]([C@H](O)C)(C1)C=CCN5CC4)[H])OC", "INCHI": "InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13-,19+,20+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474588", "EXTRACTSCAN": "29", "SCANS": "26", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "26", "FORMULA": "C21H24N2O3", "INCHIAUX": "XDGRXQNYJMQLPU-VLCNGCBASA-N", "SELFIES": "[O][=C][Branch2][Ring2][=N][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch1][C@@][Branch2][Ring1][Branch2][C@][Branch1][=Branch1][C@H1][Branch1][C][O][C][Branch1][Ring2][C][Ring1][S][C][=C][C][N][Ring1][#Branch2][C][C][Ring1][=N][H][O][C]", "SPLASH": "splash10-014i-0930000000-bebb68ca5d1c84e0fcba"}, "peaks": [[105.063797, 0.055639], [106.058876, 0.058487], [108.074165, 0.223825], [115.045891, 0.085468], [117.062904, 0.043289], [118.059509, 0.053469], [120.0746, 0.050895], [128.051102, 0.066742], [129.062927, 0.141009], [130.057343, 0.276514], [132.075241, 0.061105], [134.087097, 0.052338], [141.059479, 0.070199], [142.058853, 0.057371], [143.069717, 0.082276], [144.07254, 0.585271], [150.08287, 0.024914], [154.057877, 0.173186], [155.064392, 0.111711], [156.073135, 0.299089], [158.088287, 0.0399], [160.065292, 0.03497], [166.057312, 0.027706], [167.063782, 0.320943], [168.072922, 1.0], [168.187592, 0.037673], [170.085953, 0.237269], [171.083374, 0.097138], [180.072769, 0.080335], [181.076202, 0.066088], [182.080261, 0.060056], [183.080322, 0.039355], [184.074234, 0.039456], [191.063538, 0.046972], [192.071671, 0.053194], [193.078293, 0.098078], [194.085999, 0.073093], [195.075485, 0.035753], [196.067261, 0.10559], [204.072769, 0.179529], [206.085526, 0.09833], [207.093369, 0.066791], [208.100235, 0.079585], [217.077652, 0.097519], [218.087067, 0.11144], [219.090652, 0.104172], [220.102341, 0.184843], [221.100555, 0.07251], [222.115463, 0.065171], [230.085571, 0.042984], [231.090576, 0.056549], [232.100067, 0.13714], [233.102707, 0.088589], [234.111176, 0.09395], [244.095352, 0.03814], [245.099838, 0.052546], [246.111084, 0.048943], [247.113022, 0.119982], [248.125015, 0.119181], [249.124741, 0.059619], [252.090042, 0.040098], [260.112732, 0.026471], [275.108063, 0.13956], [277.120117, 0.047391], [305.113312, 0.077137], [321.144348, 0.056786]], "ms2_explained_intensity": 0.2422}, {"metadata": {"COMPOUND_NAME": "2,7-dihydroxyapogeissoschizine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.181000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@]2([H])C[C@@]3([H])[C@@]4(O)N(C=C2C(OC)=O)C5=CC=CC=C5[C@@]4(O)CCN3C\\1", "INCHI": "InChI=1S/C21H24N2O4/c1-3-13-11-22-9-8-20(25)16-6-4-5-7-17(16)23-12-15(19(24)27-2)14(13)10-18(22)21(20,23)26/h3-7,12,14,18,25-26H,8-11H2,1-2H3/b13-3-/t14-,18-,20-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474589", "EXTRACTSCAN": "30", "SCANS": "32", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "32", "FORMULA": "C21H24N2O4", "INCHIAUX": "ABALGCGSAUWIRD-AQENENKKSA-N", "SELFIES": "[C][/C][=C][C@][Branch1][C][H][C][C@@][Branch1][C][H][C@@][Branch1][C][O][N][Branch1][O][C][=C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][S][Branch1][C][O][C][C][N][Ring2][Ring1][=Branch1][C][-\\Ring2][Ring1][O]", "SPLASH": "splash10-0gi0-0982000000-18d9054143251935b68d"}, "peaks": [[102.037888, 0.030795], [103.054451, 0.178105], [104.052422, 0.085787], [105.034569, 0.032516], [105.069794, 0.1504], [106.065872, 0.292218], [107.075348, 0.07436], [108.081017, 0.145771], [110.096519, 0.033326], [115.054962, 0.314344], [116.053207, 0.224738], [117.061195, 0.343274], [118.065033, 0.264943], [119.070694, 0.062017], [120.045235, 0.243544], [120.078773, 0.236402], [121.086952, 0.104247], [122.095505, 0.049671], [127.05439, 0.07348], [128.055252, 0.140105], [129.067856, 0.091011], [130.06543, 0.677775], [130.165512, 0.034527], [131.072525, 0.172352], [132.044998, 0.155514], [132.078552, 0.262014], [133.075104, 0.052109], [134.06041, 0.043941], [134.093689, 0.059206], [135.070969, 0.049431], [136.041168, 0.040258], [139.054611, 0.032963], [140.051788, 0.056978], [141.062073, 0.029658], [142.064941, 0.145909], [143.072632, 0.119132], [144.04425, 0.210911], [144.07814, 0.319004], [145.053665, 0.031621], [145.071976, 0.037187], [146.060776, 0.227665], [146.077789, 0.027152], [146.091904, 0.145973], [147.065262, 0.03211], [147.095047, 0.026565], [148.074005, 0.025064], [150.091217, 0.047743], [152.058975, 0.047071], [153.062698, 0.041109], [154.065201, 0.164358], [155.07077, 0.076023], [156.080063, 0.109709], [157.084137, 0.075477], [158.063095, 0.28675], [159.069138, 0.068911], [160.076752, 0.354567], [161.080368, 0.065065], [165.069168, 0.060077], [166.067322, 0.09664], [167.073318, 0.24182], [168.078537, 0.136264], [169.077591, 0.132383], [170.06897, 0.103012], [171.092758, 0.036699], [172.089661, 0.033287], [172.104492, 0.099566], [173.0755, 0.030727], [174.087067, 0.052891], [176.072433, 0.068839], [178.070053, 0.063879], [179.073364, 0.087412], [180.080414, 0.247265], [181.083389, 0.128522], [182.073929, 0.134522], [183.073593, 0.149649], [184.076736, 0.201603], [185.075821, 0.135011], [186.086594, 0.051946], [187.087189, 0.058074], [190.067337, 0.026343], [190.08493, 0.029243], [191.074219, 0.135584], [192.079437, 0.17863], [193.087311, 0.179807], [194.092102, 0.178453], [195.081909, 0.083855], [196.076904, 0.128144], [197.080338, 0.052968], [198.083786, 0.034327], [199.086914, 0.026129], [200.070129, 0.027924], [202.071014, 0.026577], [203.075439, 0.040031], [204.082016, 0.320134], [205.085449, 0.197785], [206.094559, 0.240044], [206.112366, 0.076711], [207.095245, 0.158647], [207.110641, 0.030949], [208.081696, 0.067499], [208.095749, 0.12892], [209.080017, 0.025703], [209.091125, 0.062955], [209.101791, 0.026398], [210.088516, 0.130245], [211.086914, 0.071468], [212.07486, 0.062851], [216.082153, 0.051551], [217.087982, 0.172739], [218.09491, 0.255969], [219.095871, 0.233977], [220.086533, 0.055715], [220.098663, 0.208903], [221.089279, 0.071563], [221.101227, 0.107958], [222.092087, 0.52004], [222.220749, 0.028557], [223.0961, 0.175134], [224.103149, 0.042288], [225.077545, 0.04887], [226.084198, 0.032918], [227.060135, 0.079682], [228.07579, 0.067681], [229.089111, 0.039312], [230.095856, 0.148025], [231.099579, 0.130112], [232.101013, 0.126096], [232.121399, 0.038127], [233.095627, 0.136835], [234.098434, 0.147443], [234.117386, 0.044197], [235.093384, 0.29071], [236.102097, 0.168462], [237.090759, 0.063063], [237.102036, 0.112705], [238.095551, 0.09962], [239.092834, 0.057254], [240.070831, 0.127477], [241.077347, 0.061012], [241.086945, 0.033537], [242.083252, 0.154975], [243.094055, 0.095313], [244.106766, 0.11664], [245.108948, 0.110118], [246.102783, 0.118602], [246.116318, 0.033764], [247.106567, 0.150975], [248.106644, 0.220457], [249.106964, 0.070337], [249.124252, 0.06287], [250.092209, 0.052789], [250.103653, 0.033752], [250.114746, 0.025384], [251.093216, 0.041922], [251.112564, 0.032643], [252.102814, 0.081599], [253.091965, 0.040848], [254.085358, 0.086986], [255.093079, 0.041669], [256.102631, 0.043542], [257.106079, 0.076459], [258.103516, 0.069475], [259.117981, 0.100258], [260.1138, 0.103187], [261.106628, 0.079545], [262.116974, 0.134218], [263.108582, 0.141175], [264.1091, 0.126999], [265.115204, 0.05387], [265.133057, 0.393372], [266.114716, 0.038407], [266.13092, 0.117597], [267.105774, 0.025242], [268.099335, 0.104584], [269.095612, 0.084222], [270.102661, 0.041521], [273.134705, 0.09785], [274.129944, 0.082146], [275.133392, 0.044033], [275.146027, 0.056536], [276.109131, 0.133204], [277.120728, 0.061691], [278.102142, 0.050776], [279.114929, 0.064847], [280.098846, 0.04158], [280.114471, 0.121564], [281.114563, 0.053725], [282.113281, 0.180311], [283.117523, 0.058139], [284.126801, 0.054262], [286.106781, 0.028872], [290.118286, 0.077751], [291.145599, 0.129044], [292.146362, 0.076437], [293.128021, 0.065365], [294.13147, 0.076652], [295.119843, 0.076305], [296.12677, 0.086383], [297.129242, 0.059821], [301.133789, 0.088239], [302.130676, 0.068535], [303.117126, 0.026447], [304.129211, 0.030204], [305.138123, 0.026381], [306.139862, 0.033278], [307.142273, 0.031559], [308.129059, 0.067624], [309.142181, 0.033242], [319.143158, 0.192713], [320.146545, 0.071313], [322.143219, 0.132919], [323.145142, 0.097171], [324.141785, 0.026583], [333.159729, 0.096739], [334.14801, 0.119389], [335.148926, 0.031216], [337.153503, 0.045059], [351.170746, 0.574387], [352.173859, 0.219337], [369.18103, 1.0], [369.347198, 0.033991], [370.183563, 0.378359]], "ms2_explained_intensity": 0.7083}, {"metadata": {"COMPOUND_NAME": "20'-episerpentinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "685.338000", "EXACTMASS": "685.338", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@]([C@@H](C(OC)=O)CC2=C[N+]3=C(C[C@@](C(C(OC)=O)=CO[C@H]4C)([H])[C@@]4([H])C3)C5=C2C(C=CC=C6)=C6N5)([H])C[C@@](N1CC7)([H])C8=C7C9=CC=CC=C9N8", "INCHI": "InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5-/t23-,29-,30-,31-,32-,36-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474590", "EXTRACTSCAN": "31", "SCANS": "31", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "31", "FORMULA": "C42H45N4O5+", "INCHIAUX": "QWAUBSSAJRGKPX-ZGDAPFEZSA-O", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@][Branch2][Branch1][P][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C][=C][N+1][=C][Branch2][Ring1][=C][C][C@@][Branch1][=C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][C@H1][C][Branch1][C][H][C@@][Ring1][Ring2][Branch1][C][H][C][Ring1][P][C][=C][Ring2][Ring1][Branch1][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][Branch1][C][H][C][C@@][Branch1][#Branch1][N][Ring2][Ring2][Branch2][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-004r-0189102000-d7d1a68613e4ec4841f0"}, "peaks": [[108.079758, 0.024992], [144.080765, 0.09529], [168.080597, 0.024768], [170.095963, 0.040764], [171.09317, 0.033008], [198.127502, 0.033039], [206.084702, 0.034915], [207.091782, 0.029872], [208.101364, 0.036918], [218.085449, 0.03505], [219.092422, 0.054918], [221.1073, 0.038673], [231.092621, 0.041614], [232.098465, 0.057196], [233.107117, 0.089535], [243.092926, 0.045212], [245.10817, 0.03513], [246.082581, 0.054177], [247.094635, 0.056857], [249.138107, 0.054788], [251.154358, 0.091865], [259.09201, 0.069522], [260.09552, 0.036448], [261.10321, 0.163988], [275.082489, 0.048193], [287.083038, 0.127835], [289.097748, 0.378792], [290.103119, 0.058099], [291.112671, 0.027961], [303.113129, 0.110189], [315.14447, 0.035331], [317.096771, 0.027691], [321.123688, 0.027569], [343.144287, 0.108066], [347.104614, 0.089406], [347.168945, 0.024888], [348.144897, 0.033008], [349.12149, 0.04671], [361.12027, 0.027735], [362.162598, 0.059101], [375.170197, 1.0], [376.175964, 0.159571], [403.163116, 0.045589], [419.159302, 0.051368], [433.174866, 0.142274], [434.180054, 0.028463], [435.191803, 0.095286], [653.310303, 0.063276], [685.337585, 0.315563], [686.343018, 0.057205]]}, {"metadata": {"COMPOUND_NAME": "20-epiervatamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.203000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1CN(C)C[C@]2(C(OC)=O)[C@H]1CC(C3=C(C4=CC=CC=C4N3)C2)=O", "INCHI": "InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474591", "EXTRACTSCAN": "32", "SCANS": "30", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "30", "FORMULA": "C21H26N2O3", "INCHIAUX": "METLQVFFFUYXNT-PCMMCCAGSA-N", "SELFIES": "[C][C][C@H1][C][N][Branch1][C][C][C][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@H1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Ring2][Ring1][C][=O]", "SPLASH": "splash10-0089-0900000000-d6961659bdc7eb6bc58c"}, "peaks": [[103.054161, 0.028845], [107.072945, 0.047502], [107.08548, 0.033988], [108.080795, 0.050651], [109.088707, 0.032948], [110.060043, 0.055743], [111.067772, 0.033434], [122.096558, 0.344359], [122.103905, 0.034842], [124.112244, 0.63013], [124.119293, 0.05848], [124.13826, 0.026868], [128.061905, 0.03099], [129.069885, 0.180233], [129.077515, 0.024631], [130.065353, 1.0], [130.072769, 0.063542], [130.08139, 0.035707], [130.092056, 0.034868], [136.112259, 0.086751], [138.091324, 0.040021], [140.107132, 0.28647], [140.114532, 0.033651], [144.044418, 0.027129], [144.080826, 0.146232], [150.091446, 0.031644], [152.107071, 0.030124], [154.065186, 0.04531], [155.073013, 0.037041], [156.08078, 0.177958], [158.060059, 0.230934], [158.068405, 0.027207], [164.107025, 0.040505], [167.07309, 0.127824], [168.080902, 0.223218], [168.089462, 0.030134], [168.101837, 0.038565], [172.07576, 0.055821], [180.080734, 0.07248], [181.088669, 0.042122], [182.096436, 0.098286], [184.075592, 0.034298], [194.09639, 0.042091], [196.075714, 0.208967], [196.08493, 0.029421], [210.091293, 0.042778], [223.123016, 0.050647]], "ms2_explained_intensity": 0.9559}, {"metadata": {"COMPOUND_NAME": "3,4,5,6-tetradehydrogeissoschizol", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "293.165000", "EXACTMASS": "293.165", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\C(CCO)CC2=[N+]1C=CC3=C2NC4=CC=CC=C43", "INCHI": "InChI=1S/C19H20N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-7,9,14,22H,8,10-12H2,1H3/p+1/b13-2-", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474592", "EXTRACTSCAN": "33", "SCANS": "33", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "33", "FORMULA": "C19H21N2O+", "INCHIAUX": "ICJZOHPEKMAUGQ-SILLCRNTSA-O", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C][Branch1][Ring2][C][C][O][C][C][=N+1][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "SPLASH": "splash10-001i-0790000000-ea128c81237eb1d44a59"}, "peaks": [[111.080185, 0.107845], [115.053688, 0.107359], [127.053864, 0.223151], [128.05304, 0.109479], [129.057159, 0.040945], [130.064285, 0.025804], [140.049362, 0.05401], [153.057205, 0.039333], [154.065109, 0.64706], [154.175247, 0.033241], [155.070465, 0.168921], [167.064209, 0.02902], [168.068665, 0.03992], [179.064667, 0.039827], [180.070953, 0.024797], [181.076218, 0.766894], [182.083298, 1.0], [182.202179, 0.040678], [183.08876, 0.175972], [193.076324, 0.028627], [204.080185, 0.038209], [205.077362, 0.1265], [206.084106, 0.344316], [207.089127, 0.089622], [217.078583, 0.025796], [218.084366, 0.084568], [219.091583, 0.246126], [220.098099, 0.121319], [221.106201, 0.051419], [230.084, 0.112959], [231.091873, 0.311959], [232.099335, 0.457673], [233.107071, 0.770291], [234.112076, 0.189947], [243.092041, 0.0341], [245.107132, 0.119475], [246.113312, 0.056049], [247.123184, 0.370482], [248.128128, 0.132007], [249.137497, 0.060278], [259.122864, 0.037195], [260.129639, 0.02541], [263.150848, 0.030088], [264.127686, 0.048751], [275.154205, 0.032812], [293.164825, 0.368402], [294.168396, 0.08691]]}, {"metadata": {"COMPOUND_NAME": "3',4',5',6'-tetradehydrogeissospermine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "629.349000", "EXACTMASS": "629.349", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@]([C@](C(OC)=O)([H])[C@]2([H])OC[C@]3([H])[C@]4([H])N2C5=C(C=CC=C5)[C@]46[C@]7([H])C[C@@]3([H])[C@H](CC)CN7CC6)([H])CC8=[N+]1C=CC9=C8NC%10=C9C=CC=C%10", "INCHI": "InChI=1S/C40H44N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,34+,35-,37+,38+,40-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474593", "EXTRACTSCAN": "34", "SCANS": "34", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "34", "FORMULA": "C40H45N4O3+", "INCHIAUX": "NTYUVNILMFXXRA-SNDVQFAZSA-O", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@][Branch2][=Branch1][Ring1][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][H][C@][Branch1][C][H][O][C][C@][Branch1][C][H][C@][Branch1][C][H][N][Ring1][=Branch2][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][#Branch2][C@][Branch1][C][H][C][C@@][Ring1][S][Branch1][C][H][C@H1][Branch1][Ring1][C][C][C][N][Ring1][#Branch2][C][C][Ring1][=N][Branch1][C][H][C][C][=N+1][Ring2][Ring2][Branch2][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0bt9-0119001000-3a59b7da7410b0963ca8"}, "peaks": [[136.109238, 0.036779], [144.077774, 0.090229], [172.072449, 0.056681], [181.074081, 0.025144], [182.087692, 0.052947], [183.090118, 0.02689], [233.10173, 0.029964], [247.11792, 0.165256], [248.121964, 0.098072], [289.128021, 0.042301], [290.131409, 0.032238], [309.190491, 1.0], [310.194, 0.560525], [311.196625, 0.069475], [321.153717, 0.143748], [322.157654, 0.118338], [629.349121, 0.058152], [630.34259, 0.228758], [631.345154, 0.066357]]}, {"metadata": {"COMPOUND_NAME": "3',4',5',6'-tetradehydrolongicaudatine Y", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "567.312000", "EXACTMASS": "567.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@]3(CCN4C/5)C6=CC=CC=C6N1C=C([C@]7([H])/C(C[N+](C=CC8=C9NC%10=CC=CC=C8%10)=C9C7)=C\\C)[C@@H](O)[C@]2([H])[C@@](C5=C/C)([H])C[C@@]34[H]", "INCHI": "InChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/p+1/b22-3-,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474594", "EXTRACTSCAN": "35", "SCANS": "35", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "35", "FORMULA": "C38H39N4O+", "INCHIAUX": "INVOSXVUPRCXKV-JGGOXZBPSA-O", "SELFIES": "[H][C@][C@][Branch1][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][=C][Branch2][Ring2][Branch1][C@][Branch1][C][H][/C][Branch2][Ring1][O][C][N+1][Branch1][S][C][=C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C][=C][\\C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][=Branch1][Branch1][C][H][C@@][Branch1][#Branch1][C][/-Ring2][Ring2][Ring2][=C][/C][Branch1][C][H][C][C@@][Ring2][Ring2][=N][Ring2][Ring2][#Branch2][H]", "SPLASH": "splash10-014i-0495040000-48123b152d209bbc967f"}, "peaks": [[105.069717, 0.038334], [106.067268, 0.03869], [107.073952, 0.033553], [108.081238, 0.07007], [109.085098, 0.026654], [117.068535, 0.049178], [120.078125, 0.031745], [121.085358, 0.034873], [122.096588, 0.4613], [122.194496, 0.029158], [123.100716, 0.089146], [124.109726, 0.047116], [143.078079, 0.056966], [144.081573, 0.39269], [145.084946, 0.101001], [156.084137, 0.048311], [158.099472, 0.026333], [168.077957, 0.027405], [180.081757, 0.030347], [181.079605, 0.088131], [182.086288, 0.184487], [183.090271, 0.105307], [194.097092, 0.057251], [195.09758, 0.050802], [196.10762, 0.029256], [204.080673, 0.041089], [206.091339, 0.064961], [207.097656, 0.027152], [208.10907, 0.060673], [209.111435, 0.058899], [210.111847, 0.0336], [217.089722, 0.055967], [218.096817, 0.071952], [219.100464, 0.0678], [220.108551, 0.080401], [221.110168, 0.037864], [222.126144, 0.039987], [224.143677, 0.042027], [230.096359, 0.07198], [231.10257, 0.120763], [232.10759, 0.154832], [233.111832, 0.193684], [234.122971, 0.132191], [235.128052, 0.083356], [236.137878, 0.028368], [243.099304, 0.031842], [244.111115, 0.086676], [245.117294, 0.145827], [246.124496, 0.210437], [247.125702, 0.500593], [248.129395, 0.331455], [249.138474, 0.065147], [250.136978, 0.026165], [256.10556, 0.035615], [257.117401, 0.053472], [258.125427, 0.169784], [259.130859, 0.116697], [260.143372, 0.255832], [261.146606, 0.121075], [262.130829, 0.053188], [268.111603, 0.031272], [269.118439, 0.04789], [270.120819, 0.065475], [271.12561, 0.08375], [272.135712, 0.046959], [273.138153, 0.049727], [275.159698, 0.027053], [276.152832, 0.027117], [281.118073, 0.02847], [282.126862, 0.033348], [283.12973, 0.041774], [284.134583, 0.063513], [285.141876, 0.057879], [287.148865, 0.030896], [295.139099, 0.028683], [296.140533, 0.033755], [297.14389, 0.053015], [298.14624, 0.051055], [299.151947, 0.031594], [301.165253, 0.027477], [308.139008, 0.043095], [309.142761, 0.034518], [310.152039, 0.036268], [311.158752, 0.029703], [313.16922, 0.031876], [325.1763, 0.028124], [339.192291, 0.025446], [367.219025, 0.781198], [367.387421, 0.038802], [368.221741, 0.949791], [368.391846, 0.032607], [369.222717, 0.133302], [385.229065, 0.338651], [386.232971, 0.378653], [387.234375, 0.043957], [549.301147, 0.26922], [550.306702, 1.0], [551.311829, 0.200833], [567.314453, 0.136998], [568.316589, 0.623266], [568.520386, 0.03097], [569.320801, 0.128542]]}, {"metadata": {"COMPOUND_NAME": "3-epimeloscine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "293.165000", "EXACTMASS": "292.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@]12C[C@@]([C@@]3(CC4)[C@@]1([H])N4CC=C2)([H])C(NC5=C3C=CC=C5)=O", "INCHI": "InChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22)/t14-,17-,18-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474595", "EXTRACTSCAN": "36", "SCANS": "36", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "36", "FORMULA": "C19H20N2O", "INCHIAUX": "BEMFQIDPZLYEBJ-QZHFEQFPSA-N", "SELFIES": "[C][=C][C@][C][C@@][Branch2][Ring1][Ring2][C@@][Branch1][Ring1][C][C][C@@][Ring1][#Branch1][Branch1][C][H][N][Ring1][Ring2][C][C][=C][Ring1][N][Branch1][C][H][C][Branch1][N][N][C][=C][Ring1][=C][C][=C][C][=C][Ring1][=Branch1][=O]", "SPLASH": "splash10-001i-0930000000-d97a027f1fe083bba18d"}, "peaks": [[101.039268, 0.073475], [102.044777, 0.036148], [103.055588, 0.239439], [104.052383, 0.106225], [105.07103, 0.247385], [106.068665, 0.103753], [107.084885, 0.071979], [108.083824, 0.026272], [114.04686, 0.035591], [115.055321, 0.431787], [116.058586, 0.110375], [117.062767, 0.214089], [117.070053, 0.055908], [118.066696, 0.116802], [119.084961, 0.032173], [120.045425, 0.044652], [120.080406, 0.053345], [126.046516, 0.025924], [127.055389, 0.329475], [128.056091, 0.294168], [129.06633, 0.144041], [130.066345, 1.0], [130.169968, 0.025068], [131.067139, 0.176869], [131.078766, 0.065112], [132.045807, 0.172628], [132.080322, 0.123354], [133.069977, 0.061412], [134.094284, 0.033009], [135.081024, 0.032338], [139.055023, 0.026304], [140.050644, 0.160258], [141.061127, 0.085205], [142.066269, 0.09199], [143.073898, 0.204955], [144.081345, 0.38753], [145.085068, 0.036616], [145.098297, 0.046557], [146.061554, 0.086245], [151.054443, 0.103181], [152.058319, 0.111], [153.061798, 0.053777], [154.066681, 0.366825], [155.07196, 0.086015], [156.080444, 0.091483], [157.079941, 0.078195], [158.062454, 0.210944], [158.070923, 0.058926], [159.08374, 0.145407], [160.084671, 0.030081], [164.057709, 0.028958], [165.066437, 0.117542], [166.068069, 0.143525], [167.072556, 0.150847], [168.080872, 0.124923], [169.079773, 0.092524], [170.070663, 0.04792], [171.092606, 0.146047], [172.078476, 0.262551], [173.08078, 0.073539], [176.063843, 0.042442], [177.063385, 0.051767], [178.069885, 0.135997], [179.074646, 0.080741], [180.081665, 0.289712], [181.083389, 0.147386], [182.08287, 0.09218], [183.07341, 0.075989], [184.076614, 0.198058], [185.080887, 0.047594], [189.070694, 0.069156], [190.070602, 0.108779], [191.081375, 0.068591], [192.08255, 0.065558], [193.090454, 0.121816], [194.097549, 0.105939], [195.095993, 0.056973], [196.078705, 0.126064], [197.07692, 0.098521], [198.089355, 0.047309], [199.088409, 0.10832], [200.091202, 0.034174], [201.069931, 0.037511], [201.104874, 0.034306], [202.077072, 0.142666], [203.08168, 0.111154], [204.08429, 0.180842], [205.088501, 0.08066], [206.096909, 0.094751], [207.104462, 0.077446], [208.081131, 0.157838], [209.085556, 0.065292], [210.092834, 0.04], [214.068222, 0.104046], [215.079407, 0.096153], [216.082611, 0.13011], [217.091171, 0.2117], [218.096909, 0.147358], [219.100113, 0.048714], [220.108932, 0.099776], [221.119125, 0.029374], [222.127716, 0.19154], [223.129745, 0.035072], [227.074692, 0.042794], [228.082336, 0.080499], [229.088303, 0.042752], [230.099121, 0.276365], [231.101242, 0.113158], [232.112778, 0.147696], [233.089447, 0.045647], [233.110886, 0.09153], [234.094467, 0.10927], [235.103989, 0.041767], [236.139236, 0.039474], [238.127106, 0.037805], [247.102631, 0.026462], [248.110733, 0.278659], [249.112686, 0.084771], [250.124939, 0.307646], [251.128052, 0.074465], [252.130783, 0.027527], [264.141693, 0.040202], [293.168793, 0.186759], [294.171112, 0.048145]], "ms2_explained_intensity": 0.4691}, {"metadata": {"COMPOUND_NAME": "3'-oxotabernaelegantine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "721.396000", "EXACTMASS": "720.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C(C2C(OC)=O)CC3=C([C@@H](C4=CC5=C(NC6=C5CC[N@@](C7=O)[C@]8([H])[C@@]6(C(OC)=O)C[C@H]7C[C@@H]8CC)C=C4OC)CC2[C@H](CC)C1)NC9=C3C=CC=C9", "INCHI": "InChI=1S/C43H52N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39,44-45H,7-8,13-16,18,20-21H2,1-6H3/t22-,23+,24+,27?,30+,34?,36-,39-,43+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474596", "EXTRACTSCAN": "37", "SCANS": "37", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "37", "FORMULA": "C43H52N4O6", "INCHIAUX": "GCFJFNCWQHDGOL-QTGVYYSLSA-N", "SELFIES": "[C][N][C][Branch1][Branch2][C][C][Branch1][Ring1][O][C][=O][C][C][=C][Branch2][=Branch1][=Branch1][C@@H1][Branch2][Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=C][Ring1][Branch1][C][C][N@@][Branch1][Ring1][C][=O][C@][Branch1][C][H][C@@][Ring1][#Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@H1][Ring1][O][C][C@@H1][Ring1][O][C][C][C][=C][Ring2][Ring1][O][O][C][C][C][Ring2][Ring2][Branch2][C@H1][Branch1][Ring1][C][C][C][Ring2][Ring2][=C][N][C][=C][Ring2][Ring2][=Branch2][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-05gj-0937000500-dac50cf62b4464859dfd"}, "peaks": [[122.095535, 0.141885], [123.101906, 0.032085], [124.075073, 0.025407], [128.069626, 0.194079], [130.064316, 0.189121], [144.079819, 0.058183], [150.091064, 0.128786], [152.105011, 0.024798], [156.079803, 0.037462], [164.106186, 0.033296], [168.080276, 0.085983], [172.110748, 0.029933], [180.083557, 0.03842], [182.116241, 1.0], [182.234924, 0.07136], [183.119431, 0.11576], [190.12146, 0.025446], [194.088287, 0.090076], [196.078781, 0.041778], [222.106628, 0.053245], [228.101227, 0.041906], [236.139282, 0.042815], [237.105957, 0.026314], [238.118576, 0.033837], [248.139923, 0.050275], [250.126755, 0.078889], [252.106094, 0.03414], [254.119324, 0.03525], [264.136261, 0.043578], [265.096832, 0.258147], [266.102875, 0.067871], [276.136658, 0.026929], [277.132751, 0.032117], [278.144623, 0.032706], [279.169067, 0.048034], [281.163513, 0.086824], [282.157135, 0.033657], [307.178955, 0.62031], [307.331177, 0.040002], [308.180145, 0.166209], [335.173981, 0.141581], [336.177216, 0.034243], [339.2052, 0.115866], [340.208649, 0.026684], [395.195068, 0.670656], [395.365082, 0.03909], [396.198273, 0.177922], [397.201202, 0.030704], [409.209106, 0.042425], [421.210327, 0.029211], [689.36792, 0.050063], [690.358032, 0.078701], [691.359314, 0.033254], [721.395264, 0.801982], [721.61438, 0.064717], [722.397339, 0.433727], [722.620605, 0.0298], [723.39978, 0.123297]], "ms2_explained_intensity": 0.7601}, {"metadata": {"COMPOUND_NAME": "6,7-dihydroflavopereirine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "249.139000", "EXACTMASS": "248.131", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CCC1=C[N+](CC2)=C(C=C1)C3=C2C4=CC=CC=C4[N-]3", "INCHI": "InChI=1S/C17H16N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-8,11H,2,9-10H2,1H3", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474598", "EXTRACTSCAN": "39", "SCANS": "41", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "41", "FORMULA": "C17H16N2", "INCHIAUX": "DAGPUIPHACXCSU-UHFFFAOYSA-N", "SELFIES": "[C][C][C][=C][N+1][Branch1][Ring1][C][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][Ring1][=Branch2]", "SPLASH": "splash10-0159-0390000000-fba06ad62d340a0ee47e"}, "peaks": [[102.046043, 0.055153], [115.054184, 0.231273], [116.055809, 0.067558], [117.057846, 0.079282], [128.051056, 0.060354], [130.064957, 0.026955], [139.054123, 0.038], [140.051041, 0.055634], [141.05751, 0.03087], [142.064713, 0.065052], [143.072861, 0.075315], [151.054321, 0.050027], [152.061478, 0.074623], [153.066269, 0.029842], [154.065796, 0.036508], [163.055023, 0.025209], [164.060944, 0.059942], [165.069931, 0.214737], [166.068558, 0.072529], [167.072723, 0.108536], [168.078094, 0.035786], [177.062973, 0.028944], [178.073212, 0.101273], [179.078979, 0.073125], [180.080902, 0.102592], [181.084534, 0.025906], [189.068481, 0.030216], [190.066162, 0.117653], [191.07309, 0.223945], [192.077988, 0.135694], [193.082962, 0.042763], [203.072067, 0.026687], [204.081192, 0.179058], [205.081192, 0.190859], [206.09404, 0.206604], [207.09697, 0.118129], [208.101776, 0.025748], [216.076904, 0.076108], [217.082718, 0.166579], [218.085495, 0.461063], [219.091629, 0.973749], [219.220688, 0.031481], [220.098007, 0.274058], [221.104477, 0.031015], [230.085266, 0.0389], [231.092499, 0.125134], [232.100311, 0.171642], [233.10817, 0.37463], [234.114914, 1.0], [234.248932, 0.062466], [235.119278, 0.184377], [247.123642, 0.075633], [248.129013, 0.034637], [249.138748, 0.574257], [249.276581, 0.030324], [250.142792, 0.136137]], "ms2_explained_intensity": 0.6773}, {"metadata": {"COMPOUND_NAME": "6,7-didehydroleuconoxine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "309.159000", "EXACTMASS": "308.152", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(CCC2=O)CCCN3C(C=C4C5=CC=CC=C5N2C413)=O", "INCHI": "InChI=1S/C19H20N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,12H,2,5,8-11H2,1H3/t18-,19?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474599", "EXTRACTSCAN": "40", "SCANS": "39", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "39", "FORMULA": "C19H20N2O2", "INCHIAUX": "LUXCFVAZXZITNG-MRTLOADZSA-N", "SELFIES": "[C][C][C@][Branch1][Branch1][C][C][C][=O][C][C][C][N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][Ring1][=Branch2][Ring2][Ring1][Ring2][Ring1][N][=O]", "SPLASH": "splash10-01c3-0950000000-f8b74eb41eb10548cb72"}, "peaks": [[103.054199, 0.07075], [105.070061, 0.054106], [106.065384, 0.050068], [108.080627, 0.042559], [110.096161, 0.036001], [115.054138, 0.177416], [116.049217, 0.037272], [117.057106, 0.089322], [118.065094, 0.04786], [124.075699, 0.050322], [127.054291, 0.105935], [128.049652, 0.130232], [128.061996, 0.144664], [129.057953, 0.05362], [129.069839, 0.394019], [129.077393, 0.069211], [130.065292, 0.677807], [130.073257, 0.120349], [132.080688, 0.056257], [140.049591, 0.115586], [141.069855, 0.036634], [142.065323, 0.192325], [143.073059, 0.138531], [144.081192, 0.147103], [146.060074, 0.062181], [152.062042, 0.044385], [153.057678, 0.060878], [153.069534, 0.038575], [154.065308, 0.352145], [154.072815, 0.052097], [155.072891, 0.169285], [156.080826, 0.389506], [156.088776, 0.073233], [157.076401, 0.09115], [158.059967, 0.07707], [158.096481, 0.042493], [165.070084, 0.069828], [166.065353, 0.125327], [167.060486, 0.344057], [167.072891, 1.0], [167.082443, 0.100405], [168.080963, 0.477068], [168.089447, 0.088547], [169.087448, 0.121342], [170.06012, 0.242603], [170.083801, 0.099249], [170.095932, 0.084143], [178.06514, 0.061079], [179.06044, 0.184309], [179.072891, 0.111666], [179.084778, 0.045594], [180.0681, 0.225849], [180.080856, 0.766526], [180.089355, 0.130648], [181.088547, 0.216783], [181.09761, 0.043385], [182.059982, 0.046223], [182.096573, 0.248143], [182.105377, 0.045762], [183.068542, 0.096336], [183.091949, 0.124244], [183.102158, 0.039375], [184.063354, 0.039879], [184.075897, 0.106891], [184.112106, 0.088715], [185.071304, 0.200108], [185.079681, 0.04066], [191.072906, 0.08189], [192.080811, 0.269222], [192.090134, 0.040738], [193.07605, 0.095869], [193.088699, 0.678234], [193.098206, 0.080288], [194.096542, 0.419169], [194.10556, 0.072713], [195.068466, 0.038496], [195.103729, 0.110183], [196.076111, 0.126177], [196.09964, 0.071263], [196.111832, 0.099876], [197.070938, 0.20799], [197.081146, 0.047536], [197.107544, 0.074831], [198.078644, 0.257123], [198.088379, 0.054838], [198.127533, 0.03645], [204.0811, 0.106001], [205.076385, 0.092024], [205.088654, 0.082228], [206.084152, 0.099435], [206.095993, 0.536241], [206.105637, 0.08413], [207.067322, 0.03836], [207.104111, 0.18829], [208.075943, 0.123576], [208.112061, 0.32674], [208.121811, 0.065568], [209.071716, 0.039235], [209.083267, 0.050905], [209.107605, 0.241738], [209.117706, 0.053498], [210.079544, 0.038548], [210.091629, 0.080356], [210.128082, 0.044159], [211.087387, 0.088841], [211.123001, 0.060583], [212.106613, 0.05943], [217.088821, 0.102386], [218.096466, 0.07159], [219.091965, 0.27659], [219.103165, 0.044811], [220.075912, 0.397545], [220.099197, 0.041567], [220.111938, 0.105536], [221.106949, 0.072223], [221.119034, 0.050172], [222.091324, 0.235816], [222.101608, 0.048139], [222.127792, 0.14357], [223.086929, 0.482571], [223.097137, 0.102631], [223.123367, 0.137306], [225.102341, 0.067728], [233.084412, 0.038216], [233.106949, 0.091881], [234.091766, 0.37029], [234.100983, 0.039655], [235.099121, 0.076423], [235.123901, 0.080014], [236.107178, 0.310514], [236.117096, 0.063916], [236.143509, 0.039449], [237.102249, 0.502465], [237.113403, 0.114423], [238.122635, 0.044082], [239.118454, 0.078525], [251.081985, 0.155592], [251.118271, 0.181672], [251.128845, 0.047037], [261.102142, 0.040893], [279.113251, 0.066095]], "ms2_explained_intensity": 0.9808}, {"metadata": {"COMPOUND_NAME": "6-oxosilicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "311.176000", "EXACTMASS": "310.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C[C@@]2([H])C(C3=C(C(C[C@@]2([H])[C@@H](CC)C1)=O)NC4=CC=CC=C43)=O", "INCHI": "InChI=1S/C19H22N2O2/c1-3-11-9-21(2)10-14-13(11)8-16(22)18-17(19(14)23)12-6-4-5-7-15(12)20-18/h4-7,11,13-14,20H,3,8-10H2,1-2H3/t11-,13-,14+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474600", "EXTRACTSCAN": "41", "SCANS": "40", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "40", "FORMULA": "C19H22N2O2", "INCHIAUX": "HUCYTAJITIZIBC-FPMFFAJLSA-N", "SELFIES": "[C][N][C][C@@][Branch1][C][H][C][Branch2][Ring2][Branch1][C][=C][Branch2][Ring1][Ring2][C][Branch1][S][C][C@@][Ring1][Branch2][Branch1][C][H][C@@H1][Branch1][Ring1][C][C][C][Ring1][#C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][=O]", "SPLASH": "splash10-0159-0910000000-f26d09e1b80e1f44a9da"}, "peaks": [[107.073181, 0.054051], [107.085564, 0.025395], [108.080711, 0.077177], [109.088829, 0.037656], [110.059952, 0.093806], [110.096642, 0.026902], [111.067459, 0.036839], [114.034012, 0.154976], [114.04068, 0.026318], [115.05407, 0.246513], [115.060768, 0.050603], [116.049576, 0.517992], [116.056519, 0.091113], [116.066597, 0.025], [117.057343, 0.140491], [117.065056, 0.029077], [118.065155, 0.102987], [122.096855, 0.089672], [122.102707, 0.025621], [124.11187, 0.121964], [124.118332, 0.026973], [127.054192, 0.044238], [128.049271, 0.226003], [128.061081, 0.083731], [129.069885, 0.255051], [129.077606, 0.048265], [130.065231, 0.41529], [130.07251, 0.063721], [139.053589, 0.030106], [140.049606, 0.035137], [140.107132, 0.045915], [141.069778, 0.072108], [142.065384, 0.136782], [142.072708, 0.031627], [143.072372, 0.034008], [143.085602, 0.031016], [144.044586, 0.785148], [144.052429, 0.150692], [144.066483, 0.039178], [144.08075, 0.040158], [151.054108, 0.0584], [152.061996, 0.146224], [153.069656, 0.11101], [154.06514, 0.322353], [154.072845, 0.068861], [155.0728, 0.140703], [155.081375, 0.031926], [155.084351, 0.029929], [156.044144, 0.048687], [156.080566, 0.217339], [165.070023, 0.066549], [166.064499, 0.120898], [166.072754, 0.034477], [167.072876, 0.781328], [167.081329, 0.155735], [167.102966, 0.035919], [168.080658, 0.738377], [168.088486, 0.148958], [168.109955, 0.034256], [170.023895, 0.090821], [170.060165, 0.258344], [170.068268, 0.055931], [170.095459, 0.090759], [172.039841, 0.128736], [178.064728, 0.059516], [178.074783, 0.024983], [179.072876, 0.072336], [180.080627, 1.0], [180.089279, 0.31324], [180.106003, 0.039338], [182.060364, 0.055161], [183.067673, 0.189783], [183.076965, 0.043944], [183.090515, 0.05016], [183.099869, 0.026245], [184.0755, 0.106788], [184.085327, 0.025998], [191.072586, 0.069475], [192.080627, 0.09073], [192.091156, 0.025989], [193.087952, 0.071231], [194.059845, 0.032161], [194.096466, 0.204352], [194.106018, 0.030789], [196.075363, 0.392333], [196.084412, 0.066944], [196.110947, 0.035682], [198.090668, 0.029423], [204.080902, 0.19853], [204.090515, 0.046838], [205.088394, 0.059298], [206.09642, 0.06634], [207.066681, 0.034832], [207.091156, 0.024981], [207.101883, 0.036448], [207.10643, 0.02908], [208.075089, 0.230909], [208.082825, 0.108878], [208.111649, 0.042297], [209.107086, 0.029196], [212.070801, 0.045615], [217.088974, 0.054365], [218.096115, 0.130417], [219.103638, 0.045971], [220.076126, 0.053112], [220.11113, 0.027185], [221.106583, 0.036716], [222.091125, 0.045984], [232.074783, 0.03977], [233.083176, 0.03531], [235.122009, 0.039341], [236.070267, 0.080861], [263.118378, 0.032643]], "ms2_explained_intensity": 0.9285}, {"metadata": {"COMPOUND_NAME": "9-methoxyellipticine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "277.134000", "EXACTMASS": "276.126", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC1=C2C=CN=CC2=C(C)C3=C1NC4=CC=CC(OC)=C43", "INCHI": "InChI=1S/C18H16N2O/c1-10-13-9-19-8-7-12(13)11(2)18-16(10)17-14(20-18)5-4-6-15(17)21-3/h4-9,20H,1-3H3", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474601", "EXTRACTSCAN": "42", "SCANS": "42", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "42", "FORMULA": "C18H16N2O", "INCHIAUX": "JEOLGKBIXZLAHY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][O]", "SPLASH": "splash10-001i-0090000000-9846a3d0472154eab39f"}, "peaks": [[182.0961, 0.026386], [207.091309, 0.03035], [218.08345, 0.189095], [218.093201, 0.04246], [219.091354, 0.400171], [219.100967, 0.072231], [231.091187, 0.041141], [232.09938, 0.061879], [233.106964, 1.0], [233.11673, 0.139771], [233.138702, 0.033235], [234.114777, 0.497527], [234.124512, 0.094561], [247.086441, 0.032188], [261.101654, 0.077432], [262.109558, 0.027645]], "ms2_explained_intensity": 0.8618}, {"metadata": {"COMPOUND_NAME": "Acetoxyreserpiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "471.212000", "EXACTMASS": "470.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@]1([H])[C@]2([H])CN3CCC4(OC(C)=O)C5=CC(OC)=C(OC)C=C5N=C4[C@@]3([H])C[C@]2([H])C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C25H30N2O7/c1-13-16-11-27-7-6-25(34-14(2)28)18-9-21(30-3)22(31-4)10-19(18)26-23(25)20(27)8-15(16)17(12-33-13)24(29)32-5/h9-10,12-13,15-16,20H,6-8,11H2,1-5H3/t13-,15-,16-,20+,25?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474602", "EXTRACTSCAN": "43", "SCANS": "43", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "43", "FORMULA": "C25H30N2O7", "INCHIAUX": "GXLLCFNTANWGPO-VXICNFOESA-N", "SELFIES": "[C][C@@][Branch1][C][H][C@][Branch1][C][H][C][N][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][=C][Ring1][P][C@@][Ring2][Ring1][Branch1][Branch1][C][H][C][C@][Ring2][Ring1][O][Branch1][C][H][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring2][Branch1]", "SPLASH": "splash10-00dr-0790000000-5f31484307bb1ad43f10"}, "peaks": [[108.080444, 0.081012], [124.038918, 0.035804], [146.060257, 0.04191], [160.075851, 0.043712], [161.08371, 0.102261], [162.054657, 0.08535], [174.054382, 0.106568], [175.062195, 0.027628], [176.070526, 0.074116], [177.078583, 0.041542], [178.085632, 0.049327], [187.063004, 0.033618], [188.070328, 0.037724], [189.078415, 0.664389], [189.087372, 0.142512], [189.108765, 0.030335], [190.049637, 0.17348], [190.0578, 0.036718], [192.06543, 0.066998], [192.101883, 0.092495], [202.085709, 0.105309], [204.065338, 0.14013], [205.073273, 0.346286], [205.082825, 0.073363], [218.080978, 0.087495], [220.096695, 1.0], [220.105957, 0.207816], [220.130417, 0.048183], [229.0961, 0.026038], [230.10527, 0.127498], [230.117172, 0.057527], [261.123138, 0.070723], [273.123352, 0.110232], [325.118164, 0.110629], [397.174988, 0.044305]], "ms2_explained_intensity": 0.9933}, {"metadata": {"COMPOUND_NAME": "Acetyl-splendoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "413.207000", "EXACTMASS": "412.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1OC[C@@]2([H])[C@]3([H])N(C(C(O)C(C)=O)=O)C4=CC=CC=C4[C@]35[C@]6(O)C[C@@]2([H])[C@@]1([H])CN6CC5", "INCHI": "InChI=1S/C23H28N2O5/c1-12(26)19(27)21(28)25-18-6-4-3-5-17(18)22-7-8-24-10-15-13(2)30-11-16(20(22)25)14(15)9-23(22,24)29/h3-6,13-16,19-20,27,29H,7-11H2,1-2H3/t13-,14+,15+,16-,19?,20+,22+,23-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474603", "EXTRACTSCAN": "44", "SCANS": "45", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "45", "FORMULA": "C23H28N2O5", "INCHIAUX": "KWKIZOMEDRRFKB-MCTXSVFTSA-N", "SELFIES": "[C][C@H1][O][C][C@@][Branch1][C][H][C@][Branch1][C][H][N][Branch1][=C][C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][P][C@][Branch1][C][O][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][H][C@@][Ring2][Ring1][N][Branch1][C][H][C][N][Ring1][=Branch2][C][C][Ring1][N]", "SPLASH": "splash10-0002-0958000000-fe08d69443fb28dd6c43"}, "peaks": [[101.023003, 0.025073], [115.05352, 0.025091], [117.066185, 0.051126], [118.065178, 0.036163], [120.079956, 0.031241], [130.064728, 0.062781], [143.072403, 0.073936], [144.080185, 0.6395], [145.08345, 0.092007], [156.079803, 0.072639], [157.085052, 0.026553], [158.094254, 0.048889], [167.073059, 0.050637], [168.079117, 0.050197], [169.080231, 0.028203], [170.093338, 0.035778], [180.080215, 0.054453], [181.084991, 0.049522], [182.09491, 0.118977], [183.094971, 0.048551], [193.086197, 0.028307], [194.095078, 0.105702], [195.097961, 0.051943], [196.106918, 0.036007], [197.107697, 0.036344], [199.122009, 0.041944], [206.093231, 0.039296], [207.095093, 0.055873], [208.106323, 0.066466], [209.108551, 0.053786], [219.095749, 0.036584], [220.105835, 0.045136], [221.108063, 0.066283], [222.116928, 0.054182], [223.121521, 0.03787], [234.122299, 0.040524], [235.12352, 0.046933], [237.103699, 0.117799], [238.111725, 0.030553], [249.133347, 0.035075], [250.141312, 0.027073], [251.153244, 0.061206], [252.141235, 0.079212], [263.15033, 0.025121], [295.180481, 0.184078], [296.183472, 0.053434], [299.138947, 0.02606], [335.17511, 0.035077], [351.170502, 0.170049], [352.173187, 0.056185], [353.182068, 0.025371], [395.197388, 1.0], [396.200745, 0.36257], [397.202545, 0.06295], [413.207855, 0.152806], [414.210663, 0.058801]], "ms2_explained_intensity": 0.8618}, {"metadata": {"COMPOUND_NAME": "Acetyl-epi-voacangarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "427.222000", "EXACTMASS": "426.215", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@]12CC3C[C@@H](C1[N@@](CCC4=C2NC5=C4C=C(OC)C=C5)C3)[C@H](OC(C)=O)C)=O", "INCHI": "InChI=1S/C24H30N2O5/c1-13(31-14(2)27)18-9-15-11-24(23(28)30-4)21-17(7-8-26(12-15)22(18)24)19-10-16(29-3)5-6-20(19)25-21/h5-6,10,13,15,18,22,25H,7-9,11-12H2,1-4H3/t13-,15?,18-,22?,24-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474604", "EXTRACTSCAN": "45", "SCANS": "44", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "44", "FORMULA": "C24H30N2O5", "INCHIAUX": "CMQBVOMAQOIWEI-AJDRFYRUSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][Ring1][C@@][C][C][C][C@@H1][Branch2][Ring1][P][C][Ring1][=Branch1][N@@][Branch2][Ring1][=Branch1][C][C][C][=C][Ring1][O][N][C][=C][Ring1][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=O]", "SPLASH": "splash10-0f79-0792000000-a7894436ef4b7c38285c"}, "peaks": [[105.069702, 0.074119], [106.064835, 0.046374], [107.072929, 0.081576], [107.085258, 0.112579], [108.080704, 0.174308], [110.096321, 0.126307], [117.057068, 0.025408], [117.06974, 0.045386], [119.08548, 0.126692], [120.080734, 0.072725], [121.088417, 0.113695], [122.096359, 0.440206], [122.103493, 0.060927], [130.065201, 0.033697], [131.072937, 0.05724], [132.080673, 0.028811], [134.096466, 0.105945], [135.104279, 0.245165], [135.111588, 0.039084], [136.112091, 0.947314], [136.119675, 0.097284], [136.139053, 0.049174], [143.072845, 0.08477], [144.08078, 0.034815], [146.072113, 0.029815], [146.09639, 0.06275], [147.067719, 0.033392], [147.080261, 0.044516], [148.075623, 0.028599], [148.112061, 0.218594], [148.120377, 0.031682], [154.065231, 0.082942], [155.072968, 0.166395], [157.088364, 0.029237], [158.059784, 0.03722], [158.096222, 0.119321], [159.067749, 0.158615], [159.07753, 0.031758], [160.075638, 0.267422], [162.091354, 0.050904], [167.072922, 0.150904], [167.082138, 0.025755], [168.080536, 0.041724], [169.088135, 0.046154], [170.059875, 0.034571], [171.067764, 0.069436], [172.075623, 0.253655], [173.083237, 0.086514], [174.091202, 0.690243], [174.099274, 0.139593], [174.122009, 0.03446], [180.080399, 0.027014], [181.088409, 0.042029], [182.059784, 0.032615], [183.067825, 0.153816], [183.076309, 0.025779], [184.075516, 0.305459], [184.083923, 0.037631], [185.08345, 0.1072], [186.054901, 0.035738], [186.091171, 0.658572], [186.099548, 0.079292], [186.123138, 0.030379], [187.086334, 0.04666], [188.106537, 0.074444], [189.10202, 0.059479], [193.088333, 0.026032], [194.117401, 0.02711], [195.067764, 0.123717], [195.091812, 0.026441], [196.075424, 0.114687], [197.083435, 0.093177], [198.091278, 0.61902], [198.099915, 0.085358], [198.123718, 0.028228], [199.086426, 0.139123], [200.070435, 0.053143], [200.106842, 0.270027], [200.115997, 0.034526], [201.102051, 0.171262], [206.117462, 0.035661], [208.075699, 0.02642], [208.099228, 0.058812], [209.083221, 0.060332], [209.106857, 0.054532], [210.078003, 0.026544], [210.091263, 0.707302], [210.099472, 0.199529], [210.114761, 0.084704], [210.124496, 0.037663], [211.062866, 0.033458], [211.086182, 0.101106], [212.070633, 0.0622], [213.101898, 0.066461], [214.086227, 0.151083], [214.095566, 0.026677], [214.110001, 0.053221], [215.117798, 0.026631], [218.095917, 0.028618], [222.09111, 0.042775], [223.085953, 0.026298], [223.098755, 0.053589], [224.070251, 0.0263], [224.094009, 0.057435], [224.10672, 0.280376], [224.116745, 0.038273], [225.102081, 0.181271], [226.086044, 0.128521], [226.110199, 0.052297], [226.121613, 0.029645], [227.117676, 0.054537], [228.101654, 0.028326], [232.096817, 0.025265], [233.119385, 0.025249], [234.091095, 0.074827], [235.086411, 0.044174], [235.09874, 0.078169], [235.122772, 0.02688], [236.094162, 0.094333], [236.106476, 0.101114], [237.078079, 0.027118], [237.102112, 0.286544], [237.112793, 0.063361], [238.085831, 0.140694], [238.109833, 0.182998], [238.120758, 0.061351], [239.117905, 0.269783], [239.127884, 0.057421], [240.101715, 0.029432], [244.096725, 0.138021], [244.106796, 0.026939], [246.112503, 0.027035], [247.098877, 0.115986], [248.106689, 0.083351], [249.114288, 0.106463], [249.138428, 0.054365], [250.109985, 0.070242], [250.121994, 0.105099], [251.117874, 0.89421], [251.127563, 0.10347], [251.154327, 0.046514], [252.101761, 0.071302], [252.137039, 0.061593], [253.096878, 0.044455], [253.13353, 0.66846], [253.143234, 0.086074], [253.169922, 0.038216], [258.112244, 0.061437], [261.114502, 0.133638], [262.122284, 0.057572], [263.129791, 0.0608], [263.154266, 0.057993], [264.101929, 0.02606], [264.125336, 0.055448], [264.13797, 0.189547], [264.148102, 0.026847], [264.162323, 0.210609], [264.17334, 0.041458], [265.09726, 0.137939], [265.133575, 0.185651], [265.169647, 0.076745], [267.112457, 0.026652], [268.096039, 0.031309], [270.112366, 0.038033], [276.137939, 0.050289], [277.133423, 0.160601], [277.144592, 0.044036], [278.141357, 0.065901], [278.153442, 0.133604], [278.164551, 0.025811], [279.112793, 0.080725], [279.149109, 0.266572], [279.159149, 0.089346], [280.120117, 0.077663], [284.127502, 0.033381], [290.153595, 0.029127], [291.14917, 0.141973], [291.160248, 0.031366], [292.156891, 0.354916], [292.16684, 0.059981], [293.164886, 0.313114], [296.114807, 0.027602], [297.123352, 0.036487], [305.128113, 0.051598], [305.164795, 0.027795], [307.18045, 1.0], [307.190735, 0.095644], [307.220093, 0.063258], [311.139069, 0.308255], [311.15036, 0.060684], [320.151978, 0.109736], [323.175537, 0.026689], [324.183228, 0.282904], [324.194641, 0.043846], [335.175385, 0.479701], [335.209961, 0.031813], [352.177795, 0.188322], [352.189423, 0.034986], [367.201447, 0.508672], [367.213654, 0.081991], [367.244965, 0.031468]], "ms2_explained_intensity": 0.9829}, {"metadata": {"COMPOUND_NAME": "Afrocurarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M2+]2+", "IONMODE": "Positive", "PEPMASS": "291.168000", "EXACTMASS": "582.336", "CHARGE": "2", "MSLEVEL": "2", "SMILES": "CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@@H]([C@H]3O)[C@H]\\6C[C@H]7[C@@]5(CC[N+]7(C/C6=C\\C)C)C8=CC=CC=C84)C9=C(CC2)C1=CC=CC=C1N9", "INCHI": "InChI=1S/C39H41N4O/c1-4-23-20-41-16-14-26-25-10-6-8-12-31(25)40-36(26)33(41)18-27(23)29-21-42-32-13-9-7-11-30(32)39-15-17-43(3)22-24(5-2)28(19-34(39)43)35(37(29)44)38(39)42/h5-13,18,20-21,28,34-35,37-38,44H,4,14-17,19,22H2,1-3H3/q+1/p+1/b24-5+/t28-,34-,35+,37-,38-,39+,43?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474605", "EXTRACTSCAN": "46", "SCANS": "46", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "46", "FORMULA": "C39H42N4O+2", "INCHIAUX": "XLYRMGWBFRJWAJ-CJEULNAVSA-O", "SELFIES": "[C][C][C][=C][N+1][=C][Branch2][Ring2][P][C][=C][Ring1][=Branch1][C][=C][N][C@H1][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C@H1][C][C@H1][C@@][Ring1][Branch2][Branch1][#C][C][C][N+1][Ring1][Branch1][Branch1][#Branch1][C][/C][\\-Ring1][=Branch2][=C][\\C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][C][=C][Branch1][=Branch1][C][C][Ring2][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O]", "SPLASH": "splash10-052f-0491000000-48c7827312346b486405"}, "peaks": [[107.072723, 0.227728], [108.080849, 0.195869], [115.054604, 0.333903], [117.058044, 0.144695], [117.069679, 0.109257], [120.08078, 0.142908], [122.096893, 0.199953], [127.054817, 0.087082], [128.04866, 0.128853], [128.062119, 0.110529], [129.056946, 0.139423], [130.065353, 0.258649], [140.050247, 0.07463], [141.057739, 0.068934], [142.065536, 0.282277], [143.072952, 0.629114], [143.080353, 0.102441], [144.080719, 0.117741], [152.062149, 0.082068], [153.057861, 0.069981], [154.065384, 0.270571], [155.070679, 0.084337], [156.080093, 0.134312], [165.069885, 0.08736], [166.06485, 0.147455], [167.073227, 0.286405], [167.080811, 0.073165], [168.080154, 0.222005], [179.072388, 0.095385], [180.080795, 0.374927], [181.087097, 0.091847], [183.092133, 0.214415], [186.577011, 0.071685], [191.068085, 0.109073], [191.074219, 0.165939], [191.570374, 0.125594], [192.071167, 0.093998], [192.07515, 0.166362], [192.080521, 0.117547], [192.579468, 0.186738], [193.086761, 0.095504], [194.096146, 0.086017], [197.570541, 0.121816], [197.578339, 0.070033], [198.074234, 0.171876], [198.578064, 0.227881], [199.081619, 0.15006], [199.565613, 0.095635], [199.58606, 0.082525], [203.570724, 0.091225], [203.5737, 0.092877], [204.07399, 0.169735], [204.080688, 0.302211], [204.091278, 0.079346], [204.579193, 0.269259], [204.58844, 0.07503], [205.062653, 0.068516], [205.081573, 0.18507], [205.08609, 0.136851], [205.586945, 0.138019], [206.089081, 0.144989], [206.575485, 0.095821], [209.570023, 0.131061], [210.07608, 0.439782], [210.577911, 0.642901], [211.587112, 0.090014], [212.088898, 0.068585], [212.594315, 0.130111], [213.583435, 0.208307], [213.587936, 0.075271], [216.080719, 0.07232], [216.577393, 0.204006], [217.081589, 0.197548], [217.084793, 0.098248], [217.088882, 0.160499], [217.586258, 1.0], [218.096146, 0.249633], [218.575241, 0.071055], [219.091888, 0.414786], [219.097626, 0.076001], [220.11232, 0.08338], [223.082489, 0.192191], [223.586395, 0.75449], [229.090149, 0.068546], [230.091431, 0.074626], [230.594788, 0.28943], [231.094772, 0.501507], [231.104416, 0.091724], [232.106308, 0.06889], [232.111145, 0.113884], [233.106827, 0.15443], [234.114105, 0.095906], [236.089645, 0.07795], [242.084198, 0.097418], [243.091553, 0.578999], [243.099777, 0.086038], [243.104111, 0.088951], [244.099808, 0.906108], [244.112595, 0.127186], [245.118011, 0.1086], [246.113876, 0.13575], [247.123032, 0.187098], [248.128586, 0.06694], [254.095154, 0.072715], [255.091339, 0.21439], [255.100433, 0.086615], [256.099762, 0.491815], [256.111877, 0.10214], [257.1073, 0.416455], [257.11911, 0.108921], [258.115265, 0.373928], [258.127441, 0.0735], [259.122986, 0.749942], [259.134827, 0.108028], [261.138367, 0.095423], [267.091736, 0.114319], [268.097229, 0.068012], [269.106964, 0.304448], [269.119537, 0.08543], [270.114929, 0.266231], [271.12265, 0.413847], [272.126373, 0.17188], [272.131866, 0.112463], [273.139313, 0.430205], [275.154083, 0.188712], [276.127716, 0.075879], [279.094635, 0.09447], [280.099243, 0.07403], [281.095917, 0.085439], [281.106964, 0.132888], [282.1138, 0.077567], [283.122192, 0.102063], [285.13855, 0.092469], [293.108612, 0.080114], [294.112152, 0.075057], [295.123932, 0.085316], [297.138977, 0.107118], [305.109802, 0.069302], [326.128174, 0.071181], [355.12265, 0.075598], [358.131744, 0.079029], [370.135498, 0.106068], [371.141937, 0.070259], [372.148346, 0.08944], [382.133636, 0.323537], [382.148376, 0.100287], [383.142212, 0.349195], [384.1492, 0.374373], [394.134766, 0.09711], [395.141907, 0.183893], [396.149292, 0.262114], [396.158783, 0.081159], [397.15683, 0.246273], [398.164124, 0.766962], [398.177551, 0.139911], [407.138824, 0.132045], [408.148529, 0.154209], [409.157135, 0.129722], [410.16568, 0.204664], [412.182007, 0.087202], [414.195587, 0.150171], [419.140961, 0.114255], [420.148102, 0.097193], [421.159668, 0.086215], [422.163818, 0.161069], [433.160156, 0.084221], [448.182007, 0.087006], [450.196136, 0.073563]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "Ajmaline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.207000", "EXACTMASS": "326.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1[C@@H]2C[C@@]3([H])[C@]([C@@]4([C@H](O)[C@H]52)C[C@@H]5N3[C@@H]1O)([H])N(C)C6=C4C=CC=C6", "INCHI": "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474606", "EXTRACTSCAN": "47", "SCANS": "47", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "47", "FORMULA": "C20H26N2O2", "INCHIAUX": "CJDRUOGAGYHKKD-RQBLFBSQSA-N", "SELFIES": "[C][C][C@H1][C@@H1][C][C@@][Branch1][C][H][C@][Branch2][Ring1][=Branch1][C@@][Branch1][Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][C][C@@H1][Ring1][Ring1][N][Ring1][#Branch2][C@@H1][Ring1][=C][O][Branch1][C][H][N][Branch1][C][C][C][=C][Ring1][=C][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-004l-0912000000-ecd13677031180b707ce"}, "peaks": [[103.054344, 0.046388], [105.069695, 0.029489], [106.06572, 0.063425], [107.075554, 0.024769], [108.080864, 0.084944], [109.07074, 0.030595], [110.060768, 0.042477], [110.096275, 0.123691], [115.054321, 0.132449], [116.058418, 0.040629], [117.060928, 0.104315], [118.065132, 0.084871], [120.080719, 0.051959], [127.054184, 0.034632], [128.056137, 0.072109], [129.065338, 0.043518], [130.065353, 0.184181], [131.07251, 0.13729], [132.080032, 0.083051], [138.091476, 0.067106], [142.065735, 0.079423], [143.072983, 0.237307], [144.080383, 0.77673], [144.189316, 0.025316], [145.085373, 0.140701], [146.094193, 0.074096], [152.061554, 0.02515], [154.066055, 0.045641], [155.072464, 0.026661], [156.080505, 0.067416], [157.088333, 0.164718], [158.096069, 0.547964], [159.098999, 0.090193], [166.068192, 0.029096], [167.073181, 0.226101], [168.080139, 0.194637], [169.085587, 0.107731], [170.094574, 0.121636], [171.097565, 0.05586], [172.090042, 0.025443], [172.107712, 0.025546], [173.087692, 0.027524], [174.091583, 0.042774], [179.07579, 0.026827], [180.081085, 0.094991], [181.087723, 0.115426], [182.096405, 0.229812], [183.099518, 0.073836], [184.111359, 0.090474], [185.108963, 0.048], [193.08815, 0.051784], [194.096344, 0.261105], [195.101379, 0.109689], [196.109116, 0.068359], [197.106934, 0.030395], [204.080704, 0.038105], [205.087433, 0.039068], [206.094223, 0.037138], [207.100647, 0.035148], [208.111267, 0.071604], [209.115158, 0.037379], [210.126831, 0.132109], [211.126648, 0.042676], [212.109665, 0.061416], [220.11145, 0.079284], [221.112823, 0.04512], [222.123657, 0.043865], [223.126419, 0.031695], [235.125031, 0.033494], [237.139816, 0.043033], [238.133423, 0.056413], [239.153503, 0.062736], [309.196228, 0.026999], [327.20694, 1.0], [327.364014, 0.060718], [328.210052, 0.324372], [329.213287, 0.042472]], "ms2_explained_intensity": 0.634}, {"metadata": {"COMPOUND_NAME": "Akagerine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "325.191000", "EXACTMASS": "324.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@@H](C[C@H](/C(C=O)=C\\C)C1)N2C([C@@]1([H])N(CC3)C)=C3C4=CC=CC=C24", "INCHI": "InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18?,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474607", "EXTRACTSCAN": "48", "SCANS": "48", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "48", "FORMULA": "C20H24N2O2", "INCHIAUX": "LGSDYQBPJKYJCT-UZMQUIQSSA-N", "SELFIES": "[O][C@@H1][Branch1][=N][C][C@H1][Branch1][Branch2][/C][Branch1][Ring1][C][=O][=C][\\C][C][N][C][Branch1][=N][C@@][Ring1][Ring2][Branch1][C][H][N][Branch1][Ring1][C][C][C][=C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]", "SPLASH": "splash10-00lr-0940000000-43cc46688e214c32329b"}, "peaks": [[103.05703, 0.153027], [104.060768, 0.027919], [105.072762, 0.168423], [106.072334, 0.031611], [107.053062, 0.028405], [109.067604, 0.0419], [115.057129, 0.184835], [116.060036, 0.061681], [117.065971, 0.165518], [118.068413, 0.048026], [119.088188, 0.102776], [121.068901, 0.031133], [125.063004, 0.063087], [127.056763, 0.109553], [128.059708, 0.237204], [129.07135, 0.181357], [130.068481, 0.915183], [131.074478, 0.262465], [132.082489, 0.082603], [133.069824, 0.060009], [140.058792, 0.028766], [141.070602, 0.033444], [142.068893, 0.065907], [143.076202, 0.336188], [144.083878, 0.817431], [144.18956, 0.034519], [145.087387, 0.111333], [151.057953, 0.025459], [152.064972, 0.084505], [153.070938, 0.05517], [154.068451, 0.186192], [155.075729, 0.140224], [156.083786, 0.42107], [157.09082, 0.246879], [158.098236, 0.267032], [159.100739, 0.035976], [165.072617, 0.065408], [166.071014, 0.084331], [167.07637, 0.587225], [168.083267, 0.454774], [169.089874, 0.119578], [170.096558, 0.151896], [171.101288, 0.026797], [177.070679, 0.026898], [178.077515, 0.11324], [179.080933, 0.111785], [180.084244, 1.0], [181.090256, 0.428182], [182.098679, 0.275756], [183.102295, 0.058496], [184.107803, 0.027686], [190.071838, 0.029531], [191.076599, 0.192841], [192.083557, 0.213652], [193.091599, 0.260614], [194.099319, 0.418444], [195.105865, 0.145875], [196.115356, 0.46558], [197.117462, 0.090734], [202.079575, 0.026406], [203.081589, 0.031936], [204.084473, 0.453456], [205.09082, 0.363237], [206.09935, 0.536084], [207.105942, 0.26142], [208.113647, 0.168389], [209.117416, 0.044099], [210.12999, 0.074873], [212.111404, 0.04081], [216.084045, 0.044923], [217.091644, 0.212263], [218.098892, 0.230706], [219.105789, 0.101937], [220.114975, 0.454748], [221.121475, 0.273705], [222.128647, 0.143012], [223.131546, 0.031022], [230.099457, 0.116252], [231.106644, 0.120053], [232.113953, 0.096737], [233.120544, 0.040121], [234.114548, 0.03528], [234.125076, 0.061095], [235.134628, 0.071248], [236.146072, 0.311878], [237.14946, 0.07463], [238.127258, 0.046244], [244.114899, 0.02563], [246.130585, 0.105113], [247.133789, 0.032988], [248.143723, 0.047134], [249.121262, 0.064077], [264.141235, 0.603713], [265.144867, 0.149506], [276.141235, 0.069965], [282.151031, 0.039347]], "ms2_explained_intensity": 0.1854}, {"metadata": {"COMPOUND_NAME": "Akuammicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.175000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=C2NC3=CC=CC=C3[C@]24[C@@H]5C[C@@]1([H])/C(CN5CC4)=C\\C", "INCHI": "InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474608", "EXTRACTSCAN": "49", "SCANS": "49", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "49", "FORMULA": "C20H22N2O2", "INCHIAUX": "AGZMFTKKLPHOMT-DUJTVWLASA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C@@H1][C][C@@][Ring1][=N][Branch1][C][H][/C][Branch1][=Branch2][C][N][Ring1][#Branch1][C][C][Ring1][#Branch2][=C][\\C]", "SPLASH": "splash10-00l6-0590000000-7341a6a42b357d275b44"}, "peaks": [[115.05349, 0.108199], [116.053619, 0.034452], [117.059563, 0.038037], [127.053299, 0.070584], [128.054596, 0.062262], [129.065704, 0.039189], [130.064713, 0.085353], [139.053238, 0.052383], [140.050858, 0.052324], [142.063904, 0.036733], [143.069687, 0.035337], [144.0793, 0.043688], [152.058289, 0.054287], [153.061386, 0.029972], [154.064346, 0.159255], [155.069427, 0.052414], [156.078751, 0.043086], [164.054565, 0.025168], [165.067261, 0.042312], [166.065125, 0.107454], [167.071609, 0.228976], [168.075638, 0.109013], [169.07576, 0.167008], [170.079803, 0.048014], [171.090408, 0.032044], [178.069672, 0.052023], [179.072632, 0.05217], [180.079803, 0.213201], [181.079208, 0.237849], [182.083984, 0.280711], [183.089111, 0.097734], [190.064896, 0.078415], [191.072327, 0.168866], [192.078903, 0.125825], [193.08548, 0.111381], [194.078796, 0.028969], [194.092651, 0.075355], [195.094666, 0.047262], [203.074371, 0.036971], [204.0802, 0.33795], [205.085022, 0.226428], [206.089874, 0.213902], [207.093765, 0.133668], [208.104538, 0.069016], [209.104797, 0.039803], [216.079681, 0.084327], [217.086807, 0.179442], [218.093292, 0.253101], [219.096054, 0.214967], [220.105164, 0.171767], [221.109985, 0.071424], [222.117813, 0.030709], [228.080429, 0.040488], [229.088898, 0.048834], [230.095261, 0.155557], [231.100052, 0.134656], [232.103851, 0.107616], [233.10643, 0.223246], [234.116943, 0.207933], [235.118164, 0.078776], [236.124023, 0.026398], [244.105301, 0.036373], [245.107224, 0.029961], [246.122604, 0.069917], [247.122147, 0.116988], [248.123016, 0.077161], [249.128799, 0.036208], [258.092133, 0.114818], [259.097229, 0.053956], [262.121368, 0.036106], [263.152496, 0.098307], [264.154541, 0.032446], [291.14859, 1.0], [291.299194, 0.05038], [292.152222, 0.321584], [293.15509, 0.038197]], "ms2_explained_intensity": 0.5858}, {"metadata": {"COMPOUND_NAME": "Akuammidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@@H]2C[C@@](N1[C@H](C2(CO)C(OC)=O)C3)([H])C4=C3C5=CC=CC=C5N4", "INCHI": "InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474609", "EXTRACTSCAN": "50", "SCANS": "50", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "50", "FORMULA": "C21H24N2O3", "INCHIAUX": "RCEFXZXHYFOPIE-WBOATDDDSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@@H1][C][C@@][Branch2][Ring1][Branch1][N][Ring1][Branch1][C@H1][Branch1][=C][C][Ring1][=Branch1][Branch1][Ring1][C][O][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-066u-0910000000-3672ae4de53d34bdd4b5"}, "peaks": [[103.054024, 0.031179], [106.064926, 0.204229], [107.072411, 0.093437], [108.079659, 0.044261], [115.054207, 0.086756], [116.056976, 0.028684], [117.061417, 0.109723], [118.064964, 0.036911], [120.080124, 0.043561], [127.054153, 0.067761], [128.060623, 0.196859], [129.069321, 0.258888], [130.066101, 0.217821], [131.072418, 0.062419], [132.080399, 0.063641], [134.06076, 0.066237], [136.07515, 0.03984], [138.054825, 0.03771], [138.087631, 0.026742], [142.066574, 0.026215], [143.073914, 0.203968], [144.080566, 0.311723], [145.083786, 0.037473], [151.062775, 0.28047], [152.066559, 0.050619], [154.065613, 0.085139], [155.072495, 0.067602], [156.080688, 0.364256], [157.087372, 0.131841], [158.096161, 0.315084], [159.099365, 0.039086], [160.07634, 0.034563], [164.070633, 0.02509], [166.086182, 1.0], [166.201797, 0.068364], [167.074646, 0.073628], [167.086029, 0.129877], [168.082108, 0.137652], [169.084549, 0.037326], [170.096359, 0.125982], [180.083099, 0.059279], [180.100998, 0.048464], [181.090012, 0.03851], [191.074036, 0.027286], [192.082611, 0.040807], [192.101593, 0.029645], [193.089722, 0.053471], [194.096436, 0.062705], [196.103607, 0.030748], [204.081223, 0.049064], [205.087677, 0.033629], [206.095474, 0.079211], [207.102921, 0.066052], [208.110184, 0.033392], [217.088669, 0.065322], [218.094696, 0.053328], [219.095337, 0.047446], [220.105362, 0.031429], [222.126968, 0.086692], [224.142746, 0.025342], [230.096252, 0.037228], [231.10199, 0.041238], [232.10701, 0.038435], [233.109619, 0.034737], [246.125656, 0.032873], [247.123367, 0.036987], [249.138519, 0.032972], [263.152893, 0.030732], [291.149384, 0.078241], [323.175598, 0.036306], [353.186157, 0.034551]], "ms2_explained_intensity": 0.8626}, {"metadata": {"COMPOUND_NAME": "Akuammigine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=CO[C@@H](C)[C@@](C2)([H])[C@]1([H])C[C@](N2CC3)([H])C4=C3C5=C(N4)C=CC=C5", "INCHI": "InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474610", "EXTRACTSCAN": "51", "SCANS": "51", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "51", "FORMULA": "C21H24N2O3", "INCHIAUX": "GRTOGORTSDXSFK-BMYCAMMWSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][O][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][H][C@][Ring1][=Branch2][Branch1][C][H][C][C@][Branch1][=Branch1][N][Ring1][#Branch1][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-e75f8c0d03cfebedc88f"}, "peaks": [[115.053787, 0.109696], [116.057007, 0.031022], [117.067345, 0.148872], [118.068832, 0.025761], [127.053612, 0.084157], [128.056442, 0.048663], [130.06488, 0.036016], [143.072662, 0.158222], [144.080154, 1.0], [145.083496, 0.138123], [158.095459, 0.026546], [167.072205, 0.037768], [168.079224, 0.02993], [170.095261, 0.026869], [222.115784, 0.034514]], "ms2_explained_intensity": 0.8133}, {"metadata": {"COMPOUND_NAME": "Akuammiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "395.197000", "EXACTMASS": "394.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]1(C[C@@H]/2C3(COC(C)=O)C(OC)=O)C([C@@]43CCN1CC2=C\\C)=NC5=C4C=CC=C5", "INCHI": "InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474611", "EXTRACTSCAN": "52", "SCANS": "52", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "52", "FORMULA": "C23H26N2O4", "INCHIAUX": "QBHALCZZZWCCLV-AATGQAFQSA-N", "SELFIES": "[H][C@][Branch2][Ring1][Ring1][C][C@@H1][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=O][C][Branch1][P][C@][Ring1][N][C][C][N][Ring2][Ring1][C][C][C][/-Ring2][Ring1][C][=C][\\C][=N][C][=C][Ring1][O][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-014i-0891000000-950f9ea339d76134273c"}, "peaks": [[103.054283, 0.070654], [105.069778, 0.093267], [106.066269, 0.081319], [107.074562, 0.070403], [108.080475, 0.08014], [115.054184, 0.17397], [116.056824, 0.044115], [117.064743, 0.11206], [118.065727, 0.057456], [120.080643, 0.106593], [121.085037, 0.033187], [122.096306, 0.269807], [123.09491, 0.038391], [127.054153, 0.089662], [128.05928, 0.176104], [129.068878, 0.224776], [130.065918, 0.328928], [131.071014, 0.073993], [132.080032, 0.060888], [134.095093, 0.026728], [139.054184, 0.043286], [140.053101, 0.036646], [141.068954, 0.087164], [142.066849, 0.0681], [143.073654, 0.135757], [144.080658, 0.406408], [145.083832, 0.068982], [152.061447, 0.044013], [153.06424, 0.038465], [154.065247, 0.25212], [155.071396, 0.122646], [156.080231, 0.252988], [157.08223, 0.109413], [158.090164, 0.116356], [165.069153, 0.036646], [166.066147, 0.185604], [167.072632, 0.708561], [168.07988, 1.0], [169.081467, 0.298383], [170.093872, 0.120871], [171.093063, 0.075519], [172.081345, 0.04065], [178.071793, 0.052397], [179.074265, 0.075101], [180.08165, 0.340675], [181.08432, 0.170278], [182.089584, 0.166037], [183.091812, 0.140865], [184.095993, 0.148171], [185.101166, 0.040664], [186.090332, 0.029092], [190.070572, 0.026602], [191.073807, 0.123291], [192.080429, 0.145375], [193.087357, 0.192877], [194.060181, 0.093244], [194.088928, 0.253691], [195.092606, 0.107099], [196.081757, 0.118418], [197.099548, 0.041129], [202.078049, 0.034165], [203.077957, 0.04128], [204.081299, 0.37177], [205.087158, 0.241664], [206.094498, 0.287247], [207.099258, 0.175771], [208.104919, 0.170099], [209.107788, 0.058474], [212.07457, 0.035583], [214.086044, 0.028706], [215.082657, 0.027349], [216.081131, 0.112541], [217.088074, 0.590733], [218.094696, 0.472547], [219.099503, 0.241712], [220.108734, 0.239172], [221.110687, 0.195113], [222.119522, 0.12833], [223.122131, 0.062082], [226.086349, 0.071027], [228.084198, 0.040927], [228.10199, 0.156375], [229.088165, 0.040433], [229.103851, 0.039302], [230.096237, 0.360247], [231.102692, 0.376891], [232.110153, 0.478149], [233.113754, 0.231979], [234.122528, 0.190665], [235.123322, 0.106836], [236.130676, 0.052604], [238.087723, 0.09005], [239.091278, 0.030622], [241.090637, 0.035523], [242.096024, 0.06532], [243.101761, 0.096206], [244.108978, 0.145542], [245.110687, 0.180797], [246.124725, 0.381079], [247.12851, 0.268879], [248.130447, 0.148054], [249.134674, 0.104945], [250.125946, 0.104674], [251.128036, 0.030448], [252.109589, 0.054089], [255.109955, 0.026288], [257.110779, 0.025029], [258.122803, 0.100356], [259.123291, 0.134601], [260.126953, 0.135036], [261.135132, 0.105532], [262.129791, 0.057377], [263.135864, 0.047788], [264.130432, 0.085174], [265.126495, 0.033926], [266.120026, 0.040264], [273.123413, 0.032838], [274.122742, 0.086528], [275.152924, 0.225786], [276.155762, 0.090569], [277.156036, 0.038927], [278.124451, 0.059773], [279.123016, 0.04205], [280.131989, 0.056288], [281.135864, 0.025691], [287.11969, 0.02526], [288.124176, 0.03407], [290.120239, 0.031899], [291.143433, 0.05056], [292.134766, 0.091455], [293.149231, 0.045372], [294.151031, 0.027117], [303.149078, 0.146288], [304.147095, 0.060029], [305.1362, 0.036582], [306.147797, 0.140961], [307.154846, 0.072635], [308.162415, 0.029482], [321.159302, 0.061388], [322.1633, 0.026504], [335.17511, 0.306395], [336.178406, 0.102212], [352.154663, 0.034297], [353.180115, 0.027647], [366.170258, 0.202516], [367.173584, 0.068459], [395.196289, 0.355938], [396.199921, 0.124847]], "ms2_explained_intensity": 0.7609}, {"metadata": {"COMPOUND_NAME": "Akuammine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.197000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OC1=CC2=C(N(C)[C@]3(OC[C@]45C(OC)=O)[C@@]24CCN6[C@@]3([H])C[C@H]5/C(C6)=C\\C)C=C1", "INCHI": "InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474612", "EXTRACTSCAN": "53", "SCANS": "53", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "53", "FORMULA": "C22H26N2O4", "INCHIAUX": "YILKZADAWNUTTB-QLWRWLBVSA-N", "SELFIES": "[O][C][=C][C][=C][Branch2][Ring2][O][N][Branch1][C][C][C@][Branch1][#Branch2][O][C][C@][C][Branch1][Ring1][O][C][=O][C@@][Ring1][=N][Ring1][=Branch1][C][C][N][C@@][Ring1][=N][Branch1][C][H][C][C@H1][Ring1][=N][/C][Branch1][Ring2][C][Ring1][#Branch1][=C][\\C][C][=C][Ring2][Ring1][N]", "SPLASH": "splash10-0002-0691000000-c2b343289691f0dc2bd3"}, "peaks": [[103.054222, 0.058311], [105.069633, 0.110174], [106.066345, 0.085026], [107.069412, 0.029741], [107.075462, 0.030217], [107.084488, 0.03908], [108.080811, 0.054587], [115.054108, 0.098163], [116.054688, 0.042783], [117.060799, 0.097787], [118.065094, 0.047088], [119.072334, 0.025376], [120.08078, 0.050675], [122.09597, 0.136757], [124.11145, 0.024599], [127.054176, 0.051495], [128.05954, 0.04621], [129.067429, 0.039131], [130.06543, 0.063863], [131.063004, 0.067665], [132.078903, 0.075753], [133.056503, 0.025925], [133.06424, 0.031829], [134.060181, 0.033333], [134.094406, 0.038882], [136.11026, 0.025802], [141.067108, 0.028016], [142.066132, 0.027263], [143.07254, 0.032491], [144.076202, 0.056961], [145.060791, 0.025161], [146.060822, 0.103556], [147.067673, 0.105451], [148.074051, 0.038229], [152.060623, 0.032374], [153.066696, 0.027019], [154.065247, 0.098421], [155.071701, 0.055548], [156.079102, 0.039026], [158.062195, 0.058811], [159.067841, 0.156869], [160.075287, 0.551345], [161.079544, 0.112013], [162.08551, 0.039806], [165.069153, 0.031679], [166.067749, 0.030135], [167.073685, 0.112437], [168.079636, 0.106311], [169.079849, 0.042974], [170.062698, 0.061008], [170.09317, 0.043302], [171.070206, 0.043657], [172.076614, 0.181959], [173.08287, 0.24506], [174.05542, 0.029456], [174.089874, 0.323343], [175.065491, 0.026988], [175.077972, 0.03034], [175.093155, 0.025905], [178.069351, 0.032087], [179.075668, 0.029287], [180.080154, 0.073185], [181.085449, 0.073314], [182.061005, 0.049453], [182.086929, 0.055682], [183.06778, 0.335605], [184.074387, 0.359328], [185.080246, 0.133169], [186.089767, 0.152209], [187.09314, 0.067773], [188.102722, 0.173544], [189.104935, 0.03323], [190.085922, 0.140724], [191.074127, 0.034599], [191.087173, 0.027891], [192.080368, 0.063552], [193.08757, 0.061375], [194.094376, 0.087407], [195.075165, 0.059441], [196.075806, 0.274495], [197.082458, 0.366657], [198.089615, 0.381695], [199.090546, 0.157598], [200.090469, 0.030201], [200.099045, 0.17287], [201.10759, 0.090805], [204.080429, 0.084964], [205.086349, 0.053832], [206.091873, 0.050724], [207.071472, 0.09129], [208.077835, 0.103877], [208.09816, 0.046999], [209.084686, 0.167339], [210.090881, 0.3323], [211.095703, 0.150611], [212.100861, 0.08776], [213.100616, 0.049677], [214.090454, 0.101568], [216.06778, 0.056003], [216.099136, 0.112312], [217.086227, 0.027209], [218.093048, 0.077777], [219.09465, 0.030244], [220.077667, 0.22997], [221.082916, 0.376172], [222.090317, 0.375268], [223.097397, 0.345394], [224.087433, 0.066431], [224.102585, 0.203017], [225.103302, 0.082992], [226.096725, 0.024842], [226.105698, 0.0295], [232.079849, 0.044407], [232.095703, 0.082917], [233.083923, 0.076102], [234.091064, 0.174274], [235.096909, 0.17292], [236.10582, 0.483747], [237.111969, 0.296345], [238.120071, 0.36311], [239.122803, 0.102024], [244.086884, 0.034858], [246.092422, 0.056481], [247.098022, 0.197843], [248.102371, 0.170515], [249.104431, 0.134711], [250.107758, 0.113986], [250.119461, 0.063927], [251.1185, 0.114832], [252.130859, 0.216854], [253.132034, 0.063662], [255.089798, 0.036835], [258.101196, 0.056292], [259.094055, 0.030701], [260.124359, 0.038446], [261.108429, 0.028642], [262.12146, 0.133336], [263.120789, 0.159616], [264.108887, 0.228896], [265.119568, 0.117232], [266.115784, 0.228112], [267.119263, 0.062275], [268.103149, 0.048276], [268.129028, 0.050284], [276.120361, 0.065075], [277.127869, 0.04059], [278.121704, 0.078907], [279.135803, 0.17148], [280.133545, 0.274746], [281.106628, 0.077742], [281.134583, 0.085697], [282.114227, 0.111163], [283.117981, 0.064221], [290.117401, 0.043313], [293.160614, 0.03071], [294.150635, 0.029603], [296.127106, 1.0], [297.131195, 0.270062], [298.137878, 0.06223], [308.128448, 0.086619], [309.133453, 0.026741], [310.142761, 0.050196], [312.157532, 0.035529], [321.158844, 0.06204], [322.153229, 0.039274], [340.153931, 0.305784], [341.157074, 0.102194], [353.184845, 0.04204], [383.196106, 0.483219], [384.199158, 0.174705], [385.201385, 0.030596]], "ms2_explained_intensity": 0.7918}, {"metadata": {"COMPOUND_NAME": "Alloyohimbine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@@]3([H])C1)C4=C2C5=C(N4)C=CC=C5", "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/t12-,15+,17+,18+,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474613", "EXTRACTSCAN": "54", "SCANS": "54", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "54", "FORMULA": "C21H26N2O3", "INCHIAUX": "BLGXFZZNTVWLAY-FJDMERLMSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring1][P][C][C@@][Branch1][S][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][H][C@@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-803eb10afaee7bc0911f"}, "peaks": [[115.054329, 0.115774], [116.058174, 0.030588], [117.068367, 0.187668], [118.069221, 0.037182], [127.054512, 0.086019], [128.056213, 0.0442], [130.06572, 0.050764], [134.096649, 0.025364], [143.073212, 0.170712], [144.080978, 1.0], [144.187576, 0.056804], [145.084244, 0.157849], [180.102295, 0.030231], [194.11795, 0.029641], [212.12912, 0.044172], [355.203278, 0.039445]], "ms2_explained_intensity": 0.7516}, {"metadata": {"COMPOUND_NAME": "Alpha-colubrine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "365.186000", "EXACTMASS": "364.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@@]2([H])[C@@]([C@@]3([H])C[C@@H]4N(CC5)CC3=CCO2)([H])[C@@]6([H])[C@]45C7=CC=C(OC)C=C7N61", "INCHI": "InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474614", "EXTRACTSCAN": "55", "SCANS": "56", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "56", "FORMULA": "C22H24N2O3", "INCHIAUX": "CAPUGADOGHKUQS-JPPAUQSISA-N", "SELFIES": "[O][=C][C][C@@][Branch1][C][H][C@@][Branch2][Ring1][Branch1][C@@][Branch1][C][H][C][C@@H1][N][Branch1][Ring1][C][C][C][C][Ring1][=Branch2][=C][C][O][Ring1][#C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][N][Ring2][Ring1][=C]", "SPLASH": "splash10-014i-0977000000-cd19905ffca1716994c2"}, "peaks": [[106.064621, 0.065385], [108.080032, 0.046769], [116.059921, 0.024874], [117.059349, 0.027493], [122.059929, 0.040654], [124.074883, 0.026014], [127.053459, 0.02669], [142.064651, 0.037673], [143.072235, 0.126594], [144.059097, 0.134397], [145.060028, 0.031636], [148.074738, 0.035948], [154.06488, 0.103963], [155.072113, 0.152746], [156.076263, 0.031096], [159.078873, 0.066914], [160.07663, 0.044599], [167.072388, 0.038566], [170.060196, 0.063104], [171.067505, 0.135172], [172.072311, 0.032731], [180.080048, 0.024811], [181.084534, 0.027216], [182.062668, 0.036539], [183.067551, 0.074987], [184.073349, 0.029171], [186.090607, 0.391319], [187.094101, 0.069271], [196.0755, 0.039155], [197.082428, 0.040944], [198.086746, 0.049677], [199.065781, 0.069041], [204.080704, 0.036161], [205.087036, 0.03413], [206.092148, 0.026862], [207.077499, 0.027577], [209.083542, 0.024782], [210.090179, 0.037026], [214.085464, 0.459505], [214.213287, 0.02769], [215.089355, 0.091407], [221.085403, 0.025063], [224.105042, 0.05645], [233.085907, 0.031423], [234.090881, 0.047696], [235.078659, 0.039173], [236.102264, 0.045308], [237.088135, 0.034397], [248.105438, 0.034476], [250.093948, 0.067206], [251.098053, 0.030694], [252.102448, 0.146504], [253.106079, 0.039062], [264.104279, 0.082358], [265.110138, 0.025692], [276.105225, 0.029714], [291.125427, 0.030054], [292.132568, 0.05292], [294.112793, 0.240382], [295.117157, 0.066613], [302.117859, 0.031322], [320.130341, 0.058754], [337.155457, 0.114716], [338.158569, 0.038271], [365.186279, 1.0], [365.35025, 0.078566], [366.189178, 0.434858], [366.353912, 0.030899]], "ms2_explained_intensity": 0.5553}, {"metadata": {"COMPOUND_NAME": "Alpha-methylyohimbine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.217000", "EXACTMASS": "368.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](O)CC3)([H])[C@@]3([H])C1)C4=C2C5=CC(C)=CC=C5N4", "INCHI": "InChI=1S/C22H28N2O3/c1-12-3-5-17-16(9-12)14-7-8-24-11-13-4-6-19(25)20(22(26)27-2)15(13)10-18(24)21(14)23-17/h3,5,9,13,15,18-20,23,25H,4,6-8,10-11H2,1-2H3/t13-,15+,18+,19+,20?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474615", "EXTRACTSCAN": "56", "SCANS": "57", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "57", "FORMULA": "C22H28N2O3", "INCHIAUX": "GELZMWSFAYTMRI-DEQNHLMWSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring1][P][C][C@@][Branch1][S][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][H][C@@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2]", "SPLASH": "splash10-00r6-0921000000-7ac47ce354aa2cc65ebf"}, "peaks": [[103.05423, 0.099929], [105.069954, 0.133761], [106.066574, 0.137778], [107.074036, 0.227839], [108.080757, 0.200633], [109.083267, 0.029], [109.086861, 0.024826], [115.054054, 0.22928], [116.059273, 0.06331], [117.0672, 0.314283], [118.067711, 0.113052], [119.071373, 0.033258], [120.080963, 0.155217], [121.088341, 0.296317], [122.095154, 0.169983], [127.054764, 0.086979], [128.059113, 0.185364], [129.069107, 0.239163], [130.065811, 0.639162], [130.166412, 0.034841], [131.075012, 0.179911], [132.080963, 0.106246], [134.095856, 0.152698], [135.097763, 0.030283], [142.067749, 0.03771], [143.073792, 0.308647], [144.080673, 1.0], [144.186752, 0.032311], [145.084274, 0.204284], [146.09465, 0.088988], [148.110031, 0.058915], [154.066452, 0.119017], [155.072678, 0.124657], [156.08078, 0.242673], [157.087357, 0.148253], [158.0961, 0.257478], [159.100067, 0.051269], [160.111816, 0.18536], [161.116943, 0.057761], [164.107117, 0.025804], [167.073807, 0.167377], [168.08139, 0.169652], [168.08783, 0.026101], [169.082626, 0.03059], [169.087601, 0.051267], [170.095764, 0.088263], [171.099548, 0.033405], [172.107483, 0.025849], [178.118378, 0.025171], [180.082825, 0.146571], [180.097656, 0.038278], [181.087677, 0.074347], [182.095871, 0.080836], [183.096268, 0.037975], [185.107635, 0.035123], [188.107315, 0.02497], [191.074615, 0.047069], [192.080704, 0.031677], [192.103821, 0.024672], [193.089767, 0.070582], [194.099533, 0.119064], [194.114975, 0.101397], [195.102615, 0.031424], [195.112396, 0.029486], [196.109131, 0.033843], [198.112396, 0.039746], [204.082275, 0.085586], [205.087524, 0.085856], [206.099411, 0.10991], [206.116501, 0.294398], [207.105652, 0.035003], [207.12001, 0.063088], [208.115265, 0.070934], [208.127579, 0.057348], [209.12085, 0.052801], [212.127213, 0.04639], [217.088684, 0.083557], [218.096695, 0.108363], [219.1017, 0.055422], [220.117111, 0.064853], [220.131638, 0.264558], [221.116623, 0.037638], [221.132462, 0.066914], [224.127075, 0.072214], [226.143021, 0.18383], [227.145996, 0.033376], [230.097214, 0.082602], [231.102829, 0.073251], [232.111328, 0.077509], [233.117569, 0.042971], [234.125443, 0.055929], [235.127563, 0.024823], [238.141098, 0.078099], [240.159119, 0.060651], [244.111313, 0.027376], [246.126328, 0.060594], [248.14238, 0.082472], [249.144226, 0.024951], [260.14151, 0.041119], [280.13382, 0.035696], [294.148712, 0.042022], [298.142853, 0.03864], [306.148163, 0.030633], [308.163574, 0.046275], [312.159271, 0.045373], [320.167542, 0.037955], [326.175079, 0.066442], [327.176941, 0.028236], [338.176208, 0.118624], [339.177094, 0.048072], [351.204224, 0.033581], [369.216583, 0.751727], [370.219849, 0.376474], [371.22403, 0.027036]], "ms2_explained_intensity": 0.6907}, {"metadata": {"COMPOUND_NAME": "Alpha-yohimbine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.204000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@H]1[C@H](CC[C@@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=CC=C5)O)=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/t12-,15+,17+,18+,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474616", "EXTRACTSCAN": "57", "SCANS": "55", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "55", "FORMULA": "C21H26N2O3", "INCHIAUX": "BLGXFZZNTVWLAY-DIRVCLHFSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][=N][C@@H1][C@H1][Branch2][Ring2][#Branch1][C][C][C@@][Branch1][C][H][C][N][C][C][C][=C][Branch1][=C][C@][Ring1][=Branch1][Branch1][C][H][C][C@][Ring1][S][Ring1][N][H][N][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][O][=O]", "SPLASH": "splash10-0006-0900000000-2bc23fae1ccb70a9064a"}, "peaks": [[108.081207, 0.038871], [115.054642, 0.081923], [117.070274, 0.177106], [117.077515, 0.026473], [127.054665, 0.072674], [130.065506, 0.041864], [134.096756, 0.044649], [143.073578, 0.132836], [144.081482, 1.0], [144.097305, 0.05365], [144.109039, 0.056978], [192.102509, 0.037087]], "ms2_explained_intensity": 0.9373}, {"metadata": {"COMPOUND_NAME": "Alstofolinine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.159000", "EXACTMASS": "296.152", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@]2([H])CC(C3=CC=CC=C3N4C)=C4[C@]1([H])C[C@]5([H])[C@@]2([H])COC5=O", "INCHI": "InChI=1S/C18H20N2O2/c1-19-15-7-11-10-5-3-4-6-14(10)20(2)17(11)16(19)8-12-13(15)9-22-18(12)21/h3-6,12-13,15-16H,7-9H2,1-2H3/t12-,13-,15+,16+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474617", "EXTRACTSCAN": "58", "SCANS": "58", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "58", "FORMULA": "C18H20N2O2", "INCHIAUX": "KPCQTOKITJYXQO-VDERGJSUSA-N", "SELFIES": "[C][N][C@@][Branch1][C][H][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Ring1][C@][Ring1][#C][Branch1][C][H][C][C@][Branch1][C][H][C@@][Ring2][Ring1][Ring1][Branch1][C][H][C][O][C][Ring1][#Branch1][=O]", "SPLASH": "splash10-014l-0910000000-ea2b552afbcafc6d28c4"}, "peaks": [[103.054306, 0.143978], [107.072617, 0.146802], [108.081657, 0.049105], [109.028221, 0.063046], [113.038284, 0.055616], [120.080849, 0.048223], [128.050354, 0.118582], [128.061172, 0.065352], [131.073669, 0.089819], [131.083389, 0.06025], [142.063889, 0.052348], [143.072678, 0.253572], [143.080612, 0.048325], [144.080688, 0.973479], [144.088058, 0.238792], [144.099823, 0.066115], [154.0616, 0.05922], [154.066757, 0.05171], [156.078079, 0.057314], [156.080994, 0.070026], [157.088379, 0.110727], [158.096695, 0.176586], [158.105682, 0.068693], [166.080551, 0.048126], [167.073502, 1.0], [167.082245, 0.23944], [167.093307, 0.046683], [168.080994, 0.442683], [168.089966, 0.097654], [168.110916, 0.047802], [169.089249, 0.333812], [169.09671, 0.07661], [170.100555, 0.056509], [180.080978, 0.18143], [182.090439, 0.084043], [182.097107, 0.730731], [182.105759, 0.109979], [183.069305, 0.072688], [183.097656, 0.152466], [183.104919, 0.06486], [184.111374, 0.077531], [193.088104, 0.153066], [194.094254, 0.131395], [197.085175, 0.05043], [197.108856, 0.124424], [198.111938, 0.050807], [204.079575, 0.116832], [204.08931, 0.057081], [205.08342, 0.046227], [207.1082, 0.06816], [208.110535, 0.073066], [220.113403, 0.093279], [222.117126, 0.048266], [222.128769, 0.110158], [223.11261, 0.052352], [223.120529, 0.051935], [237.099625, 0.071295], [238.141495, 0.046835]], "ms2_explained_intensity": 0.861}, {"metadata": {"COMPOUND_NAME": "Alstolactone", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.175000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1C(OC[C@@]([C@@]/1([H])C2)([H])[C@@](C3)([H])N[C@]2([H])C4=C3C5=CC=CC=C5N4C)=O", "INCHI": "InChI=1S/C20H22N2O2/c1-3-11-13-8-17-19-14(12-6-4-5-7-18(12)22(19)2)9-16(21-17)15(13)10-24-20(11)23/h3-7,13,15-17,21H,8-10H2,1-2H3/b11-3+/t13-,15+,16-,17-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474618", "EXTRACTSCAN": "59", "SCANS": "59", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "59", "FORMULA": "C20H22N2O2", "INCHIAUX": "MXJZROHBCMNZRV-HEFOGRCKSA-N", "SELFIES": "[C][/C][=C][C][Branch2][Ring2][=C][O][C][C@@][Branch1][Branch2][C@@][-/Ring1][=Branch1][Branch1][C][H][C][Branch1][C][H][C@@][Branch1][C][C][Branch1][C][H][N][C@][Ring1][#Branch1][Branch1][C][H][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=O]", "SPLASH": "splash10-0frx-0910000000-85349eecfc5fe5039c84"}, "peaks": [[103.053726, 0.063732], [104.049446, 0.881414], [104.056244, 0.144171], [104.069626, 0.034317], [105.069901, 0.042098], [106.064636, 0.042841], [108.043777, 0.02788], [110.059639, 0.067043], [115.054024, 0.101229], [117.057045, 0.099615], [117.069565, 0.037046], [118.065285, 0.05783], [122.059891, 0.547725], [122.067444, 0.080207], [127.054962, 0.042751], [128.049591, 0.055308], [128.062546, 0.049364], [129.057526, 0.025905], [129.068985, 0.056794], [130.064789, 0.202145], [130.072205, 0.032175], [131.072891, 0.294252], [131.080643, 0.043619], [132.080582, 0.093259], [134.059753, 0.069531], [143.072723, 0.183547], [143.081116, 0.024976], [144.080505, 1.0], [144.088669, 0.17181], [144.108002, 0.037377], [146.096619, 0.072462], [152.061859, 0.026492], [152.069687, 0.047117], [154.065384, 0.053976], [155.072739, 0.049893], [156.080841, 0.103508], [157.088593, 0.179599], [157.096939, 0.02706], [158.0961, 0.18837], [158.104538, 0.027396], [167.072723, 0.816327], [167.081238, 0.130829], [167.093292, 0.03344], [167.102539, 0.033772], [168.08049, 0.25228], [168.089172, 0.046296], [169.088593, 0.168248], [170.096207, 0.176712], [172.11171, 0.024695], [179.07312, 0.026948], [180.080566, 0.186387], [180.08815, 0.036428], [181.088379, 0.483039], [181.098145, 0.037288], [182.096329, 0.325874], [182.104065, 0.055701], [191.072815, 0.027414], [192.080734, 0.076019], [193.088531, 0.292489], [193.097916, 0.056129], [194.096283, 0.426839], [194.106018, 0.112543], [195.091476, 0.036687], [197.083649, 0.029462], [197.107101, 0.091101], [204.08049, 0.096458], [205.088455, 0.094882], [206.096588, 0.123393], [207.10463, 0.090595], [208.111908, 0.215544], [208.121704, 0.029815], [217.088028, 0.065798], [218.096313, 0.175124], [218.10498, 0.030952], [219.103729, 0.081172], [220.075958, 0.052462], [220.112, 0.114844], [221.084167, 0.028079], [230.096695, 0.06604], [231.103714, 0.089803], [232.111755, 0.087087], [233.120453, 0.029263], [234.091461, 0.030115], [234.127823, 0.038388], [236.107224, 0.083692], [244.111603, 0.095436], [245.119919, 0.05334], [246.126572, 0.037043], [248.142944, 0.025374]], "ms2_explained_intensity": 0.9707}, {"metadata": {"COMPOUND_NAME": "Alstonerine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.191000", "EXACTMASS": "336.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@]3([H])C4=C(C5=CC=CC=C5N4C)C[C@]2([H])N3C)=O", "INCHI": "InChI=1S/C21H24N2O2/c1-12(24)16-10-25-11-17-14(16)8-20-21-15(9-19(17)22(20)2)13-6-4-5-7-18(13)23(21)3/h4-7,10,14,17,19-20H,8-9,11H2,1-3H3/t14-,17+,19-,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474619", "EXTRACTSCAN": "60", "SCANS": "60", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "60", "FORMULA": "C21H24N2O2", "INCHIAUX": "PMIRJPWEIZTLEG-KTGNWYGMSA-N", "SELFIES": "[C][C][Branch2][Ring2][S][C][=C][O][C][C@][Branch1][C][H][C@@][Ring1][#Branch1][Branch1][C][H][C][C@@][Branch1][C][H][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][H][N][Ring1][S][C][=O]", "SPLASH": "splash10-000x-0910000000-571f8eb93af8097c1c70"}, "peaks": [[103.053772, 0.043299], [105.070702, 0.095094], [106.064529, 0.072654], [107.073158, 0.258811], [107.080109, 0.034702], [108.080536, 0.157084], [108.08786, 0.038836], [115.054253, 0.109811], [117.057213, 0.113719], [117.06913, 0.056446], [118.064957, 0.052949], [120.080376, 0.060463], [121.088707, 0.152632], [122.096718, 0.059113], [123.044861, 0.087177], [128.060867, 0.033923], [129.068848, 0.036235], [130.06488, 0.092686], [131.073059, 0.363351], [131.081055, 0.063338], [132.081055, 0.126467], [133.065964, 0.033449], [135.068802, 0.032717], [136.075928, 0.053135], [136.111755, 0.090642], [142.065414, 0.037162], [143.073441, 0.205374], [143.083374, 0.044276], [144.080933, 1.0], [144.089432, 0.188586], [144.100815, 0.042121], [146.096283, 0.219859], [146.104172, 0.050132], [148.075256, 0.116016], [149.083771, 0.035836], [150.090744, 0.042372], [154.065674, 0.043141], [156.080643, 0.080301], [157.08847, 0.202201], [157.097351, 0.043026], [158.096634, 0.443663], [158.106216, 0.07025], [162.091736, 0.06557], [164.106781, 0.103086], [167.073486, 0.514007], [167.082275, 0.08612], [168.081192, 0.143931], [169.088669, 0.089057], [170.096725, 0.10718], [172.110962, 0.139346], [172.119095, 0.041334], [174.093124, 0.038006], [180.082245, 0.09262], [181.089233, 0.263134], [181.096924, 0.045077], [182.096283, 0.339188], [182.104202, 0.06601], [183.091492, 0.117572], [183.104172, 0.0378], [184.112732, 0.074438], [192.081009, 0.066728], [192.102066, 0.08227], [193.08844, 0.200789], [193.098129, 0.041009], [194.096741, 0.436732], [194.103607, 0.078938], [195.104019, 0.103703], [196.112564, 0.043546], [197.106918, 0.2077], [204.080704, 0.077542], [205.088806, 0.095512], [206.095718, 0.133137], [206.106033, 0.041161], [207.105103, 0.143654], [207.115433, 0.035959], [208.112534, 0.156431], [210.128387, 0.037053], [211.123154, 0.045886], [217.089294, 0.04162], [218.096954, 0.111326], [219.104233, 0.121857], [219.112595, 0.033014], [220.112457, 0.082526], [221.107117, 0.040271], [222.09169, 0.08456], [222.127991, 0.057739], [230.097321, 0.08238], [231.103409, 0.065481], [231.11174, 0.032002], [232.111435, 0.071392], [234.091766, 0.035306], [234.128067, 0.052347], [235.123077, 0.043078], [244.112473, 0.074215], [245.120758, 0.043475], [246.128983, 0.03325]], "ms2_explained_intensity": 0.9854}, {"metadata": {"COMPOUND_NAME": "Alstonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "349.155000", "EXACTMASS": "348.147", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC", "INCHI": "InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474620", "EXTRACTSCAN": "61", "SCANS": "62", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "62", "FORMULA": "C21H20N2O3", "INCHIAUX": "WYTGDNHDOZPMIW-RCBQFDQVSA-N", "SELFIES": "[C][C@H1][C@@H1][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring1][=Branch2][=C][Ring1][=N][C][C@@H1][Ring1][P][C][=Branch1][=Branch1][=C][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-0a4i-0090000000-09401d71727534974894"}, "peaks": [[115.0541, 0.047779], [140.049652, 0.026903], [154.065033, 0.025466], [167.060364, 0.042723], [180.080627, 0.025666], [181.07579, 0.040373], [182.083817, 0.136748], [193.075928, 0.042125], [195.091675, 0.215634], [195.100769, 0.033702], [205.076019, 0.35831], [205.085724, 0.048228], [206.083939, 1.0], [206.093018, 0.09927], [206.117203, 0.049795], [207.091812, 0.997415], [207.100952, 0.096828], [207.12532, 0.051817], [217.076157, 0.133299], [219.091721, 0.235212], [219.101318, 0.090507], [232.099487, 0.060079], [233.107269, 0.160602], [234.078552, 0.080539], [235.0867, 0.98657], [235.122131, 0.050293], [245.106995, 0.050939], [247.123138, 0.076618], [261.06601, 0.506294], [261.075775, 0.065597], [261.10318, 0.025656], [261.138733, 0.033214], [263.08139, 0.236511], [263.09201, 0.035425], [277.097321, 0.275921], [277.108093, 0.040753]], "ms2_explained_intensity": 0.9899}, {"metadata": {"COMPOUND_NAME": "Alstonine-6-methylpropionate", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "435.190000", "EXACTMASS": "435.191", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1=CO[C@@H](C)[C@@]2([H])C[N+](C=C(CCC(OC)=O)C3=C4NC5=C3C=CC=C5)=C4C[C@@]21[H])OC", "INCHI": "InChI=1S/C25H26N2O5/c1-14-18-12-27-11-15(8-9-22(28)30-2)23-16-6-4-5-7-20(16)26-24(23)21(27)10-17(18)19(13-32-14)25(29)31-3/h4-7,11,13-14,17-18H,8-10,12H2,1-3H3/p+1/t14-,17-,18+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474621", "EXTRACTSCAN": "62", "SCANS": "61", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "61", "FORMULA": "C25H27N2O5+", "INCHIAUX": "CHERDKOWGPDVSA-JCGIZDLHSA-O", "SELFIES": "[O][=C][Branch2][Branch1][=Branch1][C][=C][O][C@@H1][Branch1][C][C][C@@][Branch1][C][H][C][N+1][Branch2][Ring1][#Branch2][C][=C][Branch1][=Branch2][C][C][C][Branch1][Ring1][O][C][=O][C][=C][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][=N][H][O][C]", "SPLASH": "splash10-014j-0091000000-46dc87004e160da60f35"}, "peaks": [[167.070374, 0.03084], [168.078705, 0.028084], [180.078842, 0.030675], [191.071411, 0.048494], [192.078171, 0.080305], [193.08165, 0.030317], [195.090118, 0.111959], [205.075531, 0.040895], [206.082718, 0.165746], [207.08931, 0.118091], [208.096832, 0.061354], [218.082642, 0.238767], [219.090363, 1.0], [220.096466, 0.465975], [221.101929, 0.088355], [230.082993, 0.029847], [231.089615, 0.12016], [232.097336, 0.164574], [233.105072, 0.198506], [234.106796, 0.063607], [243.090408, 0.043816], [245.105057, 0.046843], [246.081131, 0.055476], [247.085449, 0.606729], [248.089584, 0.165935], [260.098145, 0.075153], [261.101135, 0.472917], [262.104095, 0.114397], [273.109161, 0.026125], [275.080139, 0.133312], [276.085815, 0.066657], [289.095734, 0.20884], [290.101929, 0.169515], [291.10614, 0.0442], [292.118317, 0.104722], [293.126495, 0.262702], [294.13028, 0.068077], [305.12674, 0.090654], [306.130249, 0.027754], [307.1409, 0.034225], [317.090515, 0.071242], [319.138824, 0.029163], [320.118805, 0.030028], [321.121643, 0.06085], [333.15625, 0.037692], [347.101746, 0.17201], [348.10434, 0.047215], [349.116364, 0.187826], [350.120026, 0.052881], [363.13208, 0.163436], [364.134583, 0.047975], [375.167419, 0.026376]]}, {"metadata": {"COMPOUND_NAME": "Alstophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.201000", "EXACTMASS": "366.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C)C1=COC[C@@]([C@@]1([H])C2)([H])[C@@](C3)([H])N(C)[C@]2([H])C4=C3C(C=C5)=C(C=C5OC)N4C", "INCHI": "InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474622", "EXTRACTSCAN": "63", "SCANS": "63", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "63", "FORMULA": "C22H26N2O3", "INCHIAUX": "XFPCHWBAIJUKFN-MTOHEIAKSA-N", "SELFIES": "[O][=C][Branch1][C][C][C][=C][O][C][C@@][Branch1][Branch2][C@@][Ring1][=Branch1][Branch1][C][H][C][Branch1][C][H][C@@][Branch1][C][C][Branch1][C][H][N][Branch1][C][C][C@][Ring1][Branch2][Branch1][C][H][C][=C][Ring1][Branch2][C][Branch1][Ring1][C][=C][=C][Branch1][#Branch1][C][=C][Ring1][Ring2][O][C][N][Ring1][O][C]", "SPLASH": "splash10-05fr-0920000000-c828a5086327bdac64ae"}, "peaks": [[105.069778, 0.101213], [107.072815, 0.202017], [108.080956, 0.262343], [117.056801, 0.083958], [120.08094, 0.148389], [121.089088, 0.193128], [122.096748, 0.214682], [123.044502, 0.066113], [131.073029, 0.411687], [131.079865, 0.070177], [132.080368, 0.163387], [133.065094, 0.065557], [134.059875, 0.117322], [136.075302, 0.061563], [136.113251, 0.110193], [144.080215, 0.060072], [145.08844, 0.138297], [146.060333, 0.060553], [146.096176, 0.326345], [148.075333, 0.217167], [148.082855, 0.055258], [149.08461, 0.093217], [150.091461, 0.206831], [151.075882, 0.110145], [156.080276, 0.057021], [159.067978, 0.542443], [159.078156, 0.070202], [160.075745, 0.128492], [161.082977, 0.09189], [162.090424, 0.068962], [164.106888, 0.164917], [168.08136, 0.115268], [169.089508, 0.05944], [172.076492, 0.051603], [173.083221, 0.102126], [174.091873, 1.0], [174.10144, 0.148836], [180.08075, 0.051768], [181.089127, 0.127015], [182.059662, 0.094421], [184.076767, 0.058866], [185.084229, 0.062375], [186.091263, 0.085994], [187.098328, 0.129384], [188.107849, 0.241491], [192.102203, 0.070374], [194.096283, 0.115543], [195.10463, 0.051779], [196.075119, 0.156618], [197.084015, 0.149128], [198.091614, 0.079433], [199.097382, 0.062789], [200.105865, 0.088108], [202.123398, 0.091024], [206.096588, 0.092041], [207.10408, 0.078498], [208.075363, 0.056546], [210.092178, 0.112851], [211.099365, 0.066937], [212.106552, 0.139971], [213.102676, 0.088977], [218.096848, 0.055842], [222.091293, 0.148468], [223.100388, 0.119465], [224.107971, 0.158125], [226.110596, 0.066115], [227.118988, 0.086709], [232.112091, 0.060768], [237.115219, 0.133759], [238.124771, 0.094834], [248.105545, 0.065964], [250.123611, 0.099604], [251.118637, 0.071318], [262.121918, 0.116987]], "ms2_explained_intensity": 0.9856}, {"metadata": {"COMPOUND_NAME": "Andrangine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.197000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]12CC[C@]34[C@H]1N(C[C@@H]5[C@H]2O5)CC[C@H]3C6=CC=CC=C6N4", "INCHI": "InChI=1S/C19H24N2O/c1-2-18-8-9-19-13(12-5-3-4-6-14(12)20-19)7-10-21(17(18)19)11-15-16(18)22-15/h3-6,13,15-17,20H,2,7-11H2,1H3/t13-,15+,16+,17-,18+,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474623", "EXTRACTSCAN": "64", "SCANS": "64", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "64", "FORMULA": "C19H24N2O", "INCHIAUX": "IOCNGIQAXDXGOL-XBHSAZQKSA-N", "SELFIES": "[C][C][C@][C][C][C@][C@H1][Ring1][Branch1][N][Branch1][=Branch2][C][C@@H1][C@H1][Ring1][=Branch2][O][Ring1][Ring1][C][C][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P]", "SPLASH": "splash10-00lu-0910000000-42c246d29caa04bce5d3"}, "peaks": [[103.054146, 0.076076], [104.049461, 0.040198], [105.069786, 0.113944], [106.065163, 0.36077], [106.07209, 0.05049], [107.072952, 0.081278], [107.085503, 0.056614], [108.080849, 0.117545], [110.060165, 0.036255], [110.096489, 0.037087], [115.054451, 0.158876], [116.062027, 0.026179], [117.057411, 0.207373], [117.069847, 0.19875], [117.077507, 0.038065], [118.065254, 0.333621], [118.072708, 0.056637], [119.07299, 0.10298], [119.085182, 0.034699], [120.080757, 0.18911], [120.088135, 0.026481], [121.088432, 0.051017], [122.096687, 0.115923], [127.05442, 0.097264], [128.0495, 0.059149], [128.062027, 0.069258], [129.070084, 0.097216], [130.065216, 1.0], [130.072678, 0.147804], [130.091522, 0.038682], [131.073135, 0.164814], [131.084732, 0.054423], [132.081009, 0.32819], [132.088806, 0.050734], [133.088699, 0.089423], [134.096603, 0.135997], [135.104385, 0.039224], [136.112167, 0.051718], [142.065201, 0.037252], [143.072891, 0.305307], [143.080994, 0.053213], [144.080994, 0.822354], [144.088959, 0.116789], [146.09668, 0.077204], [148.075607, 0.316094], [148.084244, 0.042767], [148.112183, 0.205594], [148.11882, 0.040896], [150.128098, 0.053754], [154.065292, 0.08031], [155.060699, 0.039318], [155.072617, 0.075874], [156.080917, 0.18937], [156.089722, 0.025162], [157.08876, 0.065188], [158.09671, 0.149014], [160.112152, 0.195384], [160.120544, 0.035322], [167.072937, 0.265591], [167.081345, 0.044972], [168.080826, 0.531485], [168.089645, 0.079784], [169.07634, 0.039312], [170.096344, 0.121053], [171.091187, 0.033986], [178.122833, 0.149204], [180.080826, 0.313569], [180.089249, 0.04679], [181.088501, 0.106365], [182.09639, 0.26047], [182.105698, 0.042575], [183.092026, 0.053198], [184.111618, 0.030333], [192.080856, 0.034535], [193.088318, 0.086384], [194.096344, 0.441256], [194.105286, 0.064695], [195.104263, 0.13469], [195.11348, 0.025999], [196.112, 0.100024], [197.106857, 0.042515], [205.088608, 0.027623], [206.083725, 0.029749], [206.096191, 0.070328], [207.091446, 0.071708], [207.103851, 0.029578], [208.09964, 0.042348], [208.111771, 0.107286], [209.107544, 0.121173], [209.117935, 0.030449], [210.127686, 0.113872], [212.143433, 0.027187], [218.09639, 0.039399], [219.091324, 0.049243], [220.099152, 0.050311], [220.111923, 0.047328], [221.107147, 0.182129], [221.117981, 0.047416], [222.126434, 0.025575], [223.123062, 0.049479], [225.137894, 0.033882], [232.112106, 0.025947], [233.107437, 0.032066], [234.115158, 0.029913], [234.127197, 0.036729], [235.123276, 0.064695], [239.118088, 0.035981], [247.122086, 0.041139], [249.138748, 0.169529], [249.149261, 0.031054], [261.138916, 0.029078], [263.154419, 0.034644]], "ms2_explained_intensity": 0.9187}, {"metadata": {"COMPOUND_NAME": "Andranginine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "335.175000", "EXACTMASS": "334.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C([C@@]12[C@](C3=CCC2)([H])N(CC=C3)CCC4=C1NC5=CC=CC=C54)OC", "INCHI": "InChI=1S/C21H22N2O2/c1-25-20(24)21-11-4-6-14-7-5-12-23(19(14)21)13-10-16-15-8-2-3-9-17(15)22-18(16)21/h2-3,5-9,19,22H,4,10-13H2,1H3/t19-,21-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474624", "EXTRACTSCAN": "65", "SCANS": "65", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "65", "FORMULA": "C21H22N2O2", "INCHIAUX": "UIYPJGBLADKALM-TZIWHRDSSA-N", "SELFIES": "[O][=C][Branch2][Ring2][#Branch1][C@][C@][Branch1][#Branch1][C][=C][C][C][Ring1][=Branch1][Branch1][C][H][N][Branch1][=Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C]", "SPLASH": "splash10-014i-0910000000-0a0c6aad6a0dbaae3892"}, "peaks": [[103.054337, 0.036819], [104.05024, 0.056107], [105.057854, 0.19803], [105.064651, 0.035378], [106.065689, 0.119488], [115.054985, 0.432537], [115.062469, 0.050605], [117.070412, 0.055926], [118.065796, 0.05918], [120.081039, 0.025636], [127.055611, 0.046023], [128.050201, 0.125427], [128.062592, 0.143234], [128.070007, 0.026566], [129.07045, 0.120625], [130.065826, 0.317706], [130.073212, 0.0574], [132.0811, 0.109252], [132.087311, 0.027223], [140.049698, 0.040607], [141.070145, 0.130642], [142.065659, 0.673033], [142.073166, 0.142291], [142.08429, 0.033382], [142.091827, 0.030356], [143.086166, 0.074052], [144.081589, 0.243761], [144.0896, 0.053332], [153.070953, 0.030395], [154.065781, 0.203896], [154.074158, 0.050242], [155.073898, 0.257935], [155.081726, 0.049972], [156.081497, 0.101019], [157.077118, 0.174573], [157.085876, 0.040187], [158.084213, 0.074231], [167.073639, 0.495495], [167.082108, 0.124231], [167.094452, 0.033489], [168.081436, 1.0], [168.089386, 0.198335], [168.105881, 0.046216], [170.060074, 0.048272], [170.096909, 0.448049], [170.106583, 0.091542], [170.126678, 0.024604], [180.081619, 0.088392], [181.088608, 0.033273], [183.068024, 0.02641], [196.077454, 0.070539], [198.091583, 0.030451], [204.081848, 0.04352], [205.088348, 0.035689], [208.112411, 0.025593], [217.088882, 0.073437], [217.098022, 0.028393], [218.096909, 0.061142], [219.091675, 0.039942], [230.09729, 0.110441], [231.104752, 0.069955], [232.100616, 0.054062], [232.110413, 0.035148], [233.108231, 0.031352], [242.096329, 0.033924], [243.105164, 0.041958], [245.107758, 0.170168], [245.11882, 0.032626], [246.127747, 0.047182], [247.123337, 0.053975], [259.123169, 0.1532], [259.130859, 0.090192], [273.137695, 0.025645], [275.155426, 0.028598]], "ms2_explained_intensity": 0.956}, {"metadata": {"COMPOUND_NAME": "Angustilobine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.170000", "EXACTMASS": "338.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@]12COCC=C3CN(Cc(c2[nH]4)c5c4cccc5)CC[C@]13[H])=O", "INCHI": "InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3/t16-,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474625", "EXTRACTSCAN": "66", "SCANS": "66", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "66", "FORMULA": "C20H22N2O3", "INCHIAUX": "IFPNVCKONQNHIZ-JXFKEZNVSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][#Branch1][C@][C][O][C][C][=C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][Branch1][=C][Ring1][O][NH1][C][=C][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][Branch1][Ring1][S][H][=O]", "SPLASH": "splash10-0a6r-0900000000-22cd6ed8ed647a740845"}, "peaks": [[106.065254, 0.097039], [108.080757, 0.045086], [109.088211, 0.033989], [115.054779, 0.079309], [116.049812, 0.03752], [118.064758, 0.037573], [122.060249, 0.050923], [124.075569, 0.045454], [127.05397, 0.055128], [128.062271, 0.168997], [128.070816, 0.035812], [129.070129, 0.610227], [129.077866, 0.09652], [129.092117, 0.026713], [132.080414, 0.026304], [142.064255, 0.100256], [144.080612, 0.057675], [148.075684, 0.032622], [154.06514, 0.126381], [154.074432, 0.027566], [155.073395, 0.068496], [156.080856, 1.0], [156.089264, 0.166442], [156.105621, 0.045823], [167.073395, 0.03338], [170.060333, 0.089455], [180.080994, 0.033957], [181.089676, 0.024737], [192.081131, 0.027873], [193.088303, 0.038286], [194.096542, 0.041627], [206.096558, 0.040416], [208.11264, 0.037752], [218.096329, 0.029861], [220.112106, 0.02741]], "ms2_explained_intensity": 0.9869}, {"metadata": {"COMPOUND_NAME": "Angustilongine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "707.414000", "EXACTMASS": "706.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN([C@@]([C@@]1([H])[C@@]([C@@]([C@H](C)C2=C(OC)C=C3C([C@@]4([C@@H]5C(OC)=O)C([C@@](C[C@]5([H])/C(C6)=C\\C)([H])N6CC4)N3C)=C2)([H])[C@@H](O)OC1)([H])C7)([H])C8)[C@]7([H])C9=C8C%10=CC=CC=C%10N9C", "INCHI": "InChI=1S/C43H54N4O5/c1-8-23-20-47-14-13-43-30-15-25(36(50-6)19-33(30)46(5)40(43)35(47)16-26(23)38(43)42(49)51-7)22(2)37-27-17-34-39-28(24-11-9-10-12-31(24)45(39)4)18-32(44(34)3)29(27)21-52-41(37)48/h8-12,15,19,22,26-27,29,32,34-35,37-38,40-41,48H,13-14,16-18,20-21H2,1-7H3/b23-8-/t22-,26-,27-,29-,32+,34+,35+,37+,38?,40?,41+,43+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474626", "EXTRACTSCAN": "67", "SCANS": "67", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "67", "FORMULA": "C43H54N4O5", "INCHIAUX": "VBKLBFOJXKOOOC-UUDGNBAGSA-N", "SELFIES": "[C][N][Branch2][Branch2][#Branch1][C@@][Branch2][#Branch1][#C][C@@][Branch1][C][H][C@@][Branch2][#Branch1][Ring1][C@@][Branch2][=Branch1][Ring1][C@H1][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring2][#C][C@@][Branch1][Branch2][C@@H1][C][Branch1][Ring1][O][C][=O][C][Branch2][Ring1][N][C@@][Branch1][=C][C][C@][Ring1][=Branch2][Branch1][C][H][/C][Branch1][C][C][=C][\\C][Branch1][C][H][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][Branch1][C][H][C@@H1][Branch1][C][O][O][C][Ring2][Ring2][Branch2][Branch1][C][H][C][Branch1][C][H][C][C@][Ring1][Ring2][Branch1][C][H][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-0002-0219000200-682418ed9f1db5328326"}, "peaks": [[108.079491, 0.047524], [108.082764, 0.03926], [109.065567, 0.028561], [122.095825, 0.037688], [123.099792, 0.05606], [136.073563, 0.038928], [136.11171, 0.072702], [148.076935, 0.027673], [168.100586, 0.094338], [182.098679, 0.027434], [199.125992, 0.026879], [214.120972, 0.037263], [216.138153, 0.038786], [228.139465, 0.044263], [235.097, 0.025468], [260.127167, 0.091395], [264.137756, 0.029228], [265.107513, 0.026811], [265.144104, 0.028383], [266.152313, 0.034333], [292.168701, 0.053208], [303.184845, 0.028872], [321.196106, 0.175555], [321.208527, 0.043873], [324.15509, 0.034762], [324.161011, 0.04589], [324.165497, 0.032192], [326.170563, 0.03685], [336.213684, 0.024973], [351.179016, 0.027811], [352.189362, 0.063252], [363.209503, 0.062037], [367.196533, 0.063435], [367.210602, 0.028994], [369.212585, 0.026011], [395.194824, 0.026188], [395.232635, 1.0], [395.248322, 0.187287], [395.265106, 0.060606], [395.277466, 0.043621], [679.382019, 0.03607], [679.396606, 0.024853], [707.392395, 0.036731], [707.414124, 0.415333], [707.452393, 0.026772], [707.461426, 0.027434], [708.430176, 0.029144]], "ms2_explained_intensity": 0.7916}, {"metadata": {"COMPOUND_NAME": "Angustilongine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "675.386000", "EXACTMASS": "674.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN([C@@]([C@@]1([H])[C@@]([C@@]2([H])[C@@](OC(C=C3C(C4([C@]5([H])C(OC)=O)[C@@]([C@@](C[C@]5([H])/C(C6)=C\\C)([H])N6CC4)([H])N3C)=C7)=C7[C@H]2C)([H])OC1)([H])C8)([H])C9)[C@]8([H])C%10=C9C%11=CC=CC=C%11N%10C", "INCHI": "InChI=1S/C42H50N4O4/c1-7-22-19-46-13-12-42-29-14-24-21(2)36-26-16-33-38-27(23-10-8-9-11-30(23)44(38)4)17-31(43(33)3)28(26)20-49-41(36)50-35(24)18-32(29)45(5)39(42)34(46)15-25(22)37(42)40(47)48-6/h7-11,14,18,21,25-26,28,31,33-34,36-37,39,41H,12-13,15-17,19-20H2,1-6H3/b22-7-/t21-,25-,26-,28-,31+,33+,34+,36+,37?,39?,41+,42?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474627", "EXTRACTSCAN": "68", "SCANS": "68", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "68", "FORMULA": "C42H50N4O4", "INCHIAUX": "QMDRJCLJQMUIBN-PUYKHPGVSA-N", "SELFIES": "[C][N][Branch2][Branch2][=N][C@@][Branch2][Branch2][Branch1][C@@][Branch1][C][H][C@@][Branch2][#Branch1][=Branch2][C@@][Branch1][C][H][C@@][Branch2][=Branch1][=Branch2][O][C][Branch2][Branch1][N][C][=C][C][Branch2][Branch1][Branch1][C][Branch1][O][C@][Branch1][C][H][C][Branch1][Ring1][O][C][=O][C@@][Branch2][Ring1][N][C@@][Branch1][=C][C][C@][Ring1][#Branch2][Branch1][C][H][/C][Branch1][C][C][=C][\\C][Branch1][C][H][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][Branch1][C][H][N][Ring2][Ring1][Branch2][C][=C][=C][Ring1][C][C@H1][Ring2][Ring2][C][C][Branch1][C][H][O][C][Ring2][Ring2][=Branch2][Branch1][C][H][C][Branch1][C][H][C][C@][Ring1][Ring2][Branch1][C][H][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-003r-0948005000-a3a4bcb88ae5acf0450e"}, "peaks": [[105.067413, 0.024781], [108.081772, 0.213173], [108.089493, 0.033136], [109.064842, 0.071703], [110.068588, 0.026032], [110.096024, 0.06057], [113.078926, 0.024982], [122.096527, 0.10604], [123.100151, 0.058948], [124.074348, 0.11285], [124.077988, 0.048819], [124.08316, 0.029358], [136.074112, 0.09369], [136.110443, 0.101202], [136.113297, 0.080201], [136.119476, 0.030266], [142.066757, 0.03136], [144.080658, 0.071856], [144.087616, 0.029534], [146.0961, 0.029301], [146.098572, 0.038431], [148.081848, 0.02582], [158.095016, 0.086963], [158.098297, 0.048193], [159.103821, 0.029859], [166.084793, 0.049617], [166.08844, 0.036826], [168.102432, 0.234805], [168.11203, 0.045669], [170.09697, 0.038061], [172.109756, 0.046003], [176.105362, 0.032384], [181.090164, 0.036455], [182.095871, 0.137952], [182.104889, 0.028875], [184.112381, 0.046222], [186.091202, 0.044198], [193.106796, 0.025865], [194.095734, 0.064329], [194.117599, 0.038866], [195.104355, 0.046884], [197.10585, 0.130022], [197.116608, 0.041063], [199.121948, 0.087453], [200.108292, 0.044823], [213.116211, 0.038299], [213.136734, 0.056121], [214.121719, 0.055669], [214.128616, 0.030006], [222.129684, 0.048604], [224.107224, 0.034847], [225.126373, 0.025092], [225.138687, 0.041763], [226.12175, 0.057403], [238.120209, 0.042025], [238.124619, 0.090373], [244.099014, 0.092854], [244.105713, 0.027326], [246.114731, 0.099489], [252.136398, 0.059171], [252.14743, 0.033461], [259.119995, 0.033593], [264.138885, 0.053569], [264.14505, 0.031394], [268.133911, 0.0259], [272.124908, 0.047454], [275.144684, 0.028333], [277.168243, 0.025384], [278.119446, 0.049864], [278.1539, 0.055087], [278.163635, 0.02467], [284.126312, 0.027049], [290.177521, 0.034804], [296.12793, 0.028674], [310.143097, 0.04672], [310.151215, 0.039287], [312.156158, 0.030843], [312.162262, 0.046109], [321.186249, 0.025204], [321.196167, 0.328541], [321.203247, 0.117004], [321.21582, 0.029628], [326.137299, 0.032897], [327.154297, 0.027105], [338.172089, 0.106063], [338.176483, 0.061052], [349.191284, 0.103965], [350.173279, 0.028104], [352.190765, 0.055901], [352.202576, 0.028346], [353.186462, 0.136769], [353.199188, 0.030635], [359.211456, 0.027804], [380.208588, 0.024737], [381.218353, 0.958805], [381.234589, 0.159388], [381.248657, 0.043128], [381.260101, 0.071696], [397.229034, 0.034512], [406.21991, 0.027164], [407.234558, 0.046727], [420.203979, 0.028379], [486.277649, 0.03179], [491.248138, 0.024681], [495.283325, 0.041063], [509.24646, 0.030165], [538.266052, 0.032078], [540.286682, 0.072169], [554.300171, 0.028317], [568.311401, 0.026234], [572.297119, 0.032676], [632.350769, 0.076661], [643.367554, 0.027305], [644.346863, 0.036238], [646.354065, 0.027094], [647.360718, 0.114973], [658.371582, 0.031324], [675.390015, 1.0], [675.405884, 0.244746], [675.430298, 0.053728], [675.448181, 0.053465]], "ms2_explained_intensity": 0.7635}, {"metadata": {"COMPOUND_NAME": "Angustilongine K", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "677.404000", "EXACTMASS": "676.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN([C@@]([C@@](CO)([H])[C@@]([C@@](C(C)=O)([H])CC1=CC2=C(C3=C([C@@](C[C@]4([H])/C(C5)=C\\C)([H])N5[C@H]([C@]4([H])CO)C3)N2C)C=C1OC)([H])C6)([H])C7)[C@]6([H])C8=C7C9=CC=CC=C9N8C", "INCHI": "InChI=1S/C42H52N4O4/c1-7-23-19-46-37-17-31-29-18-40(50-6)24(13-35(29)45(5)42(31)39(46)14-27(23)32(37)20-47)12-26(22(2)49)28-15-38-41-30(16-36(43(38)3)33(28)21-48)25-10-8-9-11-34(25)44(41)4/h7-11,13,18,26-28,32-33,36-39,47-48H,12,14-17,19-21H2,1-6H3/b23-7-/t26-,27+,28-,32+,33+,36-,37-,38-,39-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474628", "EXTRACTSCAN": "69", "SCANS": "69", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "69", "FORMULA": "C42H52N4O4", "INCHIAUX": "HQSMXYNYJRWMRB-LJWUJUOSSA-N", "SELFIES": "[C][N][Branch2][#Branch1][S][C@@][Branch2][#Branch1][Branch2][C@@][Branch1][Ring1][C][O][Branch1][C][H][C@@][Branch2][=Branch1][Branch2][C@@][Branch1][=Branch1][C][Branch1][C][C][=O][Branch1][C][H][C][C][=C][C][=C][Branch2][Ring2][=C][C][=C][Branch2][Ring2][Ring2][C@@][Branch1][N][C][C@][Branch1][C][H][/C][Branch1][C][C][=C][\\C][Branch1][C][H][N][Ring1][Branch1][C@H1][Branch1][=Branch2][C@][Ring1][#Branch2][Branch1][C][H][C][O][C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][H][C][Branch1][C][H][C][C@][Ring1][Ring2][Branch1][C][H][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-0239000000-33c383009aec6e4747ae"}, "peaks": [[124.076309, 0.037831], [136.07663, 0.041788], [138.09137, 0.286457], [138.099411, 0.049119], [184.112396, 0.044223], [186.127487, 0.042472], [197.108292, 0.027121], [200.106842, 0.083302], [202.122757, 0.032953], [213.115189, 0.041352], [214.123001, 0.259429], [214.133179, 0.072475], [228.137741, 0.048539], [251.154083, 0.028941], [333.195923, 0.168844], [333.207031, 0.039753], [350.198334, 0.030333], [351.207062, 1.0], [351.218842, 0.232792], [351.248932, 0.050843], [365.222534, 0.10176], [538.305481, 0.053452], [677.40741, 0.048796]], "ms2_explained_intensity": 0.9653}, {"metadata": {"COMPOUND_NAME": "Angustine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "314.129000", "EXACTMASS": "313.121", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CC1=CN=CC(C2=O)=C1C=C(N2CC3)C4=C3C5=CC=CC=C5N4", "INCHI": "InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474629", "EXTRACTSCAN": "70", "SCANS": "70", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "70", "FORMULA": "C20H15N3O", "INCHIAUX": "FACXQEOSOVJIPD-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][N][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][C][=C][Branch1][=Branch1][N][Ring1][=Branch1][C][C][C][=C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-03xs-0498000000-925bd9d6344760cd3864"}, "peaks": [[115.051598, 0.115608], [116.049515, 0.25716], [117.05555, 0.138501], [118.061996, 0.038203], [128.049911, 0.02913], [130.064148, 0.034458], [140.04921, 0.033606], [142.05336, 0.142956], [143.060226, 0.111308], [144.066666, 0.026749], [169.068527, 0.038646], [171.055374, 0.073841], [216.076752, 0.046429], [217.081528, 0.035725], [229.07901, 0.025771], [230.08551, 0.026282], [241.080521, 0.041764], [242.083481, 0.106737], [243.089111, 0.12894], [244.093079, 0.064476], [255.0896, 0.063176], [256.095245, 0.070823], [257.10083, 0.052991], [268.090271, 0.075728], [269.09729, 0.091621], [270.102112, 0.234609], [271.105042, 0.107548], [272.092407, 0.030591], [282.101227, 0.032521], [283.105682, 0.024697], [284.112152, 0.027896], [288.112823, 0.029699], [297.092102, 0.046207], [298.097107, 0.230779], [299.103729, 0.353035], [300.107605, 0.111322], [312.112488, 0.16271], [313.11676, 0.079574], [314.128448, 1.0], [315.131592, 0.396665], [316.133667, 0.062933]], "ms2_explained_intensity": 0.4511}, {"metadata": {"COMPOUND_NAME": "Angustoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "332.140000", "EXACTMASS": "331.132", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)c1cncc2c1cc1-c3[nH]c4ccccc4c3CCn1c2=O", "INCHI": "InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474630", "EXTRACTSCAN": "71", "SCANS": "71", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "71", "FORMULA": "C20H17N3O2", "INCHIAUX": "NDHJXXLIRWAMEN-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch1][C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][Ring1][P][=O]", "SPLASH": "splash10-014i-0019000000-d58c598243f27468e2db"}, "peaks": [[273.090698, 0.039778], [286.09848, 0.025723], [288.113983, 0.091377], [301.085541, 0.109235], [302.093292, 0.03679], [314.093323, 0.027193], [314.1297, 0.08468], [316.109589, 1.0], [316.149323, 0.074683], [317.116028, 0.025089]], "ms2_explained_intensity": 0.9507}, {"metadata": {"COMPOUND_NAME": "Anhydro-vinblastine-disulfate", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "793.416000", "EXACTMASS": "792.41", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CCC1=CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC", "INCHI": "InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474631", "EXTRACTSCAN": "72", "SCANS": "72", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "72", "FORMULA": "C46H56N4O8", "INCHIAUX": "FFRFGVHNKJYNOV-UHFFFAOYSA-N", "SELFIES": "[C][C][C][=C][C][C][C][Branch2][Ring1][O][C][=C][Branch1][N][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Branch2][Branch1][P][C][=C][Branch2][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][C][Ring1][Branch1][C][Branch1][=Branch1][C][=C][C][Ring1][=Branch1][Branch2][Ring1][=C][C][Branch2][Ring1][Ring2][C][Branch1][Branch2][C][Ring1][N][N][Ring1][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][C][C][C][O][C][C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-0fk9-0595140300-d2f83c8b4dcf73951576"}, "peaks": [[108.080872, 0.083731], [110.095932, 0.211367], [121.064903, 0.050546], [122.096413, 0.270266], [122.103714, 0.047803], [124.111931, 0.137022], [130.065018, 0.061414], [135.104324, 0.057999], [136.111572, 0.159432], [144.080978, 0.426409], [144.088898, 0.062397], [156.081024, 0.048774], [158.096802, 0.054921], [164.106918, 0.110974], [167.071106, 0.041605], [170.096466, 0.04835], [171.092316, 0.119246], [174.091675, 0.073805], [188.10733, 0.162358], [194.117493, 0.04846], [200.107422, 0.09352], [202.122955, 0.053855], [214.085999, 0.042297], [214.122284, 0.057473], [222.112778, 0.055528], [224.128143, 1.0], [224.138031, 0.170836], [226.143661, 0.122232], [230.118362, 0.043529], [249.138885, 0.121841], [251.154053, 0.620796], [251.164993, 0.11472], [253.169601, 0.049712], [258.112366, 0.053706], [260.128174, 0.073627], [263.153381, 0.068208], [265.169952, 0.066731], [272.128143, 0.122359], [277.146362, 0.077438], [277.169891, 0.077308], [279.161652, 0.041701], [292.169128, 0.212287], [294.18515, 0.089673], [305.164978, 0.239245], [305.178223, 0.040897], [320.163452, 0.059602], [321.194244, 0.043936], [322.180115, 0.074255], [327.148407, 0.045375], [329.165863, 0.050852], [335.176483, 0.056146], [337.190948, 0.185477], [341.16394, 0.051394], [347.17688, 0.044999], [349.191254, 0.078063], [352.190521, 0.739537], [352.20285, 0.15742], [377.18573, 0.042244], [379.201355, 0.134283], [381.217438, 0.04927], [462.255524, 0.087678], [463.295197, 0.05007], [464.270782, 0.127342], [469.233124, 0.070961], [490.249084, 0.130645], [492.264343, 0.077307], [522.274597, 0.310625], [522.290222, 0.076613], [524.290466, 0.874336], [524.306091, 0.183342], [524.324951, 0.040772], [531.285645, 0.048862], [563.311218, 0.302889], [631.363159, 0.0905], [633.381042, 0.049276], [673.373474, 0.084345], [691.385803, 0.048717], [701.367859, 0.111151], [715.382141, 0.110826], [715.393921, 0.053617], [733.395691, 0.500768], [775.407715, 0.046724], [793.416931, 0.340259]], "ms2_explained_intensity": 0.9666}, {"metadata": {"COMPOUND_NAME": "Antirhine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@@H](CO)[C@](CC1)([H])C[C@@](N1CC2)([H])C3=C2C4=C(N3)C=CC=C4", "INCHI": "InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474632", "EXTRACTSCAN": "73", "SCANS": "73", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "73", "FORMULA": "C19H24N2O", "INCHIAUX": "RYMNVEAAYOFGCI-DEYYWGMASA-N", "SELFIES": "[C][=C][C@@H1][Branch1][Ring1][C][O][C@][Branch1][Ring1][C][C][Branch1][C][H][C][C@@][Branch1][=Branch1][N][Ring1][Branch1][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-369dfa5adcc95d5c3cb0"}, "peaks": [[103.052223, 0.035045], [115.052193, 0.171208], [116.056091, 0.057115], [117.064323, 0.202115], [118.066368, 0.043788], [127.052078, 0.107995], [128.053513, 0.073194], [129.061462, 0.026093], [130.063004, 0.094786], [131.06926, 0.032408], [136.109741, 0.032667], [142.063065, 0.02667], [143.070648, 0.225554], [144.078033, 1.0], [144.186493, 0.064139], [145.081711, 0.184124], [154.120239, 0.061875], [158.093674, 0.041682], [167.070938, 0.058705], [168.077332, 0.045824], [180.078186, 0.041754], [181.084351, 0.026353], [194.093369, 0.040061], [196.109192, 0.033574], [208.108978, 0.024693]], "ms2_explained_intensity": 0.0}, {"metadata": {"COMPOUND_NAME": "Apo-delta-14-vincamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "335.176000", "EXACTMASS": "334.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@]3(CC)C=C(C(OC)=O)N4C5=CC=CC=C5C(CCN2CC=C3)=C41", "INCHI": "InChI=1S/C21H22N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-8,10,13,19H,3,9,11-12H2,1-2H3/t19-,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474633", "EXTRACTSCAN": "74", "SCANS": "74", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "74", "FORMULA": "C21H22N2O2", "INCHIAUX": "ZOOBFVQMUFLESF-CTNGQTDRSA-N", "SELFIES": "[H][C@@][C@][Branch1][Ring1][C][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][C][N][Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][#Branch1][=C][Ring1][#C][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-0159-0190000000-5566833b1b30d2392f32"}, "peaks": [[105.070145, 0.043709], [115.054245, 0.062926], [130.065216, 0.095155], [144.08075, 0.081456], [154.065002, 0.127991], [165.070038, 0.042698], [167.072937, 0.121612], [168.080521, 0.048807], [169.076385, 0.100248], [180.080841, 0.345325], [180.090256, 0.040794], [181.088043, 0.100527], [191.072479, 0.083165], [192.080597, 0.193679], [192.090195, 0.04047], [193.088608, 0.226012], [193.098938, 0.038826], [203.072784, 0.040456], [204.080811, 0.265147], [206.09668, 0.056104], [208.075592, 0.085293], [208.111496, 0.058967], [216.081009, 0.256415], [216.091095, 0.042669], [217.088593, 1.0], [217.098434, 0.161178], [217.122421, 0.042543], [218.096466, 0.789802], [218.105881, 0.125556], [228.080338, 0.039188], [230.096146, 0.422929], [230.106644, 0.062932], [231.104004, 0.317835], [231.114578, 0.068265], [232.111877, 0.377907], [232.121918, 0.070242], [238.08667, 0.108621], [244.098206, 0.053671], [244.111862, 0.094367], [245.106918, 0.374848], [245.118988, 0.083519], [246.12738, 0.319062], [246.137878, 0.055576], [247.136017, 0.10705], [251.094086, 0.499665], [251.104721, 0.067788], [262.086212, 0.152084], [263.094025, 0.059514], [264.102203, 0.041929], [266.117615, 0.043725], [275.094208, 0.288005], [276.101501, 0.662954], [276.112396, 0.116303], [278.116882, 0.068843], [288.101837, 0.103099], [289.096954, 0.231153], [289.108948, 0.08661], [290.10434, 0.147243], [290.117615, 0.351499], [290.129578, 0.070245], [305.128265, 0.226097], [305.139832, 0.049502], [306.149292, 0.06029]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Apparicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "265.170000", "EXACTMASS": "264.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C([C@]1([H])CCN(C2)C/C1=C/C)C3=C2C4=C(N3)C=CC=C4", "INCHI": "InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474634", "EXTRACTSCAN": "75", "SCANS": "75", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "75", "FORMULA": "C18H20N2", "INCHIAUX": "LCVACABZTLIWCE-SUSILRQXSA-N", "SELFIES": "[C][=C][Branch1][P][C@][Branch1][C][H][C][C][N][Branch1][C][C][C][/C][Ring1][Branch2][=C][/C][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-067i-0940000000-fc6c361a743a548d92ed"}, "peaks": [[101.037727, 0.05069], [102.043701, 0.047978], [103.053085, 0.149716], [104.0522, 0.050765], [105.068169, 0.166538], [106.064377, 0.381065], [107.070885, 0.049629], [107.081596, 0.107119], [108.079819, 0.745896], [109.083389, 0.106693], [110.095116, 0.096731], [115.052788, 0.388799], [116.05632, 0.118216], [117.056992, 0.331908], [117.066757, 0.205409], [118.063713, 1.0], [119.07077, 0.45486], [120.077835, 0.160483], [127.052353, 0.164252], [128.057617, 0.352675], [129.061554, 0.046481], [129.067017, 0.181954], [130.06398, 0.6122], [131.070145, 0.212733], [132.078888, 0.233749], [133.085464, 0.077997], [134.094757, 0.602154], [135.098099, 0.113834], [139.051697, 0.069713], [140.051529, 0.070168], [141.059464, 0.045937], [142.063553, 0.077989], [143.071487, 0.338585], [144.078308, 0.381345], [145.082031, 0.075191], [151.05188, 0.05579], [152.059433, 0.157192], [153.064987, 0.06919], [154.063583, 0.145115], [155.068985, 0.073861], [156.078674, 0.220238], [157.084259, 0.085054], [158.094559, 0.276048], [159.097351, 0.052138], [163.051788, 0.027789], [164.059509, 0.037657], [165.067352, 0.158682], [166.066956, 0.139419], [167.071152, 0.408441], [168.077393, 0.182485], [169.082535, 0.054911], [170.094086, 0.042934], [176.059967, 0.046186], [177.064209, 0.0525], [178.071793, 0.154053], [179.075775, 0.121794], [180.078934, 0.442715], [181.084915, 0.265001], [182.091614, 0.127876], [183.095306, 0.026457], [189.066925, 0.054585], [190.064804, 0.066692], [191.070969, 0.377098], [192.078094, 0.338154], [193.085831, 0.347704], [194.093262, 0.30403], [195.097961, 0.099287], [196.107666, 0.061961], [203.071167, 0.055671], [204.07901, 0.506896], [205.084427, 0.321584], [206.092957, 0.581966], [207.094223, 0.033295], [207.099762, 0.397743], [208.107498, 0.265187], [209.111298, 0.071573], [216.078949, 0.118205], [217.08609, 0.325014], [218.092712, 0.384604], [219.094498, 0.325142], [220.105225, 0.283836], [221.114304, 0.270988], [222.123825, 0.295704], [223.127747, 0.100962], [230.094009, 0.038957], [231.097412, 0.035914], [232.108765, 0.191263], [233.106873, 0.062505], [233.116241, 0.163086], [234.111084, 0.038473], [234.121338, 0.070142], [235.121323, 0.467016], [236.132874, 0.216346], [237.141006, 0.058624], [248.138367, 0.044496], [249.137268, 0.145204], [250.143677, 0.218504], [251.147537, 0.061353]], "ms2_explained_intensity": 0.1929}, {"metadata": {"COMPOUND_NAME": "Arboflorine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "308.178000", "EXACTMASS": "307.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1NC([C@@]2([H])[C@@]3([H])N(CCC4=C2NC5=C4C=CC=C5)CCC=C13)=O", "INCHI": "InChI=1S/C19H21N3O/c1-11-12-6-4-9-22-10-8-14-13-5-2-3-7-15(13)21-17(14)16(18(12)22)19(23)20-11/h2-3,5-7,11,16,18,21H,4,8-10H2,1H3,(H,20,23)/t11-,16-,18+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474635", "EXTRACTSCAN": "76", "SCANS": "76", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "76", "FORMULA": "C19H21N3O", "INCHIAUX": "PLEVOJMDNFPZJV-ONUMYQOESA-N", "SELFIES": "[C][C@H1][N][C][Branch2][Ring2][Branch2][C@@][Branch1][C][H][C@@][Branch1][C][H][N][Branch2][Ring1][C][C][C][C][=C][Ring1][=Branch2][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C][=O]", "SPLASH": "splash10-0006-0910000000-31cd626e3141ba733aa1"}, "peaks": [[108.08075, 0.224931], [108.087456, 0.033284], [115.054016, 0.091997], [116.049606, 0.025947], [116.062149, 0.064128], [117.0569, 0.081016], [117.069664, 0.03309], [118.065475, 0.045272], [120.081108, 0.045426], [127.054115, 0.036297], [128.049377, 0.037566], [128.062057, 0.043928], [129.070038, 0.063504], [130.064896, 0.219579], [130.072433, 0.032143], [136.0755, 0.046763], [142.06485, 0.123916], [143.072891, 1.0], [143.081161, 0.148684], [143.100571, 0.0485], [144.080643, 0.279192], [144.087982, 0.049061], [148.076416, 0.027427], [154.065033, 0.049685], [156.080719, 0.066481], [167.072754, 0.064276], [168.080811, 0.079616], [171.091141, 0.046949], [180.080963, 0.047573], [192.079758, 0.028403], [193.088989, 0.04601], [194.096451, 0.044323], [204.080612, 0.087224], [205.088196, 0.040826], [206.096054, 0.058564], [217.08847, 0.029698], [218.096207, 0.028331], [219.090561, 0.028336], [219.10405, 0.031985], [220.111542, 0.029711], [221.107071, 0.036934], [231.091583, 0.029311], [232.09935, 0.033135], [233.106918, 0.037216], [236.093674, 0.026932], [245.106812, 0.031202], [246.116043, 0.030848], [249.102097, 0.089119], [250.110245, 0.038984]], "ms2_explained_intensity": 0.9214}, {"metadata": {"COMPOUND_NAME": "Arbolodinine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "615.369000", "EXACTMASS": "614.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@H]1[C@@]23N(CC4=C5[C@@](C(C=CC=C6)=C6N5)(CC7)[C@](N7C/8)([H])C[C@@]4([H])C8=C/C)C9=CC=CC=C9[C@]2%10[C@]%11([H])[C@@](CCCN%11CC%10)(C1)CC3", "INCHI": "InChI=1S/C40H46N4O2/c1-3-25-23-43-19-16-38-28-9-4-6-11-31(28)41-34(38)27(26(25)21-33(38)43)24-44-32-12-7-5-10-29(32)39-17-20-42-18-8-13-37(36(39)42)14-15-40(39,44)30(22-37)35(45)46-2/h3-7,9-12,26,30,33,36,41H,8,13-24H2,1-2H3/b25-3-/t26-,30-,33-,36-,37+,38+,39+,40+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474637", "EXTRACTSCAN": "78", "SCANS": "78", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "78", "FORMULA": "C40H46N4O2", "INCHIAUX": "WLXFJLNZQZDNPQ-PSRIFYEBSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@H1][C@@][N][Branch2][Ring2][#C][C][C][=C][C@@][Branch1][=C][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][Branch1][Ring1][C][C][C@][Branch1][Branch1][N][Ring1][Ring1][C][Branch1][C][H][C][C@@][Ring2][Ring1][C][Branch1][C][H][C][/-Ring1][=Branch1][=C][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][S][C@][Branch1][C][H][C@@][Branch1][O][C][C][C][N][Ring1][#Branch1][C][C][Ring1][#Branch2][Branch1][Branch1][C][Ring2][Ring2][O][C][C][Ring2][Ring2][N]", "SPLASH": "splash10-004i-0091000000-2384c1a55d089ca5f101"}, "peaks": [[169.075836, 0.034169], [181.087402, 0.033932], [182.096283, 0.028559], [195.092789, 0.025731], [205.0896, 0.031902], [206.096481, 0.02525], [225.13797, 0.039291], [233.119751, 0.026376], [236.130249, 0.02634], [244.112183, 0.041326], [247.12326, 0.026638], [248.130112, 0.048219], [248.133942, 0.03669], [248.142441, 0.085302], [260.144806, 0.034623], [262.147552, 0.037025], [277.170197, 1.0], [277.181427, 0.261508], [277.196411, 0.05381], [277.207825, 0.048526], [339.206665, 0.30489], [339.219757, 0.072838]], "ms2_explained_intensity": 0.9633}, {"metadata": {"COMPOUND_NAME": "Arbophyllidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "277.170000", "EXACTMASS": "276.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C([C@@]1(CC[N@@]2C/C1=C/C)[C@@]2([H])C3)C4=C3C5=CC=CC=C5N4", "INCHI": "InChI=1S/C19H20N2/c1-3-13-11-21-9-8-19(13)12(2)18-15(10-17(19)21)14-6-4-5-7-16(14)20-18/h3-7,17,20H,2,8-11H2,1H3/b13-3-/t17-,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474638", "EXTRACTSCAN": "79", "SCANS": "79", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "79", "FORMULA": "C19H20N2", "INCHIAUX": "GDALDQSNXZQYAT-BASMEKKFSA-N", "SELFIES": "[C][=C][Branch2][Ring1][Ring2][C@@][Branch1][#Branch2][C][C][N@@][C][/C][Ring1][=Branch1][=C][/C][C@@][Ring1][=Branch1][Branch1][C][H][C][C][=C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0gc0-0290000000-2cc5857602323d3af5ab"}, "peaks": [[106.064308, 0.056983], [115.053085, 0.107933], [115.060699, 0.048523], [117.059349, 0.05271], [117.069305, 0.062545], [128.062469, 0.13332], [130.065567, 0.182865], [130.073074, 0.058397], [131.073685, 0.051874], [143.072372, 0.113297], [144.082184, 0.058127], [167.070724, 0.182532], [167.074448, 0.118955], [180.080307, 0.227701], [180.087372, 0.118386], [180.092575, 0.045328], [181.088165, 0.068601], [191.073853, 0.090447], [192.079117, 0.135772], [193.085739, 0.04774], [193.090744, 0.108643], [194.094788, 0.069546], [194.102798, 0.051553], [202.078018, 0.141963], [202.087021, 0.059119], [203.073273, 0.073711], [204.080292, 1.0], [204.089584, 0.18854], [204.102493, 0.047795], [204.112427, 0.043674], [205.089294, 0.110468], [206.082565, 0.181719], [206.094574, 0.137581], [207.093063, 0.161217], [216.080719, 0.128643], [216.089188, 0.044205], [217.08876, 0.626165], [217.098083, 0.203121], [217.112259, 0.043548], [218.096497, 0.675461], [218.108536, 0.130381], [218.128754, 0.044331], [219.092941, 0.09897], [219.104019, 0.072063], [220.099945, 0.105881], [221.10939, 0.093158], [228.078735, 0.083863], [228.082489, 0.089258], [230.085724, 0.049434], [230.096008, 0.472847], [231.089951, 0.078973], [231.097092, 0.089748], [231.103943, 0.102335], [231.115417, 0.047654], [232.099838, 0.138713], [232.112747, 0.154216], [232.122635, 0.044094], [233.106308, 0.185837], [233.11792, 0.052538], [243.103912, 0.086861], [244.112335, 0.247967], [245.104279, 0.062439], [245.109253, 0.052198], [245.118484, 0.047119], [246.112793, 0.074929], [247.121414, 0.088848], [261.137848, 0.137741]], "ms2_explained_intensity": 0.8337}, {"metadata": {"COMPOUND_NAME": "ArbophyllinineA", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.173000", "EXACTMASS": "326.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]([C@@]1([C@@H](O)C)C2)(C(CO1)=O)C[C@@](N2CC3)([H])C4=C3C5=CC=CC=C5N4", "INCHI": "InChI=1S/C19H22N2O3/c1-11(22)19-10-21-7-6-13-12-4-2-3-5-15(12)20-18(13)16(21)8-14(19)17(23)9-24-19/h2-5,11,14,16,20,22H,6-10H2,1H3/t11-,14+,16-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474639", "EXTRACTSCAN": "80", "SCANS": "80", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "80", "FORMULA": "C19H22N2O3", "INCHIAUX": "XIZIRVXEITVQCK-FDVIWLFQSA-N", "SELFIES": "[H][C@][Branch1][#Branch2][C@@][Branch1][=Branch1][C@@H1][Branch1][C][O][C][C][Branch1][=Branch2][C][Branch1][Branch1][C][O][Ring1][Branch2][=O][C][C@@][Branch1][=Branch1][N][Ring1][Branch2][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-a848ab862d53759ccf4c"}, "peaks": [[115.054138, 0.072977], [117.057465, 0.041236], [117.069878, 0.183737], [117.077141, 0.0321], [127.054245, 0.114363], [128.06218, 0.028089], [129.070099, 0.038333], [130.065033, 0.054502], [143.073013, 0.176495], [143.080933, 0.036045], [144.080978, 1.0], [144.088959, 0.149152], [144.108444, 0.05089], [154.065186, 0.033141], [155.073151, 0.030304], [156.081009, 0.051128], [167.073227, 0.027496], [168.080673, 0.045448], [170.096497, 0.030655]], "ms2_explained_intensity": 0.9622}, {"metadata": {"COMPOUND_NAME": "Arboricine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.180000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1C[C@]2([H])C3=C(C4=CC=CC=C4N3)CCN2C/C1=C/C)=O", "INCHI": "InChI=1S/C19H22N2O/c1-3-13-11-21-9-8-15-14-6-4-5-7-17(14)20-19(15)18(21)10-16(13)12(2)22/h3-7,16,18,20H,8-11H2,1-2H3/b13-3-/t16-,18-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474640", "EXTRACTSCAN": "81", "SCANS": "81", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "81", "FORMULA": "C19H22N2O", "INCHIAUX": "MFTPZTQGJQXTIP-VDFLQNNISA-N", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C@][Branch1][C][H][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][Ring1][=C][C][/C][Ring2][Ring1][C][=C][/C][=O]", "SPLASH": "splash10-00mo-0900000000-1efe41efae9a0edf056a"}, "peaks": [[103.054192, 0.052324], [106.065102, 0.035004], [108.080734, 0.091095], [110.096382, 0.038125], [115.054237, 0.221664], [115.061081, 0.033123], [116.049469, 0.035178], [117.057243, 0.134768], [117.069809, 0.384585], [117.076813, 0.055677], [121.088493, 0.034281], [123.080498, 0.037086], [127.054253, 0.272686], [127.061592, 0.035214], [128.049438, 0.076664], [128.061966, 0.395302], [128.069031, 0.040057], [129.069931, 0.508914], [129.076889, 0.065674], [142.06514, 0.036182], [143.072983, 0.429185], [143.080429, 0.05042], [144.080917, 1.0], [144.088837, 0.0585], [144.097824, 0.065895], [144.108673, 0.058539], [154.065063, 0.085931], [155.073013, 0.071172], [156.080795, 0.201981], [156.088989, 0.030605], [167.072922, 0.05855], [168.080704, 0.058972], [169.075928, 0.028365], [171.091736, 0.030459], [180.08075, 0.068139], [181.088593, 0.038054], [191.072998, 0.027576], [193.088776, 0.046162], [194.096268, 0.060698], [204.080673, 0.049788], [205.08876, 0.068855], [206.096283, 0.082207], [208.112061, 0.051645], [218.096207, 0.04357], [220.112106, 0.068153], [230.096436, 0.026151], [232.111938, 0.034385]], "ms2_explained_intensity": 0.9099}, {"metadata": {"COMPOUND_NAME": "Arboricinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.180000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CCN2CCC(C3=CC=CC=C3N4)=C4[C@]2([H])/C1=C/C)=O", "INCHI": "InChI=1S/C19H22N2O/c1-3-13-14(12(2)22)8-10-21-11-9-16-15-6-4-5-7-17(15)20-18(16)19(13)21/h3-7,14,19-20H,8-11H2,1-2H3/b13-3+/t14-,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474641", "EXTRACTSCAN": "82", "SCANS": "82", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "82", "FORMULA": "C19H22N2O", "INCHIAUX": "VJQGSWILQPMNPT-LQDAWYDXSA-N", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][C][C@][Ring1][=N][Branch1][C][H][/C][Ring2][Ring1][C][=C][/C][=O]", "SPLASH": "splash10-00kf-0930000000-eda94fe7f6e2198aaa3e"}, "peaks": [[103.053978, 0.048742], [105.069809, 0.025726], [106.064949, 0.036986], [107.072891, 0.033968], [108.080795, 0.096843], [109.088387, 0.072655], [110.096329, 0.05535], [115.054054, 0.373353], [115.060875, 0.043221], [117.069672, 0.395845], [117.076584, 0.066568], [120.080772, 0.029992], [127.054092, 0.221813], [127.061508, 0.043184], [128.049454, 0.090475], [128.0616, 0.058377], [129.069717, 0.034959], [130.065018, 0.208983], [130.072739, 0.037858], [131.072739, 0.040199], [132.080795, 0.041667], [133.088089, 0.024973], [142.065018, 0.026625], [143.072876, 0.433352], [143.081192, 0.074562], [144.080673, 1.0], [144.088669, 0.170739], [144.104095, 0.047861], [152.106888, 0.041512], [154.065353, 0.067475], [155.073044, 0.046617], [156.080505, 0.037769], [167.0728, 0.359487], [167.081345, 0.063981], [168.080582, 0.179989], [180.080643, 0.224717], [180.08931, 0.048882], [181.088379, 0.095192], [182.096313, 0.051562], [191.072479, 0.050142], [192.080658, 0.089687], [193.088196, 0.188574], [193.096191, 0.037924], [194.096115, 0.28265], [194.105301, 0.045637], [195.103363, 0.045948], [204.080383, 0.073239], [205.088623, 0.074932], [206.096237, 0.237008], [206.10553, 0.042588], [207.103989, 0.116977], [208.099396, 0.042482], [208.111542, 0.149791], [208.120941, 0.027608], [217.088684, 0.036956], [218.09639, 0.074115], [219.103989, 0.027087], [220.111893, 0.122714], [220.121445, 0.026235], [221.106949, 0.043934], [221.118393, 0.027103], [222.12709, 0.040501], [223.122742, 0.106886], [231.104004, 0.026665], [232.111649, 0.103613], [234.127426, 0.384618], [234.137009, 0.109632], [246.126587, 0.025096], [248.143051, 0.04087]], "ms2_explained_intensity": 0.8857}, {"metadata": {"COMPOUND_NAME": "Arboridinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.180000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]([C@@]1(CC2)C([C@@]3(C)C[N@@]2C4)=NC5=CC=CC=C51)[C@@]4(O)C3=C", "INCHI": "InChI=1S/C19H22N2O/c1-12-17(3)10-21-9-8-18(13(2)19(12,22)11-21)14-6-4-5-7-15(14)20-16(17)18/h4-7,13,22H,1,8-11H2,2-3H3/t13-,17+,18-,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474642", "EXTRACTSCAN": "83", "SCANS": "83", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "83", "FORMULA": "C19H22N2O", "INCHIAUX": "CROFXMRKWFEGCD-MAAHGYRXSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][=N][C@@][Branch1][Ring1][C][C][C][Branch1][#Branch2][C@@][Branch1][C][C][C][N@@][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C@@][Ring1][=Branch2][Branch1][C][O][C][Ring1][#C][=C]", "SPLASH": "splash10-0536-0940000000-7fa22b814141ac424a81"}, "peaks": [[103.054169, 0.059582], [106.065247, 0.044508], [107.073257, 0.050887], [108.080727, 0.328857], [108.087906, 0.046789], [109.052391, 0.033754], [109.065239, 0.068034], [115.054199, 0.107361], [116.062569, 0.045756], [117.057449, 0.087617], [117.06974, 0.111815], [117.078018, 0.030541], [118.06514, 0.087638], [120.0811, 0.090216], [123.068237, 0.03743], [124.076721, 0.07605], [127.05442, 0.116413], [128.049957, 0.033599], [128.062027, 0.134663], [129.070526, 0.190593], [130.065216, 0.512716], [130.073242, 0.068234], [132.080292, 0.040412], [134.096542, 0.036938], [136.075699, 0.169055], [136.083328, 0.031282], [138.091843, 0.033164], [141.068405, 0.033949], [142.065125, 0.087663], [143.073013, 1.0], [143.081207, 0.178041], [143.090439, 0.043476], [143.100571, 0.03721], [144.080704, 0.575803], [144.08815, 0.09098], [146.096619, 0.031552], [152.062378, 0.038163], [154.064926, 0.111843], [155.072845, 0.137876], [156.080994, 0.527262], [156.089478, 0.088002], [157.088593, 0.289059], [157.096588, 0.041971], [158.096924, 0.06599], [165.07019, 0.032222], [166.065491, 0.033207], [167.073044, 0.247281], [167.081375, 0.047578], [168.080582, 0.180957], [168.08754, 0.043659], [169.088715, 0.064911], [170.096436, 0.142401], [172.112366, 0.204632], [172.120926, 0.039057], [180.080627, 0.447313], [181.088806, 0.405113], [181.098755, 0.0591], [182.096878, 0.187562], [184.112915, 0.045564], [191.073212, 0.083796], [191.083221, 0.029043], [192.081146, 0.148102], [192.090378, 0.029867], [193.089005, 0.286817], [193.098907, 0.049609], [194.096359, 0.666723], [194.105743, 0.105263], [195.104462, 0.352997], [195.114182, 0.074113], [196.076889, 0.046775], [196.112427, 0.230755], [196.121841, 0.036625], [204.080933, 0.208104], [204.090271, 0.030258], [205.088623, 0.117484], [206.096573, 0.436323], [206.106354, 0.075802], [207.104416, 0.301912], [207.114655, 0.067631], [208.112091, 0.439254], [208.12262, 0.074404], [209.083771, 0.046815], [210.091095, 0.081064], [210.127548, 0.105922], [217.08812, 0.075392], [218.096878, 0.371231], [218.106598, 0.032171], [219.103333, 0.07815], [220.112564, 0.309266], [220.122375, 0.045994], [221.1203, 0.098783], [222.090927, 0.09658], [222.127304, 0.17247], [223.098358, 0.055139], [224.10643, 0.082936], [230.096466, 0.054638], [231.104233, 0.036533], [232.099228, 0.07245], [232.111954, 0.092796], [233.107742, 0.085637], [233.119537, 0.072229], [234.113846, 0.047303], [234.12793, 0.104077], [234.133255, 0.030973], [235.122864, 0.165871], [235.134003, 0.053511], [236.106659, 0.115092], [236.144333, 0.038121], [238.121368, 0.050879], [244.111389, 0.06711], [245.108078, 0.041213], [245.12088, 0.046329], [246.114014, 0.062273], [247.123199, 0.167558], [247.135117, 0.032224], [248.14267, 0.037312], [250.122391, 0.055391], [260.130981, 0.045036], [261.139008, 0.239353], [261.149841, 0.036779], [295.180145, 0.039813]], "ms2_explained_intensity": 0.9025}, {"metadata": {"COMPOUND_NAME": "Arborisidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "281.164000", "EXACTMASS": "280.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@]1([C@@]2([H])CCN1CC3)C4=NC5=CC=CC=C5[C@@]43[C@H](C)C2=O", "INCHI": "InChI=1S/C18H20N2O/c1-11-15(21)13-7-9-20-10-8-18(11)12-5-3-4-6-14(12)19-16(18)17(13,20)2/h3-6,11,13H,7-10H2,1-2H3/t11-,13+,17-,18-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474643", "EXTRACTSCAN": "84", "SCANS": "84", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "84", "FORMULA": "C18H20N2O", "INCHIAUX": "CZEOFEDVSJPKTJ-CWMCZYRISA-N", "SELFIES": "[C][C@@][Branch1][N][C@@][Branch1][C][H][C][C][N][Ring1][=Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1][=O]", "SPLASH": "splash10-0543-0970000000-8590a5d4f917cd12e15b"}, "peaks": [[115.054413, 0.046607], [117.057396, 0.026933], [127.054474, 0.030649], [128.062164, 0.061336], [129.069885, 0.045262], [130.065277, 0.075138], [141.070068, 0.026156], [143.073212, 0.053151], [144.08078, 0.070211], [152.061874, 0.052716], [153.069901, 0.031895], [154.06514, 0.082125], [155.072906, 0.040317], [156.08078, 0.072873], [157.088989, 0.024991], [158.09671, 0.038019], [165.070129, 0.041498], [166.065414, 0.026563], [167.072968, 0.220707], [167.082809, 0.046855], [168.080902, 0.184555], [168.08992, 0.032421], [169.088699, 0.047062], [170.096466, 0.065817], [179.072845, 0.036489], [180.080933, 0.356385], [180.089737, 0.053351], [181.08873, 0.440494], [181.097778, 0.065244], [182.096466, 0.213979], [182.105438, 0.032905], [184.112274, 0.148308], [184.121017, 0.026949], [191.072845, 0.027381], [192.080811, 0.076026], [193.088776, 0.149664], [193.098129, 0.029931], [194.096588, 1.0], [194.105652, 0.129274], [194.128021, 0.051027], [195.104401, 0.183649], [195.113739, 0.031762], [196.111984, 0.153542], [196.121521, 0.025279], [204.080872, 0.109434], [205.088669, 0.042174], [206.096558, 0.086163], [207.068268, 0.034878], [207.104172, 0.072803], [208.075638, 0.03517], [208.112167, 0.680714], [208.121674, 0.101496], [208.145096, 0.034792], [209.083603, 0.085218], [209.10759, 0.027632], [209.119934, 0.194322], [209.129547, 0.033045], [210.091537, 0.095852], [210.127838, 0.035523], [218.096588, 0.090693], [219.103867, 0.062809], [220.11232, 0.070842], [221.083588, 0.107373], [222.091583, 0.417153], [222.101151, 0.071785], [222.126801, 0.063187], [223.099442, 0.026969], [224.107193, 0.141168], [224.117432, 0.026681], [224.14296, 0.039031], [233.10762, 0.027106], [234.09108, 0.057986], [234.127853, 0.030934], [236.107117, 0.503145], [236.116409, 0.082794], [236.140579, 0.030028], [237.115021, 0.309392], [237.124939, 0.057207], [238.122726, 0.024852], [247.123077, 0.031793]], "ms2_explained_intensity": 0.8914}, {"metadata": {"COMPOUND_NAME": "Arbornamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "311.175000", "EXACTMASS": "310.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]1(C[C@@H](O)N2C3=CC=CC=C43)/C(CN5CCC4=C2[C@@]15CO)=C\\C", "INCHI": "InChI=1S/C19H22N2O2/c1-2-12-10-20-8-7-14-13-5-3-4-6-16(13)21-17(23)9-15(12)19(20,11-22)18(14)21/h2-6,15,17,22-23H,7-11H2,1H3/b12-2-/t15-,17+,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474644", "EXTRACTSCAN": "85", "SCANS": "85", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "85", "FORMULA": "C19H22N2O2", "INCHIAUX": "UIAJIJCYTUTBOC-JYWOMAQOSA-N", "SELFIES": "[H][C@][Branch1][#C][C][C@@H1][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Branch2][Ring1][Ring1][C][N][C][C][C][Ring1][#Branch1][=C][Ring1][=C][C@@][Ring2][Ring1][Ring1][Ring1][=Branch1][C][O][=C][\\C]", "SPLASH": "splash10-001i-0390000000-48f7d75df7e7211ee5b4"}, "peaks": [[103.054504, 0.035411], [105.070107, 0.037809], [106.066238, 0.075013], [108.081047, 0.046205], [115.054253, 0.056528], [117.057518, 0.043782], [117.069855, 0.037193], [118.065521, 0.047449], [120.081367, 0.031923], [127.054665, 0.036067], [128.050278, 0.02985], [128.061584, 0.052232], [129.070953, 0.075991], [130.06543, 0.286686], [130.0728, 0.043501], [132.0811, 0.032212], [142.065659, 0.0255], [143.073181, 0.100566], [143.082428, 0.028928], [144.081284, 0.17338], [154.065598, 0.087884], [155.073029, 0.035532], [156.08107, 0.102645], [167.073227, 0.213952], [167.082535, 0.037764], [168.081146, 0.113266], [178.07753, 0.027579], [180.0811, 0.245971], [180.090195, 0.044159], [181.089005, 0.085292], [182.083923, 0.025173], [182.096329, 0.054381], [191.073318, 0.126955], [191.081467, 0.028514], [192.081039, 0.178078], [192.090591, 0.028416], [193.08873, 0.190204], [193.09906, 0.035744], [194.096878, 0.168308], [194.106003, 0.031415], [195.091721, 0.025833], [195.104263, 0.035932], [204.080872, 0.387494], [204.090683, 0.072165], [205.088821, 0.254513], [205.098068, 0.054994], [206.084122, 0.138306], [206.096848, 0.45452], [206.106796, 0.080357], [207.09198, 0.073208], [207.10408, 0.117838], [208.099625, 0.047672], [208.112228, 0.082674], [216.081284, 0.076479], [217.088867, 0.394032], [217.09874, 0.067762], [218.084549, 0.073819], [218.096649, 0.303142], [218.107224, 0.057513], [219.091766, 0.22941], [219.103745, 0.126299], [220.099808, 0.117026], [220.112015, 0.324655], [220.12236, 0.059891], [221.107605, 0.250267], [221.118912, 0.113181], [222.11557, 0.025265], [222.127975, 0.038951], [228.080887, 0.036544], [229.08847, 0.025315], [230.096817, 1.0], [230.10611, 0.146581], [230.131729, 0.053529], [231.102585, 0.514042], [231.114334, 0.070073], [232.099701, 0.088331], [232.11203, 0.204969], [232.122009, 0.040721], [233.107849, 0.246002], [233.118774, 0.072884], [234.091476, 0.035192], [234.115509, 0.082462], [234.127808, 0.072302], [235.123291, 0.216016], [235.132477, 0.044376], [236.10704, 0.052016], [236.135605, 0.035121], [237.138626, 0.03667], [242.097153, 0.051832], [243.09108, 0.024879], [243.103806, 0.050507], [244.11235, 0.174339], [244.121567, 0.035179], [245.10788, 0.173828], [245.119034, 0.058442], [246.115555, 0.03662], [246.127945, 0.120184], [247.123352, 0.139095], [247.13356, 0.031315], [249.138748, 0.067516], [258.115631, 0.045133], [259.123352, 0.209355], [259.132996, 0.039227], [271.123383, 0.036], [273.13913, 0.185863], [273.150024, 0.035208]], "ms2_explained_intensity": 0.984}, {"metadata": {"COMPOUND_NAME": "Aspidofractinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "281.201000", "EXACTMASS": "280.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12C3(CC4)CCC54NC6=CC=CC=C6[C@@]51CCN2CCC3", "INCHI": "InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474646", "EXTRACTSCAN": "87", "SCANS": "87", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "87", "FORMULA": "C19H24N2", "INCHIAUX": "BIBZWCCWSCCFBB-MKCYZYCBSA-N", "SELFIES": "[H][C@][C][Branch1][Ring1][C][C][C][C][C][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][Ring1][#C][C][C][N][Ring2][Ring1][C][C][C][C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-001i-0950000000-5f5a33b5d1f8bfa355df"}, "peaks": [[103.053871, 0.035467], [106.0653, 0.024644], [108.080421, 0.050967], [110.095978, 0.277894], [115.053825, 0.040575], [117.062202, 0.047034], [120.080246, 0.028262], [122.095955, 0.040956], [124.111488, 0.038753], [127.053688, 0.038133], [128.059799, 0.094389], [129.068741, 0.079715], [130.065094, 0.182866], [131.070862, 0.029782], [132.080322, 0.025241], [143.074692, 0.079054], [144.080444, 0.296545], [145.084381, 0.038014], [154.065262, 0.060792], [155.072174, 0.05294], [156.080154, 0.07652], [158.095688, 0.031173], [167.072815, 0.091289], [168.0802, 0.104429], [169.08609, 0.030308], [170.096085, 0.159498], [180.080566, 0.126972], [181.08638, 0.038158], [182.095627, 0.038448], [194.095856, 0.05093], [208.111725, 0.050333], [210.126648, 0.024557], [236.143326, 0.042288], [253.169952, 0.13769], [254.172592, 0.031297], [281.201233, 1.0], [282.204559, 0.24968]], "ms2_explained_intensity": 0.5741}, {"metadata": {"COMPOUND_NAME": "Aspidoreticulofractinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "371.197000", "EXACTMASS": "370.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C(C1)[C@@]23NC4=CC=CC=C4[C@]25[C@@H]([N@@+]6([O-])CC5)[C@]1([C@@H](O)CC6)CC3", "INCHI": "InChI=1S/C21H26N2O4/c1-27-17(25)14-12-19-7-8-21(14)20(13-4-2-3-5-15(13)22-21)9-11-23(26,18(19)20)10-6-16(19)24/h2-5,14,16,18,22,24H,6-12H2,1H3/t14?,16-,18-,19+,20+,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Mehdi Beniddir", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474647", "EXTRACTSCAN": "88", "SCANS": "88", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "88", "FORMULA": "C21H26N2O4", "INCHIAUX": "OZBWOLBGCKFZBY-SLDAXGBVSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][Branch1][C][C][C@@][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C@@H1][Branch1][=Branch2][N@@+1][Branch1][C][O-1][C][C][Ring1][=Branch1][C@][Ring1][S][Branch1][=Branch2][C@@H1][Branch1][C][O][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-0006-0900000000-f31abd3d6a16d45d55aa"}, "peaks": [[100.075661, 4710.76709], [105.069855, 3045.190918], [106.065086, 12329.330078], [107.072899, 5803.634766], [107.085571, 3860.150879], [108.080788, 79751.578125], [108.087868, 8755.623047], [109.064651, 11473.94043], [109.088615, 42199.160156], [109.095978, 6335.48291], [110.060364, 3416.14502], [110.096542, 476931.0], [110.103561, 30480.199219], [110.121178, 19155.75], [111.067719, 3655.851074], [111.080353, 6652.118164], [112.075844, 21801.880859], [112.083275, 3072.829102], [112.111938, 4300.804199], [120.080872, 4879.01416], [122.096489, 73936.90625], [122.103905, 8942.709961], [123.080177, 2760.48999], [124.0756, 31383.160156], [124.083282, 3960.35791], [124.111946, 3309.397949], [125.08358, 264336.09375], [125.090965, 22484.189453], [125.109749, 9099.976562], [129.069824, 6342.007812], [130.065109, 13724.25], [130.072632, 2063.148926], [132.080704, 3291.781006], [134.096252, 6253.842773], [136.111923, 7238.820801], [138.091537, 11401.990234], [139.099426, 2883.139893], [140.107391, 1343757.0], [140.115051, 2888.346924], [140.134872, 63665.078125], [142.065186, 10306.30957], [143.07312, 2970.571045], [144.080688, 8258.498047], [148.075851, 2101.781982], [150.091644, 4075.748047], [152.107056, 75901.03125], [152.115112, 8443.705078], [154.065216, 9372.614258], [155.073151, 14707.589844], [155.081741, 2045.134033], [156.080795, 78667.328125], [156.089264, 8416.438477], [158.096481, 2385.176025], [167.07312, 6662.425781], [168.080765, 20687.539062], [168.08963, 2288.673096], [168.101654, 6553.170898], [169.053452, 4683.533203], [169.07608, 11914.30957], [170.060318, 7002.565918], [170.096466, 7008.080078], [171.091614, 8187.27002], [180.081223, 19840.269531], [180.090332, 2394.583984], [181.05217, 2167.532959], [182.096588, 5990.301758], [183.067947, 28269.230469], [183.077484, 3767.366943], [183.092117, 3691.26709], [184.099426, 3611.904053], [192.080261, 2263.080078], [193.088455, 2893.947021], [194.06012, 2438.948975], [194.09642, 13006.549805], [194.105865, 2075.13501], [195.067947, 3425.923096], [195.092178, 3990.964111], [195.103989, 4613.228027], [196.076172, 4155.166016], [196.112106, 9119.620117], [197.107132, 5330.462891], [200.070496, 2347.326904], [202.086487, 13692.269531], [202.096024, 2317.145996], [204.081223, 2743.858887], [206.096954, 5122.526855], [207.091858, 4032.978027], [208.09938, 3053.635986], [208.112152, 4805.189941], [209.106705, 4418.683105], [210.091599, 2388.636963], [210.127121, 2016.633057], [214.086426, 4429.85498], [215.094208, 8319.124023], [216.102066, 11299.629883], [216.112152, 2047.430054], [217.087875, 2095.830078], [218.096924, 2166.22998], [220.111969, 3597.696045], [221.083725, 9343.766602], [221.107376, 14740.80957], [221.118195, 2304.746094], [222.091293, 17730.810547], [222.115204, 2722.981934], [222.127319, 3058.594971], [223.123199, 20082.019531], [223.13327, 3599.309082], [225.102539, 23020.029297], [225.11293, 3905.449951], [228.101288, 2656.916016], [232.112076, 2268.052002], [233.106659, 2249.528076], [235.122513, 3626.771973], [237.138885, 3068.638916], [238.086365, 3510.230957], [239.118286, 12104.589844], [247.123276, 3696.219971], [249.138535, 15155.280273], [249.149521, 2717.39502], [250.122726, 2159.826904], [251.154526, 8197.617188], [253.109512, 2130.868896], [253.133789, 6886.388184], [257.130798, 3216.341064], [261.138092, 3942.424072], [265.132446, 3082.010986], [267.149475, 7488.437988], [275.155243, 2240.330078], [277.13382, 3092.327881], [279.149994, 3221.898926], [281.128754, 5930.587891], [281.164886, 6042.602051], [295.182556, 8045.63623], [297.159882, 3632.064941], [307.144196, 8078.88916], [309.159363, 5787.020996], [310.143097, 3495.924072], [321.159668, 11843.30957], [321.171783, 2013.313965], [325.153992, 3342.319092], [326.161224, 2435.383057], [335.175201, 2923.10791], [337.191193, 2495.26001], [339.170624, 3330.641113], [353.186005, 13276.780273], [353.197906, 2151.440918], [371.196228, 2035.963989]], "ms2_explained_intensity": 0.9441}, {"metadata": {"COMPOUND_NAME": "Aspidospermidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "283.217000", "EXACTMASS": "282.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]12CCCN3CC[C@]4([C@@]23[H])[C@@](NC5=C4C=CC=C5)([H])CC1", "INCHI": "InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474648", "EXTRACTSCAN": "89", "SCANS": "89", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "89", "FORMULA": "C19H26N2", "INCHIAUX": "YAAIPCQYJYPITK-NCXUSEDFSA-N", "SELFIES": "[C][C][C@][C][C][C][N][C][C][C@][Branch1][#Branch1][C@@][Ring1][=Branch2][Ring1][Branch1][H][C@@][Branch1][N][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][H][C][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-000x-0900000000-c2a73db9c60be6bf61e4"}, "peaks": [[103.05394, 0.051565], [106.065048, 0.098516], [109.088356, 0.029378], [112.111893, 0.03195], [115.054451, 0.03945], [117.057098, 0.056], [117.06974, 0.081016], [118.065147, 0.028239], [124.112144, 0.342648], [124.119423, 0.069508], [126.127815, 0.028245], [127.054398, 0.051821], [128.049789, 0.033294], [128.062561, 0.031813], [129.069946, 0.087042], [130.065247, 0.763353], [130.072403, 0.124438], [130.087433, 0.036726], [132.080978, 0.034167], [138.127701, 0.024682], [143.073044, 0.208111], [143.081512, 0.043101], [144.080994, 1.0], [144.088821, 0.152759], [144.104813, 0.056491], [154.065201, 0.025591], [156.080719, 0.203997], [156.088638, 0.041994], [157.088699, 0.104217], [158.096573, 0.155964], [158.105011, 0.030117], [167.073105, 0.050783], [168.080612, 0.094977], [170.096375, 0.075135], [172.111954, 0.026892], [180.080551, 0.061036], [181.088516, 0.04291], [182.096207, 0.10176], [184.111801, 0.02971], [194.096161, 0.048455], [196.112167, 0.068983], [208.111755, 0.058404], [209.120041, 0.038315], [210.128586, 0.02933], [238.159073, 0.038294], [283.216248, 0.038762]], "ms2_explained_intensity": 0.878}, {"metadata": {"COMPOUND_NAME": "Beta-yohimbine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.204000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@H]1[C@@H](CC[C@@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=CC=C5)O)=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/t12-,15-,17-,18+,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474649", "EXTRACTSCAN": "90", "SCANS": "90", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "90", "FORMULA": "C21H26N2O3", "INCHIAUX": "BLGXFZZNTVWLAY-MQPLHJKPSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][=N][C@H1][C@@H1][Branch2][Ring2][#Branch1][C][C][C@@][Branch1][C][H][C][N][C][C][C][=C][Branch1][=C][C@][Ring1][=Branch1][Branch1][C][H][C][C@][Ring1][S][Ring1][N][H][N][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][O][=O]", "SPLASH": "splash10-0006-0900000000-4e514ce0d11991043ba8"}, "peaks": [[115.053886, 0.067415], [117.05648, 0.027172], [117.069733, 0.220605], [117.077293, 0.043796], [127.053825, 0.081554], [130.065445, 0.040058], [134.095947, 0.039983], [143.072586, 0.161731], [143.080887, 0.029768], [144.080734, 1.0], [144.088547, 0.154197], [144.104904, 0.054269]], "ms2_explained_intensity": 0.9717}, {"metadata": {"COMPOUND_NAME": "Bipleiophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "795.339000", "EXACTMASS": "794.332", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@H]1N2[C@@]3(OC(C4=C(O)C(O5)=C(C=C46)[C@]78CCN(C/C9=C/C)[C@]%10([H])[C@@]75N(C%11=CC=CC=C%118)[C@H](C(OC)=O)[C@@]9([H])C%10)=O)[C@@]6(CCN(C/%12)[C@@]3([H])C[C@@]1([H])C%12=C/C)C%13=C2C=CC=C%13", "INCHI": "InChI=1S/C47H46N4O8/c1-5-24-22-48-18-16-45-29-12-8-10-14-33(29)50-37(42(54)56-3)26(24)19-34(48)46(45,50)58-40-31(45)21-30-36(39(40)52)41(53)59-47-35-20-27-25(6-2)23-49(35)17-15-44(30,47)28-11-7-9-13-32(28)51(47)38(27)43(55)57-4/h5-14,21,26-27,34-35,37-38,52H,15-20,22-23H2,1-4H3/b24-5-,25-6-/t26-,27-,34-,35-,37-,38-,44-,45+,46-,47-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474650", "EXTRACTSCAN": "91", "SCANS": "91", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "91", "FORMULA": "C47H46N4O8", "INCHIAUX": "KPBHIHSIHGSYNE-YTVMONFQSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@H1][N][C@@][Branch2][=Branch1][N][O][C][Branch2][=Branch1][=Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C@][C][C][N][Branch1][Branch1][C][/C][=C][/C][C@][Branch1][C][H][C@@][Ring1][O][Ring1][#C][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Ring2][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][C][=O][C@@][Ring2][Ring1][=N][Branch2][Ring1][O][C][C][N][Branch1][C][C][C@@][Ring2][Ring2][N][Branch1][C][H][C][C@@][Ring2][Ring2][P][Branch1][C][H][C][/-Ring1][#Branch1][=C][/C][C][=C][Ring2][Branch1][=Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0002-0400002900-82367566b55b397d218c"}, "peaks": [[106.061768, 0.067636], [107.068268, 0.05051], [108.077591, 0.091071], [118.061768, 0.02707], [120.07756, 0.168178], [121.085419, 0.148596], [122.091293, 0.064802], [132.07692, 0.03689], [134.093048, 0.129626], [139.072067, 0.028135], [144.077835, 0.028257], [148.073441, 0.026763], [154.061081, 0.026877], [180.095413, 0.060674], [192.095825, 0.04247], [234.106827, 0.025527], [235.119949, 0.029221], [247.118179, 0.028091], [249.1306, 0.029916], [261.132538, 0.036652], [263.147705, 0.033053], [321.153717, 0.041575], [369.145355, 0.025643], [427.144989, 0.02863], [524.217896, 0.033725], [539.200195, 0.025656], [568.215393, 0.025072], [582.230896, 0.037536], [583.23114, 0.02917], [584.242493, 0.045107], [610.230164, 0.051069], [612.244019, 0.03641], [648.276917, 0.024907], [670.248291, 0.040589], [691.322998, 0.303801], [692.324585, 0.043522], [708.300903, 0.03718], [717.302795, 0.068658], [735.311829, 0.175107], [749.329102, 0.076093], [751.345459, 0.180682], [752.344482, 0.025925], [777.323792, 0.207999], [778.333191, 0.028261], [795.33606, 1.0], [796.338623, 0.106851]], "ms2_explained_intensity": 0.634}, {"metadata": {"COMPOUND_NAME": "Brucine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "395.197000", "EXACTMASS": "394.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@@]2([H])[C@@]([C@@]3([H])C[C@@H]4N(CC5)CC3=CCO2)([H])[C@@]6([H])[C@]45C7=CC(OC)=C(OC)C=C7N61", "INCHI": "InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474651", "EXTRACTSCAN": "92", "SCANS": "92", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "92", "FORMULA": "C23H26N2O4", "INCHIAUX": "RRKTZKIUPZVBMF-IBTVXLQLSA-N", "SELFIES": "[O][=C][C][C@@][Branch1][C][H][C@@][Branch2][Ring1][Branch1][C@@][Branch1][C][H][C][C@@H1][N][Branch1][Ring1][C][C][C][C][Ring1][=Branch2][=C][C][O][Ring1][#C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][=N][Ring1][#Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][Ring1][=C][Ring2][Ring1][S]", "SPLASH": "splash10-0002-0479000000-7e9840c3a8c57f68a8bd"}, "peaks": [[106.066971, 0.072605], [108.082527, 0.051535], [122.061943, 0.043494], [124.076668, 0.035191], [142.065735, 0.036191], [146.062881, 0.028395], [154.065521, 0.04829], [156.082138, 0.02506], [158.062576, 0.048264], [170.061447, 0.14943], [171.066284, 0.029703], [172.076309, 0.055352], [173.082413, 0.02858], [182.064117, 0.031435], [183.06839, 0.038021], [184.076553, 0.077821], [185.084549, 0.141904], [186.06337, 0.055988], [190.085587, 0.029847], [192.07634, 0.024874], [196.076431, 0.027167], [197.0849, 0.036593], [198.057892, 0.153289], [199.066818, 0.028553], [200.072464, 0.050799], [201.079712, 0.036809], [208.078629, 0.030995], [210.090805, 0.026669], [212.073837, 0.040724], [213.079941, 0.240091], [214.055939, 0.065916], [214.073593, 0.043416], [216.101959, 0.106303], [217.102585, 0.025191], [220.0793, 0.038361], [221.08403, 0.027238], [227.0961, 0.028689], [229.075851, 0.17723], [230.085495, 0.039234], [234.093643, 0.035822], [235.096832, 0.026292], [236.084564, 0.046329], [238.0914, 0.025556], [244.09787, 0.312712], [245.101654, 0.072275], [248.091858, 0.025348], [251.096893, 0.057552], [252.08429, 0.032159], [254.116791, 0.040293], [256.100098, 0.025251], [263.097626, 0.091969], [264.098053, 0.056365], [267.090546, 0.066304], [278.118805, 0.027017], [280.103943, 0.054568], [282.113403, 0.111036], [283.119354, 0.033548], [294.117523, 0.026102], [306.116516, 0.032675], [321.134491, 0.029106], [322.144318, 0.052403], [324.124695, 0.287746], [325.127747, 0.084929], [332.129181, 0.024762], [350.141144, 0.086076], [351.148773, 0.037616], [352.147308, 0.027245], [367.165466, 0.149902], [368.169495, 0.064135], [380.175385, 0.025962], [395.198334, 1.0], [396.200958, 0.473584], [397.202881, 0.041555]], "ms2_explained_intensity": 0.562}, {"metadata": {"COMPOUND_NAME": "Burnamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.181000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])[C@@]([C@@]4(C(CO)2C(OC)=O)C[C@H]5N3C\\1)(O5)NC6=C4C=CC=C6", "INCHI": "InChI=1S/C21H24N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22,24H,8-11H2,1-2H3/b12-3-/t14-,16-,17-,19?,20-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474652", "EXTRACTSCAN": "93", "SCANS": "93", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "93", "FORMULA": "C21H24N2O4", "INCHIAUX": "MPNPJQYCBQXPGW-SRTHRBEQSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C@@][Branch2][Ring1][#Branch2][C@@][Branch1][=C][C][Branch1][Ring1][C][O][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@H1][N][Ring1][=C][C][-\\Ring2][Ring1][C][Branch1][Ring2][O][Ring1][Ring2][N][C][=C][Ring1][S][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0a4i-0930000000-6d672926131bd5767720"}, "peaks": [[106.064148, 1.0], [107.071068, 0.462247], [108.079376, 0.544041], [109.082565, 0.055475], [115.052902, 0.050147], [117.058723, 0.031875], [118.063065, 0.026914], [127.05249, 0.031138], [128.056641, 0.055892], [129.06752, 0.092707], [130.063995, 0.131748], [131.069138, 0.029931], [132.078064, 0.031499], [142.063583, 0.03736], [143.070587, 0.040908], [144.078369, 0.086672], [154.063004, 0.107791], [155.069046, 0.045446], [156.078339, 0.156967], [157.082291, 0.032155], [158.057632, 0.030664], [158.08902, 0.025424], [166.06366, 0.049622], [167.070435, 0.132144], [168.077621, 0.136291], [169.081009, 0.031929], [170.059387, 0.047062], [180.077911, 0.057402], [181.083725, 0.026407], [184.072754, 0.088691], [186.088257, 0.02526], [191.070572, 0.078819], [192.077789, 0.093991], [193.084595, 0.062641], [194.08754, 0.042353], [196.073334, 0.026242], [202.080109, 0.033276], [204.078339, 0.083251], [205.083466, 0.042862], [206.091751, 0.070325], [207.096359, 0.027432], [214.083191, 0.035289], [217.085953, 0.082906], [218.091248, 0.086566], [219.092682, 0.064494], [220.076416, 0.144667], [221.082581, 0.036321], [230.091583, 0.04588], [231.095047, 0.054756], [232.101028, 0.060537], [233.105011, 0.039631], [234.112686, 0.025379], [238.084991, 0.034994], [244.102417, 0.04838], [245.104904, 0.052414], [246.106415, 0.059496], [247.114456, 0.037835], [252.098892, 0.091571], [261.132874, 0.031261], [270.108643, 0.068878], [278.114258, 0.030092], [289.129425, 0.042677], [321.154938, 0.031416], [369.176331, 0.02972]], "ms2_explained_intensity": 0.6016}, {"metadata": {"COMPOUND_NAME": "C-Fluorocurarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "307.180000", "EXACTMASS": "307.18", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC=C1C[N+]2(CCC34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O)C", "INCHI": "InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/t14-,18-,20?,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474653", "EXTRACTSCAN": "94", "SCANS": "138", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "138", "FORMULA": "C20H23N2O+", "INCHIAUX": "ZEMNDQUOMWGCAZ-CVPVZSHVSA-O", "SELFIES": "[C][C][=C][C][N+1][Branch2][Ring1][=C][C][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][=Branch1][#C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=O][C]", "SPLASH": "splash10-067i-0950000000-30e067c396d26ce7a02f"}, "peaks": [[103.05378, 0.051303], [105.069412, 0.054368], [106.06572, 0.028216], [112.111252, 0.04308], [115.053818, 0.130455], [116.054321, 0.033658], [117.059044, 0.077264], [118.06459, 0.03397], [122.094994, 0.030253], [127.053551, 0.079667], [128.056976, 0.130965], [129.067596, 0.093856], [130.064804, 0.301379], [131.070404, 0.040201], [132.08046, 0.026481], [136.11142, 0.035827], [139.053116, 0.052741], [140.054153, 0.051221], [141.065308, 0.043266], [142.065399, 0.043298], [143.073151, 0.083802], [144.0802, 0.140268], [151.05365, 0.038098], [152.06105, 0.120044], [153.066864, 0.050684], [154.065002, 0.207456], [155.071487, 0.08658], [156.079987, 0.109049], [157.084854, 0.029909], [158.093079, 0.034866], [165.068863, 0.086188], [166.066422, 0.152648], [167.072968, 1.0], [168.079483, 0.85177], [169.082428, 0.143043], [170.083939, 0.037272], [178.070541, 0.092521], [179.075073, 0.110429], [180.080582, 0.836277], [181.085388, 0.287699], [182.091751, 0.135895], [183.089752, 0.31878], [184.08992, 0.068315], [185.105545, 0.034868], [190.067535, 0.036286], [191.072998, 0.240819], [192.080078, 0.273205], [193.087387, 0.250566], [194.095428, 0.297063], [195.097137, 0.117948], [196.102036, 0.165132], [197.104996, 0.061671], [198.113235, 0.033902], [203.075211, 0.041457], [204.080566, 0.466634], [205.086884, 0.347707], [206.094727, 0.399975], [207.101273, 0.24576], [208.10907, 0.172832], [209.108673, 0.082239], [210.113159, 0.033108], [216.081085, 0.072613], [217.088242, 0.261302], [218.095001, 0.259274], [219.100296, 0.168778], [220.108429, 0.336619], [221.111038, 0.175614], [222.124771, 0.251425], [223.125336, 0.083877], [224.12262, 0.02704], [230.095215, 0.068278], [231.101883, 0.08065], [232.109741, 0.102683], [233.113342, 0.112295], [234.110809, 0.042686], [234.123947, 0.061147], [235.119995, 0.087701], [236.140335, 0.16047], [237.143021, 0.038335], [243.099075, 0.030242], [246.125824, 0.039937], [247.124512, 0.035263], [248.14119, 0.083607], [249.138885, 0.058558], [250.127151, 0.072296], [251.132339, 0.031958], [259.12265, 0.034559], [261.135071, 0.026322], [264.141846, 0.058321], [279.183624, 0.034169], [307.180481, 0.316699], [308.183319, 0.081001]]}, {"metadata": {"COMPOUND_NAME": "Cabucine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.197000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@]2([H])CN3CCC(C4=C(N5)C=CC(OC)=C4)=C5[C@]3([H])C[C@]2([H])C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17+,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474654", "EXTRACTSCAN": "95", "SCANS": "94", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "94", "FORMULA": "C22H26N2O4", "INCHIAUX": "DTDADHMBRZKXSC-IEGSVRCHSA-N", "SELFIES": "[C][C@H1][C@@][Branch1][C][H][C][N][C][C][C][Branch1][S][C][=C][Branch1][C][N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][Ring1][Branch2][C@][Ring1][#C][Branch1][C][H][C][C@][Ring2][Ring1][Branch1][Branch1][C][H][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][=C]", "SPLASH": "splash10-05gi-0900000000-b3c9fd9206b70efdf84d"}, "peaks": [[108.080467, 0.026159], [115.05439, 0.075016], [117.069817, 0.048639], [124.039368, 0.032836], [130.065079, 0.168543], [130.072311, 0.035496], [131.072906, 0.462824], [131.080612, 0.089082], [142.065125, 0.074304], [143.072952, 0.42919], [143.080383, 0.075611], [144.080734, 0.089481], [147.080292, 0.030174], [154.065231, 0.03091], [157.088623, 0.02644], [158.060242, 0.043311], [159.067841, 0.98986], [159.075562, 0.154992], [159.092377, 0.057857], [160.074936, 0.049552], [172.075836, 0.02765], [173.083481, 0.053986], [174.091293, 1.0], [174.099365, 0.157756], [174.117126, 0.055878], [175.09491, 0.027287], [185.083405, 0.040851], [186.091278, 0.045351], [197.083496, 0.024889], [198.091019, 0.027942], [200.106873, 0.04927], [212.106827, 0.046088]], "ms2_explained_intensity": 0.9799}, {"metadata": {"COMPOUND_NAME": "Cadambine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.211000", "EXACTMASS": "544.206", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=CO[C@@H](OC2C(O)C(O)C(O)C(CO)O2)[C@@]3([H])[C@]1([H])C[C@]45N(CCC6=C5NC7=C6C=CC=C7)C[C@H]3O4", "INCHI": "InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18?,19+,20?,21?,22?,25+,26?,27+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474655", "EXTRACTSCAN": "96", "SCANS": "95", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "95", "FORMULA": "C27H32N2O10", "INCHIAUX": "OVRROYYXOBYCSR-OTZSZKQMSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][O][C@@H1][Branch2][Ring1][#Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][O][C@@][Branch1][C][H][C@][Ring2][Ring1][Ring1][Branch1][C][H][C][C@@][N][Branch2][Ring1][C][C][C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring2][O][Ring1][S]", "SPLASH": "splash10-003r-0697020000-4db09dfcd33c1051e977"}, "peaks": [[125.025558, 0.054415], [130.068665, 0.102537], [131.071976, 0.029124], [139.041931, 0.194147], [140.045212, 0.049175], [143.077576, 0.039898], [144.083923, 0.161613], [145.029022, 0.027572], [145.085403, 0.033969], [145.089767, 0.034103], [155.075851, 0.037268], [156.084366, 0.061335], [157.089447, 0.056652], [158.065292, 0.143091], [159.064209, 0.027739], [159.068558, 0.056578], [168.083405, 0.05805], [169.083832, 0.02966], [170.09938, 0.272379], [171.103134, 0.179651], [177.059647, 0.03323], [182.099258, 0.040944], [183.096725, 0.105303], [184.103378, 0.05718], [192.080734, 0.026463], [198.116425, 0.145724], [199.121628, 0.093626], [200.126343, 0.025088], [206.089966, 0.026179], [208.101242, 0.055378], [209.110352, 0.255379], [210.114014, 0.180356], [218.097946, 0.026558], [219.09552, 0.031164], [220.100174, 0.043583], [221.11055, 0.045183], [222.110443, 0.040682], [227.12146, 0.830434], [228.124969, 0.668001], [229.131027, 0.031874], [234.110321, 0.03482], [235.113739, 0.079356], [235.12558, 0.026553], [236.120544, 0.091922], [237.105972, 0.02653], [249.105469, 0.033993], [253.135788, 0.037934], [254.135971, 0.031416], [263.119446, 0.041466], [264.112854, 0.042877], [264.126526, 0.031646], [265.098816, 0.05286], [266.101532, 0.034166], [281.131592, 0.056964], [282.134064, 0.112327], [288.124481, 0.026447], [290.103394, 0.026053], [305.128998, 0.040633], [306.123901, 0.063832], [307.120331, 0.03991], [334.127686, 0.044537], [348.14389, 0.048434], [351.137878, 0.070843], [352.139313, 0.094645], [365.153137, 0.100607], [366.155212, 0.139979], [367.160736, 0.033431], [383.164124, 0.553014], [384.166473, 1.0], [385.169861, 0.169769], [545.211426, 0.110262], [546.217773, 0.680778], [547.220703, 0.151783]], "ms2_explained_intensity": 0.6106}, {"metadata": {"COMPOUND_NAME": "Callichiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "689.388000", "EXACTMASS": "688.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC=CC2=C1N[C@]34[C@@]25CCN6[C@H]3[C@]7(CCO[C@H]7CC6)C[C@H]4C[C@]58CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC", "INCHI": "InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474656", "EXTRACTSCAN": "97", "SCANS": "96", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "96", "FORMULA": "C42H48N4O5", "INCHIAUX": "AXSFWIGDSYMZQJ-JSVKVMEJSA-N", "SELFIES": "[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@][C@@][Ring1][Branch1][C][C][N][C@H1][Ring1][=Branch1][C@][Branch1][O][C][C][O][C@H1][Ring1][Branch1][C][C][Ring1][=Branch2][C][C@H1][Ring1][#C][C][C@][Ring1][S][C][N][C][C][C@@][C@@H1][Ring1][Branch1][C@@][Branch1][=Branch2][C@H1][Ring1][=Branch2][O][C][C][Ring1][Branch1][C][C][=Branch1][#C][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-0a4i-0001009000-4b1417d20c92d902744d"}, "peaks": [[168.080673, 0.054296], [196.075699, 0.029471], [228.101791, 0.086741], [319.144073, 0.072366], [331.143951, 0.029233], [333.159607, 0.147449], [462.2742, 0.02562], [629.348083, 0.06989], [657.343628, 1.0], [657.394958, 0.067685], [689.369141, 0.053422]], "ms2_explained_intensity": 0.926}, {"metadata": {"COMPOUND_NAME": "Camptothecine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "349.118000", "EXACTMASS": "348.111", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C2=C([C@@](O)(CC)C(OC2)=O)C=C(N1C3)C(C3=C4)=NC5=C4C=CC=C5", "INCHI": "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474657", "EXTRACTSCAN": "98", "SCANS": "97", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "97", "FORMULA": "C20H16N2O4", "INCHIAUX": "VSJKWCGYPAHWDS-FQEVSTJZSA-N", "SELFIES": "[O][=C][C][=C][Branch1][P][C@@][Branch1][C][O][Branch1][Ring1][C][C][C][Branch1][Branch1][O][C][Ring1][=Branch2][=O][C][=C][Branch1][Branch1][N][Ring1][=C][C][C][Branch1][Branch1][C][Ring1][Ring1][=C][=N][C][=C][Ring1][Ring2][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-014i-0390000000-431f98f9d0aef47ffe86"}, "peaks": [[114.044037, 0.045202], [115.051773, 0.072677], [128.047791, 0.077036], [140.047363, 0.083047], [141.054062, 0.058993], [142.06134, 0.024814], [151.051559, 0.060807], [152.05452, 0.05101], [165.065918, 0.035489], [166.063904, 0.061037], [167.069565, 0.092092], [168.066833, 0.202109], [169.07135, 0.067533], [177.055954, 0.032929], [178.062912, 0.076043], [179.068359, 0.068004], [180.076523, 0.079847], [181.074829, 0.123301], [182.079422, 0.038569], [190.062546, 0.101548], [191.069962, 0.196111], [192.075867, 0.17035], [193.082504, 0.077998], [194.089935, 0.056492], [203.066437, 0.040933], [204.077515, 0.132856], [205.07457, 0.475875], [206.08255, 0.284391], [207.088867, 0.101931], [216.069397, 0.066148], [217.075867, 0.184527], [218.081924, 0.570586], [219.088913, 1.0], [220.094894, 0.466167], [221.102783, 0.195489], [222.107574, 0.039039], [231.090378, 0.054564], [232.097977, 0.049933], [233.102921, 0.04789], [235.086121, 0.054574], [243.089325, 0.035089], [244.096359, 0.034153], [245.102905, 0.032788], [246.081268, 0.052871], [247.086441, 0.095418], [248.091797, 0.141333], [249.100113, 0.175431], [250.103668, 0.043035], [259.119995, 0.025548], [261.10437, 0.032834], [262.107666, 0.028615], [277.130676, 0.043983], [305.126495, 0.175549], [306.12915, 0.060081]], "ms2_explained_intensity": 0.8672}, {"metadata": {"COMPOUND_NAME": "Caracurine V", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.322000", "EXACTMASS": "584.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61", "INCHI": "InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474658", "EXTRACTSCAN": "99", "SCANS": "98", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "98", "FORMULA": "C38H40N4O2", "INCHIAUX": "CIRUUTNLDXXBKU-HCKBHOMASA-N", "SELFIES": "[C][C][N][C][C][=C][C][O][C@@H1][C@@H1][C@H1][Ring1][#Branch1][C][C@H1][Ring1][O][C@@][Ring1][=C][C@H1][Ring1][=Branch1][N][Branch2][Ring2][Branch2][C@H1][C@@H1][C@H1][C][C@H1][C@@][Branch1][P][C@H1][Ring1][=Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][N][Ring1][=N][C][C][Ring1][P][=C][C][O][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][#C][Ring1][=Branch1]", "SPLASH": "splash10-000i-0110090000-dabbda532a515103819e"}, "peaks": [[106.064354, 0.047462], [144.080734, 0.18888], [168.080399, 0.025183], [208.110214, 0.027866], [220.110687, 0.04404], [220.114136, 0.027017], [293.163147, 0.087265], [321.161011, 0.070964], [408.206055, 0.044093], [434.22345, 0.065066], [557.289673, 0.048799], [585.322083, 1.0], [585.337769, 0.225449], [585.367615, 0.04416]], "ms2_explained_intensity": 0.3477}, {"metadata": {"COMPOUND_NAME": "Carapanaubine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "429.202000", "EXACTMASS": "428.195", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(C([C@]1(C2)[H])=CO[C@H]([C@@]1(CN3CCC4(C(NC(C=C5OC)=C4C=C5OC)=O)[C@]23[H])[H])C)=O", "INCHI": "InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474659", "EXTRACTSCAN": "100", "SCANS": "99", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "99", "FORMULA": "C23H28N2O6", "INCHIAUX": "QIZNWMMOECVGAP-GHTUMPRVSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][=N][C][Branch1][=Branch1][C@][Branch1][C][C][H][=C][O][C@H1][Branch2][Ring2][=C][C@@][Ring1][#Branch1][Branch2][Ring2][#Branch1][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch2][Ring1][C][N][C][Branch1][Branch1][C][=C][O][C][=C][Ring1][=Branch2][C][=C][Ring1][=Branch1][O][C][=O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][C][H][H][C][=O]", "SPLASH": "splash10-00dj-0941000000-1eee6df4c227393f7ac8"}, "peaks": [[103.051132, 0.062161], [106.065216, 0.076707], [108.079132, 0.170003], [115.051231, 0.034763], [116.046371, 0.111607], [117.055809, 0.048436], [118.062302, 0.137387], [119.068939, 0.02904], [124.037201, 0.095745], [130.062302, 0.13925], [131.059692, 0.031437], [132.045074, 0.038904], [132.07312, 0.037689], [133.051529, 0.059562], [134.059494, 0.124377], [135.058563, 0.048156], [142.063293, 0.025599], [144.04332, 0.287525], [145.047867, 0.041117], [146.058853, 0.315737], [147.064102, 0.107726], [148.037949, 0.045054], [148.066925, 0.034173], [148.07399, 0.066255], [149.045532, 0.040134], [149.075592, 0.033965], [151.072998, 0.040346], [158.057999, 0.139827], [159.066162, 0.08893], [160.073151, 0.129472], [161.080338, 0.155362], [162.054367, 0.352272], [163.056641, 0.054813], [167.07312, 0.029395], [171.065094, 0.043901], [172.038254, 0.025897], [173.048645, 0.025954], [174.053909, 0.456142], [175.059631, 0.130599], [176.067886, 0.216313], [177.076874, 0.082465], [178.084091, 0.130443], [179.090103, 0.029218], [186.055588, 0.051509], [187.061661, 0.056206], [188.066406, 0.093808], [189.077179, 0.722453], [190.050064, 0.218736], [190.065765, 0.114703], [190.078827, 0.093123], [191.052048, 0.081126], [192.065445, 0.232759], [192.096024, 0.051402], [193.065765, 0.028119], [199.095993, 0.037808], [202.088593, 0.057534], [203.08934, 0.039326], [204.065033, 0.251469], [205.071136, 0.41215], [206.07724, 0.082675], [210.109344, 0.047309], [215.080231, 0.025991], [216.088287, 0.065937], [218.081146, 0.205026], [219.086349, 0.055565], [220.096176, 1.0], [221.097763, 0.156255], [222.110291, 0.057238], [223.115219, 0.026124], [229.093872, 0.027931], [230.105911, 0.134619], [231.105377, 0.025625], [232.097549, 0.037562], [246.104507, 0.043407], [247.107559, 0.028329], [261.12262, 0.175974], [262.127319, 0.030992], [273.121185, 0.165602], [274.128906, 0.038515], [297.124329, 0.034643], [299.141113, 0.054366], [309.086914, 0.030653], [310.096497, 0.037095], [325.124084, 0.121128], [326.117767, 0.04627], [327.166962, 0.039254], [353.148682, 0.025079], [369.182159, 0.042002], [397.179077, 0.550233], [398.182495, 0.190889], [399.180969, 0.029592], [429.203125, 0.261661], [430.206451, 0.121889], [431.208588, 0.0247]], "ms2_explained_intensity": 0.8903}, {"metadata": {"COMPOUND_NAME": "Catharanthine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.191000", "EXACTMASS": "336.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CCC1=C[C@H]2C[C@](C1[N@@](C2)CC3)(C(OC)=O)C4=C3C5=C(N4)C=CC=C5", "INCHI": "InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19?,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474660", "EXTRACTSCAN": "101", "SCANS": "100", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "100", "FORMULA": "C21H24N2O2", "INCHIAUX": "CMKFQVZJOWHHDV-CRWSDSFCSA-N", "SELFIES": "[C][C][C][=C][C@H1][C][C@][Branch1][N][C][Ring1][=Branch1][N@@][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-1f25936e65f48ecc43de"}, "peaks": [[103.054451, 0.04056], [105.069977, 0.034789], [115.054398, 0.066086], [117.067551, 0.072635], [127.054253, 0.048028], [128.052902, 0.037793], [133.064957, 0.044528], [143.072983, 0.107548], [144.080719, 1.0], [144.187241, 0.052668], [145.084015, 0.153854], [165.091064, 0.027143], [204.081009, 0.050681], [205.087097, 0.028101], [217.088776, 0.025228], [218.096069, 0.041343]], "ms2_explained_intensity": 0.8269}, {"metadata": {"COMPOUND_NAME": "Ceridimine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.291000", "EXACTMASS": "496.284", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@]([C@@]([C@H](C[C@@H]2C3=CC(NC=C4CCN)=C4C=C3)/C(C1)=C\\C)([H])C(OC)=O)([H])CC5=C2NC6=CC=CC=C56", "INCHI": "InChI=1S/C31H36N4O2/c1-4-18-17-35(2)28-15-25-22-7-5-6-8-26(22)34-30(25)24(14-23(18)29(28)31(36)37-3)19-9-10-21-20(11-12-32)16-33-27(21)13-19/h4-10,13,16,23-24,28-29,33-34H,11-12,14-15,17,32H2,1-3H3/b18-4-/t23-,24-,28+,29?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474661", "EXTRACTSCAN": "102", "SCANS": "101", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "101", "FORMULA": "C31H36N4O2", "INCHIAUX": "ZOBHQOIVLKIBTQ-SBSBCDAMSA-N", "SELFIES": "[C][N][C@@][Branch2][Ring2][#C][C@@][Branch2][Ring2][C][C@H1][Branch2][Ring1][Branch1][C][C@@H1][C][=C][C][Branch1][#Branch1][N][C][=C][C][C][N][=C][Ring1][Branch1][C][=C][Ring1][N][/C][Branch1][Branch1][C][Ring2][Ring1][Ring2][=C][\\C][Branch1][C][H][C][Branch1][Ring1][O][C][=O][Branch1][C][H][C][C][=C][Ring2][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]", "SPLASH": "splash10-001l-0930000000-8453db0a604a1027b2f2"}, "peaks": [[103.053703, 0.034055], [105.068428, 0.044415], [106.066078, 0.04392], [107.074081, 0.031948], [108.079254, 0.030252], [115.054611, 0.060407], [117.066307, 0.098375], [118.066856, 0.06036], [120.080383, 0.085641], [121.087509, 0.04768], [122.095596, 0.154615], [123.099266, 0.033631], [127.054451, 0.049287], [128.059158, 0.06896], [129.068695, 0.142349], [130.064896, 0.705042], [131.06958, 0.189967], [132.078003, 0.055672], [143.074692, 0.111955], [144.080643, 1.0], [144.188446, 0.025815], [145.084213, 0.186029], [146.093796, 0.06545], [148.076035, 0.034393], [150.090363, 0.163561], [151.09552, 0.029343], [154.065292, 0.082131], [155.071671, 0.072632], [156.079941, 0.250103], [157.083832, 0.083037], [158.094833, 0.113115], [159.091904, 0.171081], [160.094406, 0.045633], [165.077759, 0.133178], [166.076508, 0.074514], [167.073669, 0.140939], [168.080582, 0.182823], [169.08139, 0.02992], [170.09552, 0.144932], [171.095413, 0.059994], [172.098526, 0.031863], [173.107147, 0.033503], [174.091965, 0.053599], [178.08522, 0.161039], [179.087601, 0.052895], [180.091721, 0.095605], [180.101151, 0.717702], [181.100876, 0.205999], [182.099411, 0.062915], [182.112106, 0.074336], [183.094971, 0.029551], [184.109039, 0.024774], [191.072845, 0.028725], [192.081223, 0.06521], [193.087906, 0.083356], [194.093109, 0.149861], [195.097443, 0.055167], [196.108231, 0.031413], [204.08078, 0.113249], [205.088242, 0.127127], [206.096481, 0.110561], [206.11348, 0.052256], [207.102158, 0.082132], [208.110153, 0.069436], [217.088913, 0.128085], [218.094131, 0.128948], [219.101212, 0.084058], [220.109619, 0.124948], [221.113281, 0.06951], [222.125595, 0.114119], [223.128998, 0.063881], [230.095718, 0.068362], [231.103958, 0.116119], [232.10881, 0.112666], [233.110153, 0.065419], [234.122299, 0.067408], [236.13858, 0.027146], [244.110672, 0.05614], [245.115479, 0.035181], [246.127014, 0.095976], [247.127991, 0.079152], [248.107742, 0.03392], [248.121994, 0.031422], [249.12207, 0.025027], [258.121155, 0.029346], [269.10733, 0.044746], [270.114349, 0.031658], [271.119873, 0.031368], [274.122589, 0.054324], [275.128204, 0.036829], [277.160614, 0.029289], [279.151337, 0.028843], [280.134979, 0.04592], [283.12204, 0.052773], [284.126251, 0.031757], [292.141052, 0.024585], [293.110138, 0.024951], [294.146973, 0.038254], [295.123474, 0.025331], [297.138367, 0.027083], [305.16391, 0.062802], [306.155457, 0.069687], [307.151215, 0.030817], [311.17691, 0.038864], [319.178955, 0.086584], [320.182404, 0.042092], [337.191315, 0.208149], [338.194092, 0.130649], [339.197418, 0.027609], [345.137085, 0.02493], [449.223328, 0.062624], [450.227753, 0.062921]], "ms2_explained_intensity": 0.8584}, {"metadata": {"COMPOUND_NAME": "Eburnamonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.181000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]1(CC2=O)CCCN3CCC(C4=CC=CC=C4N25)=C5[C@]13[H]", "INCHI": "InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474662", "EXTRACTSCAN": "103", "SCANS": "102", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "102", "FORMULA": "C19H22N2O", "INCHIAUX": "WYJAPUKIYAZSEM-MOPGFXCFSA-N", "SELFIES": "[C][C][C@@][Branch1][Ring2][C][C][=O][C][C][C][N][C][C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][=C][Ring1][C][C@][Ring2][Ring1][Ring2][Ring1][=N][H]", "SPLASH": "splash10-00xu-0950000000-a37025270158b69ac150"}, "peaks": [[103.054031, 0.086552], [105.07029, 0.093783], [106.064728, 0.077514], [107.072739, 0.039459], [107.085121, 0.083452], [108.080345, 0.093379], [109.064377, 0.038252], [109.088531, 0.07629], [110.096291, 0.069505], [111.080261, 0.074032], [112.111816, 0.062207], [115.054268, 0.124175], [117.057251, 0.119637], [117.070168, 0.091258], [118.065117, 0.09996], [119.072929, 0.06786], [122.060234, 0.033666], [122.096413, 0.060218], [123.079712, 0.044393], [124.075798, 0.106192], [124.111984, 0.18584], [127.054863, 0.043889], [128.049377, 0.048296], [128.061691, 0.059984], [129.069687, 0.161975], [129.077148, 0.033046], [130.065201, 0.302243], [130.07222, 0.060292], [131.073029, 0.130471], [132.081009, 0.129701], [134.096924, 0.079165], [135.080933, 0.034328], [141.068817, 0.04269], [142.065338, 0.047463], [143.072815, 0.156005], [143.084045, 0.045719], [144.080887, 0.78249], [144.099518, 0.039726], [152.107513, 0.033035], [154.065247, 0.24202], [154.073456, 0.047271], [155.073135, 0.117897], [156.081299, 0.151376], [156.08902, 0.040857], [157.088348, 0.08582], [158.059906, 0.058841], [158.096161, 0.072187], [165.070526, 0.054148], [166.064926, 0.036529], [167.073196, 0.733029], [167.082809, 0.14483], [167.09317, 0.049215], [167.103943, 0.03703], [168.080765, 0.899733], [168.089386, 0.186979], [168.102097, 0.047539], [168.109818, 0.043704], [169.088486, 0.197022], [169.097427, 0.04833], [170.060349, 0.040529], [170.096542, 0.053749], [172.112244, 0.034143], [178.07692, 0.033935], [179.072632, 0.052999], [180.080826, 0.945854], [180.089645, 0.210484], [180.102112, 0.045291], [180.111633, 0.045496], [181.088821, 0.50769], [181.09816, 0.108395], [182.060303, 0.095266], [182.096756, 0.468616], [182.104721, 0.094031], [183.067245, 0.072751], [184.076096, 0.067534], [184.112457, 0.101239], [191.073044, 0.059357], [192.081451, 0.139585], [193.088593, 0.265609], [193.099304, 0.049529], [194.096298, 1.0], [194.105347, 0.180618], [194.116043, 0.04411], [194.121338, 0.041124], [194.12825, 0.035558], [195.104279, 0.556528], [195.113983, 0.10584], [196.075317, 0.482343], [196.112015, 0.198345], [196.121918, 0.0524], [197.083435, 0.410215], [198.127548, 0.065379], [204.080627, 0.090228], [205.088882, 0.071925], [206.096207, 0.275907], [206.105942, 0.058858], [207.067337, 0.051751], [207.103867, 0.167797], [208.075668, 0.181037], [208.085068, 0.053558], [208.112106, 0.449737], [208.121582, 0.076382], [209.083984, 0.184077], [209.093369, 0.032963], [209.118927, 0.117267], [210.091507, 0.456576], [210.1017, 0.082904], [210.127136, 0.138695], [211.098907, 0.125621], [212.10759, 0.039386], [218.095673, 0.04943], [220.076111, 0.147794], [220.112396, 0.151487], [220.12146, 0.038354], [221.083801, 0.069535], [221.120163, 0.072024], [222.091766, 0.816872], [222.101349, 0.181651], [222.115326, 0.05252], [222.126099, 0.081334], [223.099457, 0.558212], [223.110031, 0.107174], [223.122452, 0.356607], [223.132812, 0.090583], [224.106842, 0.551326], [224.116516, 0.114576], [224.130951, 0.285605], [224.138779, 0.066726], [224.142899, 0.076506], [225.11525, 0.197864], [233.082581, 0.033181], [234.091156, 0.168549], [234.103317, 0.04538], [235.099075, 0.097706], [236.10704, 0.610125], [236.116928, 0.116604], [236.129364, 0.035622], [236.141541, 0.054883], [237.114502, 0.29937], [237.124039, 0.057942], [237.138962, 0.05582], [238.122772, 0.343846], [238.15834, 0.033366], [248.106888, 0.101966], [249.11557, 0.054715], [250.122681, 0.0483], [251.130936, 0.043429], [252.138107, 0.082996]], "ms2_explained_intensity": 0.8796}, {"metadata": {"COMPOUND_NAME": "Homovincamone", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "309.196000", "EXACTMASS": "308.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)([C@@]3(CC)CCC1)C4=C2C5=CC=CC=C5N4C(CC3)=O", "INCHI": "InChI=1S/C20H24N2O/c1-2-20-10-5-12-21-13-9-15-14-6-3-4-7-16(14)22(17(23)8-11-20)18(15)19(20)21/h3-4,6-7,19H,2,5,8-13H2,1H3/t19-,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474663", "EXTRACTSCAN": "104", "SCANS": "103", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "103", "FORMULA": "C20H24N2O", "INCHIAUX": "FDZNWDCMPOFZMN-UXHICEINSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch1][O][C@@][Branch1][Ring1][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][=Branch1][C][C][Ring2][Ring1][C][=O]", "SPLASH": "splash10-02al-0910000000-8d6aaf3ec030d199f199"}, "peaks": [[103.054054, 0.073537], [105.06987, 0.160765], [105.077423, 0.02719], [106.064415, 0.064572], [107.072441, 0.026195], [107.085396, 0.127938], [108.08078, 0.225727], [108.088089, 0.042834], [109.088493, 0.035585], [110.096474, 0.846734], [110.103401, 0.132694], [110.120384, 0.036065], [111.104256, 0.150912], [111.110641, 0.025131], [112.11203, 0.173195], [115.053856, 0.102421], [115.060684, 0.027003], [117.057152, 0.131765], [117.064476, 0.032887], [117.069939, 0.069911], [118.064957, 0.058319], [119.085617, 0.039462], [120.080811, 0.082254], [122.060226, 0.029409], [122.096268, 0.060212], [124.075813, 0.075318], [124.112106, 0.179129], [124.120018, 0.033851], [127.05423, 0.07686], [128.049164, 0.091116], [128.062027, 0.120043], [129.069794, 0.305118], [129.077423, 0.053651], [130.065109, 0.773576], [130.072235, 0.121102], [130.087311, 0.032805], [132.080658, 0.148251], [134.096283, 0.032466], [136.074829, 0.027731], [136.112305, 0.062645], [142.064987, 0.078347], [143.072952, 0.246227], [143.083847, 0.073493], [144.080795, 1.0], [144.088486, 0.144304], [144.108398, 0.046599], [146.0961, 0.066897], [152.061996, 0.025992], [153.070175, 0.058917], [154.065277, 0.244191], [154.073715, 0.052572], [155.072891, 0.234127], [155.081772, 0.051595], [156.080872, 0.33979], [156.089188, 0.065562], [157.088608, 0.078835], [158.059784, 0.10853], [158.096268, 0.094473], [165.069565, 0.029678], [166.065247, 0.053351], [167.073227, 0.360031], [167.082169, 0.076285], [168.080841, 0.700389], [168.088959, 0.117696], [168.110168, 0.029528], [169.088806, 0.201251], [169.097504, 0.036754], [170.059967, 0.076513], [170.096497, 0.445347], [170.105408, 0.091846], [172.111572, 0.039293], [178.065506, 0.024812], [180.081009, 0.417312], [180.089752, 0.076907], [181.088425, 0.228171], [181.097092, 0.052655], [182.060135, 0.038269], [182.09639, 0.461433], [182.105728, 0.077299], [183.067703, 0.191926], [183.075943, 0.040974], [183.10405, 0.116594], [184.075485, 0.131261], [184.111877, 0.147217], [184.120361, 0.027778], [186.091232, 0.024667], [191.072235, 0.025596], [192.081131, 0.05694], [193.088867, 0.115344], [193.097672, 0.025468], [194.096283, 0.365822], [194.105331, 0.072437], [195.104126, 0.136179], [195.113831, 0.028746], [196.075592, 0.204158], [196.084885, 0.04254], [196.111938, 0.324577], [196.120712, 0.05749], [197.083649, 0.236852], [197.092651, 0.044023], [197.108032, 0.027398], [198.091187, 0.162625], [198.127518, 0.161499], [198.137619, 0.033538], [204.081192, 0.033552], [205.088699, 0.038353], [206.096039, 0.149656], [206.105652, 0.031632], [207.104202, 0.109804], [208.111923, 0.315389], [208.120346, 0.061581], [209.083481, 0.031141], [209.119629, 0.083691], [210.091064, 0.078272], [210.127792, 0.253466], [210.137009, 0.050703], [211.099213, 0.045241], [212.106705, 0.025526], [218.096649, 0.042246], [219.103561, 0.030574], [220.075348, 0.024904], [220.111984, 0.170146], [221.119858, 0.054896], [222.09137, 0.105885], [222.127579, 0.197084], [222.137512, 0.027089], [223.123138, 0.083755], [224.107056, 0.060814], [224.143036, 0.152977], [226.122742, 0.064475], [232.112701, 0.025648], [234.090744, 0.036122], [234.127747, 0.077874], [236.106857, 0.077068], [236.143295, 0.026168], [237.138321, 0.143922], [237.148102, 0.032018], [238.122177, 0.028672], [248.106613, 0.039528], [251.154068, 0.042419], [262.122498, 0.042085], [279.148346, 0.035131]], "ms2_explained_intensity": 0.8766}, {"metadata": {"COMPOUND_NAME": "N-Me Dregamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.217000", "EXACTMASS": "368.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]([C@H]([C@@H]1C(OC)=O)CC2=O)CN([C@@H]1CC3=C2N(C)C4=CC=CC=C34)C", "INCHI": "InChI=1S/C22H28N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h6-9,13,15,18,20H,5,10-12H2,1-4H3/t13-,15+,18+,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474664", "EXTRACTSCAN": "105", "SCANS": "104", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "104", "FORMULA": "C22H28N2O3", "INCHIAUX": "NGXHJEBLMJISCN-FSPMTTQMSA-N", "SELFIES": "[C][C][C@H1][Branch1][=C][C@H1][Branch1][Branch2][C@@H1][C][Branch1][Ring1][O][C][=O][C][C][=O][C][N][Branch2][Ring1][#Branch1][C@@H1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C]", "SPLASH": "splash10-0006-0930000000-30984282a18e0aa36f54"}, "peaks": [[103.054024, 0.039468], [105.070023, 0.057046], [107.072884, 0.050114], [108.080849, 0.054831], [109.064529, 0.028076], [110.060165, 0.145123], [110.066925, 0.027305], [110.096794, 0.061872], [111.067825, 0.038661], [115.053619, 0.031911], [117.057281, 0.039119], [117.070244, 0.035878], [119.085426, 0.076556], [120.080994, 0.030035], [122.096512, 0.717385], [122.103729, 0.104], [122.117516, 0.027713], [123.06781, 0.039413], [124.112221, 0.060007], [127.054283, 0.025045], [128.049835, 0.033203], [130.065292, 0.076396], [131.073151, 0.14043], [131.081146, 0.025035], [132.080734, 0.078341], [136.112534, 0.044726], [138.054779, 0.060676], [138.091522, 0.347855], [138.099655, 0.06597], [138.128143, 0.117352], [138.135651, 0.027437], [140.107056, 0.184591], [140.115509, 0.039309], [143.073181, 0.085487], [144.080841, 1.0], [144.08876, 0.166546], [144.108307, 0.048515], [150.091339, 0.229007], [150.09935, 0.045936], [152.07048, 0.063731], [152.107422, 0.03278], [155.073547, 0.02607], [156.080872, 0.027165], [157.088379, 0.064707], [158.060043, 0.116935], [158.096725, 0.135767], [158.104858, 0.0262], [164.107071, 0.106478], [165.069977, 0.055241], [166.086395, 0.049734], [167.072983, 0.130113], [167.08342, 0.026737], [168.081039, 0.108547], [168.101929, 0.182636], [168.110428, 0.039804], [169.088394, 0.047106], [170.096054, 0.105658], [172.075806, 0.111397], [179.085861, 0.031822], [180.080811, 0.219272], [180.089035, 0.041948], [180.101532, 0.030299], [181.088577, 0.29911], [181.097839, 0.066324], [182.096176, 0.159519], [182.10376, 0.032455], [182.117737, 0.177643], [182.127045, 0.045785], [183.067902, 0.070862], [184.075745, 0.050135], [191.072739, 0.061281], [192.080902, 0.062013], [193.088486, 0.065746], [194.096466, 0.431504], [194.10495, 0.0713], [196.075653, 0.055551], [196.112152, 0.087971], [197.083221, 0.084234], [198.091446, 0.039596], [204.080978, 0.04086], [205.088882, 0.071998], [206.096237, 0.285507], [206.105362, 0.059133], [207.104202, 0.389459], [207.113861, 0.074472], [208.075745, 0.1297], [208.111526, 0.174153], [209.083542, 0.043593], [210.091476, 0.168843], [217.088547, 0.029751], [218.096313, 0.07437], [219.104034, 0.059551], [220.075928, 0.03562], [220.112427, 0.130149], [221.083801, 0.045643], [221.119598, 0.08898], [222.091248, 0.096493], [222.127472, 0.052303], [223.099182, 0.033511], [224.106812, 0.049673], [231.104492, 0.061577], [232.11203, 0.072263], [233.119736, 0.033533], [234.091568, 0.183258], [234.127563, 0.060399], [235.099197, 0.07813], [235.135849, 0.04646], [236.107285, 0.031324], [236.143112, 0.043691], [245.1203, 0.033325], [246.128067, 0.025463], [248.107452, 0.081168], [249.11467, 0.052702], [250.158951, 0.038], [251.094391, 0.109329], [265.133667, 0.04586], [274.110748, 0.026976], [289.133453, 0.10197]], "ms2_explained_intensity": 0.9603}, {"metadata": {"COMPOUND_NAME": "Cinchonamine HCl", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OCCC1=C([C@@]2([H])[N@@](CC3)C[C@H](C=C)[C@@H]3C2)NC4=CC=CC=C14", "INCHI": "InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474665", "EXTRACTSCAN": "106", "SCANS": "105", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "105", "FORMULA": "C19H24N2O", "INCHIAUX": "YAUKSCGKZYUZRH-DEYYWGMASA-N", "SELFIES": "[O][C][C][C][=C][Branch2][Ring1][=Branch1][C@@][Branch1][C][H][N@@][Branch1][Ring1][C][C][C][C@H1][Branch1][Ring1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][O][N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-03e9-0900000000-2842ee1b1eadc138126a"}, "peaks": [[103.054039, 0.030663], [105.069679, 0.028184], [106.065514, 0.049896], [108.080864, 0.135738], [110.096252, 1.0], [110.190079, 0.070701], [111.099754, 0.098866], [115.054047, 0.065548], [116.059143, 0.025451], [117.059402, 0.132808], [118.064407, 0.035144], [124.111938, 0.060801], [127.054008, 0.034845], [128.05867, 0.075539], [129.068756, 0.061139], [130.06543, 0.240779], [131.072388, 0.111684], [132.080643, 0.207144], [136.111908, 0.036887], [142.065781, 0.024905], [143.073151, 0.222499], [144.080444, 0.23299], [145.084702, 0.030031], [154.065369, 0.030956], [156.080597, 0.068624], [158.096359, 0.112354], [167.073303, 0.050552], [168.080215, 0.044247], [174.091705, 0.126272], [180.08075, 0.053284], [181.08728, 0.0253], [182.095932, 0.030703], [194.096146, 0.04018], [208.111725, 0.031302], [210.127808, 0.098118], [228.138428, 0.055803], [282.185852, 0.025754]], "ms2_explained_intensity": 0.8861}, {"metadata": {"COMPOUND_NAME": "Cinchonidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.180000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)C3=CC=NC4=CC=CC=C34", "INCHI": "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474666", "EXTRACTSCAN": "107", "SCANS": "106", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "106", "FORMULA": "C19H22N2O", "INCHIAUX": "KMPWYEUPVWOPIM-KODHJQJWSA-N", "SELFIES": "[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]", "SPLASH": "splash10-00lu-0900000000-b7f98b81f9643406cf44"}, "peaks": [[101.038551, 0.065218], [103.054337, 0.060225], [105.069702, 0.063427], [106.065308, 0.061816], [108.080742, 0.167673], [115.054276, 0.232578], [120.080688, 0.037353], [122.096489, 0.040378], [127.054367, 0.052008], [128.049576, 0.256556], [129.057312, 0.079694], [130.065231, 1.0], [130.073212, 0.104143], [134.096268, 0.063568], [136.112152, 0.039955], [142.065292, 0.30916], [142.073349, 0.037626], [143.073212, 0.242051], [144.080948, 0.08896], [154.065247, 0.320465], [155.07309, 0.05946], [156.080902, 0.275081], [158.060013, 0.100893], [159.067841, 0.050182], [166.065277, 0.100879], [167.073029, 0.405966], [167.081635, 0.048431], [168.080917, 0.207665], [169.076126, 0.043834], [172.075592, 0.050108], [180.080673, 0.151716], [181.076065, 0.06605], [183.068054, 0.040092], [184.075653, 0.078744], [192.080612, 0.054329], [193.088715, 0.044545], [194.096359, 0.078176], [204.080841, 0.078645], [206.096252, 0.050478], [218.096054, 0.061843], [221.107468, 0.037614], [235.123047, 0.038616]], "ms2_explained_intensity": 0.9651}, {"metadata": {"COMPOUND_NAME": "Cinchonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.180000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O", "INCHI": "InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474667", "EXTRACTSCAN": "108", "SCANS": "107", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "107", "FORMULA": "C19H22N2O", "INCHIAUX": "KMPWYEUPVWOPIM-QAMTZSDWSA-N", "SELFIES": "[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][#C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O]", "SPLASH": "splash10-00lr-0900000000-06a8350bc762e54535d0"}, "peaks": [[101.038597, 0.078694], [103.054047, 0.062087], [105.06987, 0.054713], [106.065247, 0.067413], [108.080788, 0.144923], [115.054161, 0.360464], [115.06086, 0.046287], [118.064507, 0.024908], [120.080902, 0.057284], [122.096359, 0.03155], [127.054169, 0.064645], [128.049469, 0.310335], [128.057297, 0.053074], [129.057144, 0.090796], [129.068939, 0.038063], [130.06517, 1.0], [130.072525, 0.147547], [130.091324, 0.049858], [134.095963, 0.063406], [136.112198, 0.032258], [139.053925, 0.028144], [140.049622, 0.032647], [142.064972, 0.324126], [142.072418, 0.060221], [143.072906, 0.25151], [143.080307, 0.041287], [144.080963, 0.098665], [152.061981, 0.03985], [154.06517, 0.33896], [154.072601, 0.067113], [155.072723, 0.070446], [156.080811, 0.285732], [156.088562, 0.049817], [158.059891, 0.119654], [159.067734, 0.041583], [166.064941, 0.140813], [166.073044, 0.028508], [167.07312, 0.568589], [167.080521, 0.085723], [168.08078, 0.206755], [168.08905, 0.041372], [170.060104, 0.026623], [172.075546, 0.04723], [179.072739, 0.028342], [180.080658, 0.22825], [180.089447, 0.039993], [181.076279, 0.139271], [184.07608, 0.082729], [191.073151, 0.033815], [192.080795, 0.066111], [193.088791, 0.06071], [194.0961, 0.064653], [204.080963, 0.154378], [206.096283, 0.050833], [207.091309, 0.02557], [217.088226, 0.045713], [218.0961, 0.068017], [219.091751, 0.032929], [221.107132, 0.042032], [235.122833, 0.031007]], "ms2_explained_intensity": 0.898}, {"metadata": {"COMPOUND_NAME": "Condylocarpine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.175000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2CCN3[C@H]/1[C@@]4(C5=CC=CC=C5NC4=C2C(OC)=O)CC3", "INCHI": "InChI=1S/C20H22N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13-,18+,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474668", "EXTRACTSCAN": "109", "SCANS": "108", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "108", "FORMULA": "C20H22N2O2", "INCHIAUX": "BJAFGFIFFFKGKA-VHYXBIGDSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C][N][C@H1][-/Ring1][=Branch1][C@@][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Ring1][#C][C][Branch1][Ring1][O][C][=O][C][C][Ring2][Ring1][C]", "SPLASH": "splash10-052f-0690000000-b3f56d24f33a55f30ff2"}, "peaks": [[115.054222, 0.037543], [122.060265, 0.033625], [128.049561, 0.086024], [128.062057, 0.039863], [129.070129, 0.113944], [130.064804, 0.076971], [151.054138, 0.026322], [152.062317, 0.056223], [154.065384, 0.044861], [156.044342, 0.067958], [156.081009, 0.065294], [165.069901, 0.18388], [165.07901, 0.031], [166.064835, 0.061496], [166.076172, 0.03087], [167.073196, 0.320582], [167.08313, 0.068439], [168.081039, 0.109097], [178.065231, 0.055402], [178.077713, 0.09924], [179.073318, 0.12184], [179.084396, 0.040165], [180.080841, 0.340992], [180.08934, 0.071464], [180.111893, 0.026349], [181.088287, 0.093035], [190.065384, 0.095101], [191.072922, 0.54567], [191.082626, 0.088532], [191.104965, 0.027297], [192.080917, 0.636906], [192.089966, 0.110078], [192.112076, 0.035243], [193.088593, 0.907055], [193.097427, 0.134211], [193.120346, 0.048888], [194.096436, 0.855633], [194.105652, 0.126811], [194.123352, 0.045864], [203.072876, 0.087845], [204.080811, 1.0], [204.089661, 0.131101], [204.108627, 0.047506], [205.088623, 0.605495], [205.098602, 0.088698], [205.121567, 0.039269], [206.096359, 0.95112], [206.105347, 0.108986], [206.129593, 0.054599], [207.091537, 0.038605], [207.113159, 0.034848], [208.112228, 0.408564], [216.080246, 0.039184], [217.088593, 0.791198], [217.098068, 0.069318], [218.096527, 0.428333], [219.067596, 0.068927], [219.103134, 0.221133], [219.112991, 0.049106], [219.126343, 0.025504], [220.07547, 0.200141], [220.099319, 0.14137], [220.111771, 0.463777], [220.121521, 0.092667], [221.106766, 0.048798], [222.091354, 0.102548], [222.127548, 0.072298], [230.096024, 0.114831], [231.104584, 0.062374], [232.075089, 0.027457], [232.111923, 0.237924], [232.121826, 0.048344], [233.083466, 0.209053], [233.092987, 0.033429], [233.10733, 0.169709], [234.090668, 0.100051], [234.115509, 0.223362], [234.127319, 0.123204], [236.107361, 0.076691], [246.091705, 0.033826], [247.086838, 0.049516], [247.123047, 0.074085], [248.09436, 0.043598], [248.106949, 0.161365], [248.117279, 0.029249], [249.138916, 0.310843], [261.102448, 0.067397], [275.117523, 0.032851]], "ms2_explained_intensity": 0.9837}, {"metadata": {"COMPOUND_NAME": "Condylocarpine N-oxide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.171000", "EXACTMASS": "338.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1C(CC2)C(C(OC)=O)=C3NC4=CC=CC=C4[C@@]35[C@@H]/1[N@+]2([O-])CC5", "INCHI": "InChI=1S/C20H22N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13?,18-,20-,22-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474669", "EXTRACTSCAN": "110", "SCANS": "109", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "109", "FORMULA": "C20H22N2O3", "INCHIAUX": "VSVUYWHJSOBUDT-BFPRUOFYSA-N", "SELFIES": "[C][/C][=C][C][Branch1][Ring1][C][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C@@H1][-/Ring2][Ring1][Ring1][N@+1][Ring1][P][Branch1][C][O-1][C][C][Ring1][=Branch1]", "SPLASH": "splash10-0a4l-0591000000-b294fc21b3decddda32c"}, "peaks": [[105.057182, 0.041821], [106.064148, 0.045206], [108.079498, 0.036985], [115.052826, 0.074473], [116.052361, 0.029792], [117.05764, 0.033081], [118.063072, 0.03542], [120.079323, 0.032394], [121.087082, 0.044752], [127.05275, 0.035614], [128.054855, 0.093295], [129.067398, 0.071225], [130.064621, 0.080907], [132.078552, 0.037729], [139.052078, 0.035103], [140.051422, 0.029186], [142.063065, 0.03013], [143.071625, 0.049204], [144.080521, 0.074959], [151.05365, 0.07786], [152.057404, 0.138114], [153.063522, 0.048684], [154.063736, 0.106174], [155.069427, 0.073071], [156.078217, 0.098835], [157.084381, 0.027877], [163.052811, 0.026045], [164.058334, 0.057112], [165.068192, 0.287102], [166.068619, 0.14494], [167.072098, 0.255342], [168.077576, 0.12855], [169.075607, 0.039201], [176.059937, 0.027262], [177.06041, 0.090687], [178.068237, 0.184718], [179.071655, 0.148237], [180.07988, 0.285611], [181.084503, 0.108397], [182.090866, 0.048489], [190.065018, 0.189281], [191.071503, 0.554745], [192.078812, 0.63109], [193.085922, 0.39196], [194.09317, 0.25311], [195.097031, 0.05067], [202.073715, 0.025788], [203.073517, 0.068814], [204.07933, 0.632069], [205.084793, 0.445234], [206.092346, 0.738381], [207.095917, 0.330114], [208.104584, 0.181818], [209.106979, 0.079645], [216.07901, 0.069781], [217.086853, 0.260451], [218.092209, 0.460122], [219.095184, 0.477839], [220.09845, 0.387243], [221.105789, 0.317549], [222.107224, 0.093253], [230.09346, 0.058957], [231.092484, 0.129518], [232.098999, 0.207216], [233.105103, 0.420282], [234.112961, 0.488012], [235.116394, 0.270713], [236.118179, 0.060817], [238.08728, 0.046601], [245.105377, 0.095649], [246.111679, 0.08197], [247.119247, 0.374666], [248.117584, 0.343199], [249.132004, 0.188546], [250.134903, 0.039403], [252.100204, 0.10704], [253.107559, 0.070064], [260.10849, 0.026843], [261.136047, 0.236071], [262.14325, 0.287686], [263.149597, 0.174747], [264.150055, 0.032907], [266.118225, 0.043945], [275.116791, 0.062042], [279.111938, 0.194867], [280.12326, 0.07023], [289.13205, 0.116108], [290.138672, 0.057413], [307.142883, 1.0], [307.298676, 0.0261], [308.145416, 0.310582], [309.150818, 0.037044], [321.157196, 0.035502]], "ms2_explained_intensity": 0.7927}, {"metadata": {"COMPOUND_NAME": "Conodiparine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "751.406000", "EXACTMASS": "750.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@@H](C)[C@@]([C@@]12[H])([H])C[C@@H]3C[C@@]1(C(OC)=O)C4=C(C5=CC([C@H]6C[C@@H]([C@@]7(C(OC)=O)CO)/C(CN([C@@H]7CC8=C6NC9=CC=CC=C89)C)=C\\C)=C(OC)C=C5N4)CC[N@]2C3", "INCHI": "InChI=1S/C44H54N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,23-24,28,31,33,37,40,45-46,49-50H,12-14,16-17,19-22H2,1-6H3/b25-7-/t23-,24+,28+,31+,33+,37+,40-,43+,44-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474670", "EXTRACTSCAN": "111", "SCANS": "110", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "110", "FORMULA": "C44H54N4O7", "INCHIAUX": "YCZBPVXCHDXNAB-VJNDYGQUSA-N", "SELFIES": "[O][C@@H1][Branch1][C][C][C@@][Branch1][Ring1][C@@][H][Branch1][C][H][C][C@@H1][C][C@@][Ring1][#Branch1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][Branch2][=Branch1][Ring2][C][=C][C][Branch2][Ring2][S][C@H1][C][C@@H1][Branch1][N][C@@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][/C][Branch2][Ring1][#Branch2][C][N][Branch2][Ring1][Ring2][C@@H1][Ring1][O][C][C][=C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][\\C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][Ring1][N][Ring2][Ring2][=Branch1][C][C][N@][Ring2][Branch1][Ring2][C][Ring2][Ring2][P]", "SPLASH": "splash10-00ai-0966003400-2a4a201909e86194e684"}, "peaks": [[110.096306, 0.032039], [120.079941, 0.032184], [122.096054, 0.139251], [130.064728, 0.167923], [134.096191, 0.055549], [136.11174, 0.262733], [136.119751, 0.03895], [144.08075, 0.065878], [150.091156, 0.037231], [152.106689, 0.089224], [156.080292, 0.120432], [158.096024, 0.283117], [158.104828, 0.046742], [168.080734, 0.031598], [180.101562, 1.0], [180.110092, 0.164397], [180.132385, 0.046005], [182.096909, 0.033889], [182.117569, 0.173116], [184.07576, 0.052838], [194.059738, 0.064729], [194.096085, 0.033423], [194.116898, 0.064861], [196.075775, 0.045404], [208.111328, 0.033827], [212.128204, 0.148418], [220.111603, 0.173432], [220.121979, 0.032371], [225.138657, 0.067649], [226.086166, 0.091684], [228.101318, 0.031007], [234.127396, 0.032387], [238.086136, 0.033798], [246.127197, 0.097198], [248.106918, 0.275862], [248.117691, 0.049686], [248.142822, 0.038463], [250.122345, 0.039276], [264.138062, 0.035275], [266.117767, 0.035957], [274.122131, 0.066148], [276.138336, 0.044671], [279.149017, 0.417211], [279.160095, 0.091415], [280.133026, 0.396854], [305.164673, 0.115051], [306.148712, 0.107894], [309.159912, 0.128824], [311.175598, 0.076127], [319.180756, 0.134651], [324.158966, 0.041654], [333.195526, 0.031423], [337.189911, 0.064425], [341.185547, 0.296641], [341.19751, 0.069531], [347.173553, 0.039282], [366.194122, 0.031209], [367.201599, 0.17809], [379.201477, 0.667254], [379.245972, 0.034994], [385.211365, 0.036735], [393.216705, 0.168563], [393.227631, 0.042258], [411.227478, 0.136402], [411.239777, 0.031203], [457.249298, 0.066738], [488.29187, 0.083957], [546.295227, 0.038459], [612.321777, 0.060033], [640.317871, 0.09433], [643.362549, 0.042143], [671.358643, 0.140526], [671.372314, 0.054105], [672.343933, 0.678128], [672.400635, 0.040823], [689.368408, 0.050038], [690.353943, 0.134219], [702.355652, 0.063545], [703.38623, 0.540273], [703.443481, 0.031851], [721.397034, 0.595284], [721.448425, 0.036312], [733.39679, 0.129057], [751.404907, 0.152919], [751.421326, 0.047915]], "ms2_explained_intensity": 0.9673}, {"metadata": {"COMPOUND_NAME": "Conodiparine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "751.406000", "EXACTMASS": "750.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@H](C2(C(OC)=O)CO)CC3=C([C@@]([H])(C4=C(NC5=C6CCN7[C@]8([H])[C@@]5(C(OC)=O)C[C@](C7)([H])C[C@]8([H])[C@@H](O)C)C6=CC=C4OC)C[C@@]2([H])/C(C1)=C\\C)NC9=CC=CC=C93", "INCHI": "InChI=1S/C44H54N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,23-24,29,31-32,35,40,45-46,49-50H,14-22H2,1-6H3/b25-7-/t23-,24-,29+,31+,32-,35-,40-,43?,44?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474671", "EXTRACTSCAN": "112", "SCANS": "111", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "111", "FORMULA": "C44H54N4O7", "INCHIAUX": "ZDXOLFVIYJGKKI-IAVOZNEPSA-N", "SELFIES": "[C][N][C@H1][Branch1][N][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][C][C][=C][Branch2][#Branch1][Branch1][C@@][Branch1][C][H][Branch2][Branch1][=N][C][=C][Branch2][Ring2][N][N][C][=C][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@][Branch1][Ring2][C][Ring1][O][Branch1][C][H][C][C@][Ring1][=N][Branch1][C][H][C@@H1][Branch1][C][O][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=N][O][C][C][C@@][Ring2][Ring2][=N][Branch1][C][H][/C][Branch1][Branch1][C][Ring2][Branch1][C][=C][\\C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][P]", "SPLASH": "splash10-00di-0444109600-e1ff1b35d4031c08d6c2"}, "peaks": [[122.096443, 0.050723], [130.065079, 0.05232], [134.095947, 0.048746], [135.10437, 0.04651], [136.11203, 0.145115], [144.081726, 0.025513], [148.112259, 0.034333], [156.081726, 0.062652], [158.096161, 0.031979], [180.101868, 0.268621], [180.112488, 0.049893], [182.117889, 0.033244], [194.059906, 0.046396], [206.118484, 0.02731], [212.128128, 0.030433], [220.112411, 0.101479], [226.086594, 0.055236], [246.129333, 0.069547], [248.106506, 0.082878], [264.137421, 0.027499], [274.122131, 0.067687], [279.149658, 0.06006], [280.13327, 0.173165], [280.141357, 0.060256], [305.165405, 0.048134], [306.15033, 0.066342], [309.158936, 0.027795], [321.194855, 0.027786], [337.189941, 0.03481], [339.206268, 0.046105], [379.201691, 0.258644], [379.213318, 0.121254], [393.217621, 0.098507], [395.235809, 0.024676], [397.211853, 0.028486], [411.228577, 0.073668], [447.263824, 0.090164], [479.228851, 0.035526], [488.289398, 0.044906], [522.276489, 0.029313], [546.293701, 0.028532], [551.254944, 0.029368], [600.319702, 0.029869], [612.322571, 0.07231], [614.33551, 0.025864], [632.345581, 0.05573], [632.354736, 0.038803], [640.3172, 0.108931], [640.329712, 0.039958], [671.3573, 0.080013], [671.36908, 0.036563], [672.34314, 1.0], [672.401489, 0.064829], [677.407837, 0.025686], [690.353455, 0.054903], [690.36438, 0.036343], [702.354553, 0.035717], [703.384949, 0.566379], [703.427185, 0.029031], [703.442871, 0.028501], [721.395264, 0.311844], [721.433289, 0.024695], [733.396484, 0.080577], [751.403625, 0.056725], [751.411804, 0.034571]], "ms2_explained_intensity": 0.9742}, {"metadata": {"COMPOUND_NAME": "Conodiparine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "749.390000", "EXACTMASS": "748.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@H](C2(C(OC)=O)CO)CC3=C([C@@]([H])(C4=C(OC)C=C(NC5=C6CCN7[C@]8([H])[C@@]5(C(OC)=O)C[C@](C7)([H])C[C@]8([H])C(C)=O)C6=C4)C[C@@]2([H])/C(C1)=C\\C)NC9=CC=CC=C93", "INCHI": "InChI=1S/C44H52N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,24,28,31,33,37,40,45-46,49H,12-14,16-17,19-22H2,1-6H3/b25-7-/t24-,28+,31+,33-,37-,40-,43?,44?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474672", "EXTRACTSCAN": "113", "SCANS": "112", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "112", "FORMULA": "C44H52N4O7", "INCHIAUX": "PGDILKUTALVFQB-BDTPMRRLSA-N", "SELFIES": "[C][N][C@H1][Branch1][N][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][C][C][=C][Branch2][#Branch1][#Branch1][C@@][Branch1][C][H][Branch2][Branch1][#C][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][N][N][C][=C][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@][Branch1][Ring2][C][Ring1][O][Branch1][C][H][C][C@][Ring1][=N][Branch1][C][H][C][Branch1][C][C][=O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C][C][C@@][Ring2][Ring2][=N][Branch1][C][H][/C][Branch1][Branch1][C][Ring2][Branch1][C][=C][\\C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][P]", "SPLASH": "splash10-001i-0965101300-7670aa03a9dbe18456c8"}, "peaks": [[118.065788, 0.047185], [122.096931, 0.048797], [130.064423, 0.098321], [136.073685, 0.04913], [144.08075, 0.05802], [150.091064, 0.114715], [152.106674, 0.080354], [156.081604, 0.122275], [158.096466, 0.258239], [158.105347, 0.053144], [160.074524, 0.047635], [166.085495, 0.097869], [167.071304, 0.04567], [180.101974, 1.0], [180.111862, 0.204583], [180.123291, 0.043815], [180.131866, 0.042125], [182.097031, 0.045537], [182.118027, 0.134669], [196.073807, 0.065671], [198.090469, 0.048955], [208.111115, 0.069452], [210.112061, 0.053193], [212.127914, 0.165018], [212.133804, 0.042106], [220.111237, 0.082551], [221.120056, 0.053317], [225.138626, 0.054704], [227.153687, 0.051266], [236.142731, 0.058587], [246.127823, 0.063324], [248.107117, 0.19804], [248.116928, 0.061229], [248.146805, 0.043918], [250.120529, 0.081789], [279.149261, 0.363105], [279.163025, 0.085334], [280.133575, 0.249575], [292.132416, 0.079905], [305.163818, 0.065968], [309.1604, 0.100088], [310.141296, 0.048313], [335.174255, 0.31361], [335.184357, 0.092148], [337.188293, 0.069121], [341.185852, 0.269924], [341.19931, 0.069599], [349.189362, 0.050694], [363.168182, 0.053009], [367.201813, 0.198866], [383.196075, 0.056722], [395.195801, 0.232477], [395.216125, 0.042543], [409.210327, 0.207655], [409.224182, 0.055222], [461.240417, 0.07198], [463.256378, 0.04498], [463.261719, 0.045019], [473.243835, 0.055746], [504.28067, 0.05493], [530.272827, 0.042093], [628.312134, 0.043833], [656.314636, 0.066158], [687.35199, 0.069047], [687.36731, 0.046631], [688.333496, 0.182964], [688.34967, 0.069326], [718.346069, 0.053753], [719.380188, 0.626188], [719.400391, 0.138337], [749.388062, 0.121876], [749.395142, 0.103058], [749.409607, 0.044919]], "ms2_explained_intensity": 0.9412}, {"metadata": {"COMPOUND_NAME": "Conodiparine D", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "749.389000", "EXACTMASS": "748.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@H](C2(C(OC)=O)CO)CC3=C([C@@]([H])(C4=C(NC5=C6CCN7[C@]8([H])[C@@]5(C(OC)=O)C[C@](C7)([H])C[C@]8([H])C(C)=O)C6=CC=C4OC)C[C@@]2([H])/C(C1)=C\\C)NC9=CC=CC=C93", "INCHI": "InChI=1S/C44H52N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,24,29,31-32,35,40,45-46,49H,14-22H2,1-6H3/b25-7-/t24-,29+,31+,32-,35-,40-,43?,44?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474673", "EXTRACTSCAN": "114", "SCANS": "113", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "113", "FORMULA": "C44H52N4O7", "INCHIAUX": "IPOIURWVTPXYSD-RJBAIWRESA-N", "SELFIES": "[C][N][C@H1][Branch1][N][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][C][C][=C][Branch2][#Branch1][Branch1][C@@][Branch1][C][H][Branch2][Branch1][=N][C][=C][Branch2][Ring2][N][N][C][=C][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@][Branch1][Ring2][C][Ring1][O][Branch1][C][H][C][C@][Ring1][=N][Branch1][C][H][C][Branch1][C][C][=O][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=N][O][C][C][C@@][Ring2][Ring2][=N][Branch1][C][H][/C][Branch1][Branch1][C][Ring2][Branch1][C][=C][\\C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][P]", "SPLASH": "splash10-001j-0977314200-4529600321acc71dfebd"}, "peaks": [[122.096519, 0.044143], [130.065292, 0.123413], [144.081497, 0.055704], [150.091431, 0.185569], [150.100342, 0.031793], [152.106522, 0.065837], [156.080444, 0.105116], [158.096725, 0.127957], [174.09201, 0.033514], [180.101883, 1.0], [180.110489, 0.178519], [180.12323, 0.050443], [180.132141, 0.04147], [182.117477, 0.132616], [184.075256, 0.038474], [188.108841, 0.029291], [194.059464, 0.081178], [194.096527, 0.035212], [196.076523, 0.043657], [208.111511, 0.037326], [210.114365, 0.030987], [212.128311, 0.088076], [220.111771, 0.079007], [222.112991, 0.034882], [226.085709, 0.084394], [226.094894, 0.028616], [227.152924, 0.030104], [228.101624, 0.047235], [232.109665, 0.031168], [234.127304, 0.032692], [246.127396, 0.09154], [248.106216, 0.183013], [248.117477, 0.034463], [248.14357, 0.029411], [250.122955, 0.03492], [252.101181, 0.042196], [254.115341, 0.034583], [262.122742, 0.055443], [264.137909, 0.028707], [274.122711, 0.105136], [274.13269, 0.029591], [276.139709, 0.032842], [279.148926, 0.483126], [279.160126, 0.084602], [280.133057, 0.189551], [305.165466, 0.105181], [305.17807, 0.035805], [306.148468, 0.080889], [308.163879, 0.033919], [309.160156, 0.068177], [311.175873, 0.040789], [320.16507, 0.03749], [323.174713, 0.039129], [335.176086, 0.196398], [337.190735, 0.149692], [337.200378, 0.04126], [341.185883, 0.11465], [341.200256, 0.028686], [349.190826, 0.077159], [351.170105, 0.031096], [351.208221, 0.032949], [363.167969, 0.048315], [365.186066, 0.028151], [367.199982, 0.064954], [367.207703, 0.03047], [377.185577, 0.029385], [381.184448, 0.031028], [383.196472, 0.123788], [383.20932, 0.032621], [395.196472, 0.469511], [395.209839, 0.099427], [403.236847, 0.028809], [407.194733, 0.040786], [409.172821, 0.040104], [409.212372, 0.324862], [419.199005, 0.036176], [419.211548, 0.033658], [447.20816, 0.028818], [461.243164, 0.036338], [463.257629, 0.058381], [463.26474, 0.036397], [473.24231, 0.064934], [479.226196, 0.029403], [479.232605, 0.051147], [504.287811, 0.049096], [556.279724, 0.080841], [558.297791, 0.04236], [588.303101, 0.030125], [596.291321, 0.062205], [598.306091, 0.04172], [628.315674, 0.131872], [628.33313, 0.035608], [630.331787, 0.169342], [656.309082, 0.15302], [656.317627, 0.097708], [675.388428, 0.052635], [675.394714, 0.038278], [676.331787, 0.028448], [687.35321, 0.059931], [688.337952, 0.220893], [688.35675, 0.046602], [699.352539, 0.034642], [719.379639, 0.441865], [719.398376, 0.133241], [749.390442, 0.092535]], "ms2_explained_intensity": 0.9856}, {"metadata": {"COMPOUND_NAME": "Conodiparine E", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "737.390000", "EXACTMASS": "736.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@](C[C@]/1([H])C2(C(OC)=O)CO)(C3=C(OC)C=C(NC4=C5CCN6[C@]7([H])[C@@]4(C(OC)=O)C[C@](C6)([H])C[C@]7([H])[C@@H](O)C)C5=C3)C8=C(C[C@@H]2NCC1=C\\C)C9=CC=CC=C9N8", "INCHI": "InChI=1S/C43H52N4O7/c1-6-24-19-44-36-16-31-25-9-7-8-10-33(25)45-37(31)30(15-32(24)43(36,21-48)41(51)54-5)29-14-28-26-11-12-47-20-23-13-27(22(2)49)39(47)42(18-23,40(50)53-4)38(26)46-34(28)17-35(29)52-3/h6-10,14,17,22-23,27,30,32,36,39,44-46,48-49H,11-13,15-16,18-21H2,1-5H3/b24-6-/t22-,23-,27+,30+,32-,36-,39-,42?,43?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474674", "EXTRACTSCAN": "115", "SCANS": "114", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "114", "FORMULA": "C43H52N4O7", "INCHIAUX": "KWWCLFBZFROVOB-OPWKWHGASA-N", "SELFIES": "[H][C@@][Branch1][P][C][C@][Branch1][C][H][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][Branch2][Branch1][#C][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][N][N][C][=C][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@][Branch1][Ring2][C][Ring1][O][Branch1][C][H][C][C@][Ring1][=N][Branch1][C][H][C@@H1][Branch1][C][O][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C][C][=C][Branch1][=C][C][C@@H1][Ring2][Ring2][#Branch2][N][C][C][/-Ring2][Ring2][#C][=C][\\C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S]", "SPLASH": "splash10-052r-0434109600-4ca2162154d6708e78c8"}, "peaks": [[122.095306, 0.079112], [130.064499, 0.089194], [134.095139, 0.028492], [136.112183, 0.227219], [136.119171, 0.041962], [144.080978, 0.043943], [156.081528, 0.076603], [158.096878, 0.0811], [166.086731, 0.267055], [166.095306, 0.045439], [168.101715, 0.057232], [180.101303, 0.034948], [194.059113, 0.039382], [194.095596, 0.025415], [206.117432, 0.029355], [220.111816, 0.051997], [221.120178, 0.029873], [226.086639, 0.049353], [238.087524, 0.029115], [246.127808, 0.045613], [248.107025, 0.121717], [248.117249, 0.026923], [265.13443, 0.079135], [266.115875, 0.032748], [274.12262, 0.052126], [280.132629, 0.21896], [280.142242, 0.06861], [280.153015, 0.030942], [291.150543, 0.075015], [297.158539, 0.029628], [306.147308, 0.07603], [307.180328, 0.028915], [319.179504, 0.058226], [323.176666, 0.038482], [327.169678, 0.045451], [333.197693, 0.039305], [347.174866, 0.038499], [353.186005, 0.042226], [361.189972, 0.033632], [365.185516, 0.026848], [366.192169, 0.039778], [367.200897, 0.075577], [379.201294, 0.350793], [379.213135, 0.091574], [385.209747, 0.037085], [385.21579, 0.026621], [392.208221, 0.043749], [393.216919, 0.147741], [393.231201, 0.036784], [411.225952, 0.141359], [411.233032, 0.075232], [411.240753, 0.045753], [457.250153, 0.029544], [562.290894, 0.027319], [612.322754, 0.024545], [629.348022, 0.069052], [640.315796, 0.070794], [640.331604, 0.026919], [657.342957, 0.153762], [657.360596, 0.04376], [672.343445, 0.40587], [672.380493, 0.032379], [675.352722, 0.029832], [689.369263, 0.961798], [689.386536, 0.322534], [689.405762, 0.07547], [689.420227, 0.049303], [689.433838, 0.035803], [707.379333, 1.0], [707.42395, 0.0543], [707.440369, 0.047191], [719.381165, 0.108096], [737.389282, 0.418357], [737.408081, 0.129746], [737.428223, 0.029216]], "ms2_explained_intensity": 0.8966}, {"metadata": {"COMPOUND_NAME": "Conodiparine F", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "737.389000", "EXACTMASS": "736.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@](C[C@]/1([H])C2(C(OC)=O)CO)(C3=C(NC4=C5CCN6[C@]7([H])[C@@]4(C(OC)=O)C[C@](C6)([H])C[C@]7([H])[C@@H](O)C)C5=CC=C3OC)C8=C(C[C@@H]2NCC1=C\\C)C9=CC=CC=C9N8", "INCHI": "InChI=1S/C43H52N4O7/c1-6-24-19-44-34-17-29-25-9-7-8-10-32(25)45-36(29)30(16-31(24)43(34,21-48)41(51)54-5)35-33(52-3)12-11-26-27-13-14-47-20-23-15-28(22(2)49)39(47)42(18-23,40(50)53-4)38(27)46-37(26)35/h6-12,22-23,28,30-31,34,39,44-46,48-49H,13-21H2,1-5H3/b24-6-/t22-,23-,28+,30+,31-,34-,39-,42?,43?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474675", "EXTRACTSCAN": "116", "SCANS": "115", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "115", "FORMULA": "C43H52N4O7", "INCHIAUX": "JISWNPUGSHPACB-ABJQDBAGSA-N", "SELFIES": "[H][C@@][Branch1][P][C][C@][Branch1][C][H][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][Branch2][Branch1][=N][C][=C][Branch2][Ring2][N][N][C][=C][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@][Branch1][Ring2][C][Ring1][O][Branch1][C][H][C][C@][Ring1][=N][Branch1][C][H][C@@H1][Branch1][C][O][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=N][O][C][C][=C][Branch1][=C][C][C@@H1][Ring2][Ring2][#Branch2][N][C][C][/-Ring2][Ring2][#C][=C][\\C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S]", "SPLASH": "splash10-0abi-0333009600-df6be384eef132c18a2e"}, "peaks": [[122.095825, 0.091992], [130.066055, 0.082739], [136.112564, 0.243102], [136.119965, 0.060022], [148.112137, 0.060313], [156.081085, 0.138747], [166.08699, 0.147452], [214.109604, 0.0455], [220.110764, 0.096897], [236.142807, 0.046597], [246.125778, 0.07648], [252.1026, 0.053062], [265.13504, 0.061573], [266.116638, 0.046871], [274.122009, 0.058284], [280.133301, 0.21515], [280.141846, 0.05739], [306.148834, 0.187594], [319.180481, 0.053493], [361.190521, 0.065031], [379.202057, 0.421773], [379.21701, 0.069901], [393.217224, 0.195028], [411.228333, 0.096009], [447.263397, 0.128105], [612.321045, 0.06931], [630.330627, 0.047683], [640.317505, 0.147824], [640.332153, 0.066845], [657.34491, 0.084789], [672.343079, 1.0], [672.388672, 0.052097], [672.401245, 0.056522], [689.369568, 0.445786], [689.381592, 0.143308], [689.392212, 0.074945], [690.342041, 0.051706], [707.381775, 0.77532], [707.398499, 0.206808], [707.43158, 0.044398], [719.37854, 0.057778], [737.389404, 0.406548], [737.403137, 0.142622]], "ms2_explained_intensity": 0.8908}, {"metadata": {"COMPOUND_NAME": "Conoliferine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "613.327000", "EXACTMASS": "612.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C(=C5)C[C@@H](C6=CC(=C(C=C6)O)OC)[C@@H](C7=CC(=C(C=C7)O)OC)O)OC", "INCHI": "InChI=1S/C37H44N2O6/c1-5-21-12-20-13-28-35-25(10-11-39(19-20)36(21)28)27-18-32(43-2)24(15-29(27)38-35)14-26(22-6-8-30(40)33(16-22)44-3)37(42)23-7-9-31(41)34(17-23)45-4/h6-9,15-18,20-21,26,28,36-38,40-42H,5,10-14,19H2,1-4H3/t20-,21+,26+,28+,36+,37-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474677", "EXTRACTSCAN": "118", "SCANS": "117", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "117", "FORMULA": "C37H44N2O6", "INCHIAUX": "KHWOAZBTAQAUIR-JHNWGFSTSA-N", "SELFIES": "[C][C][C@H1][C][C@@H1][C][C@@H1][C@H1][Ring1][=Branch1][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][=C][Ring1][Branch2][N][C][=C][Ring1][Branch1][C][=C][Branch2][Ring2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][C@@H1][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][O][C]", "SPLASH": "splash10-0535-0146900000-c5b94537331215b47ff2"}, "peaks": [[122.096474, 0.112949], [137.059631, 0.082983], [151.039169, 0.09892], [238.146286, 0.047632], [253.133362, 0.053378], [294.209229, 0.761669], [294.241821, 0.033418], [295.122925, 0.026253], [296.128571, 0.030023], [309.196411, 0.769231], [309.207794, 0.132485], [309.230164, 0.034718], [323.211761, 0.152928], [323.225616, 0.02656], [375.170441, 0.047983], [389.185577, 0.22471], [389.198914, 0.062222], [415.239105, 0.066937], [417.216278, 0.037739], [418.239349, 0.027418], [431.233093, 0.574824], [431.246155, 0.131716], [431.280518, 0.027241], [445.248627, 1.0], [445.297729, 0.051378], [446.269836, 0.062132], [613.326965, 0.07669]], "ms2_explained_intensity": 0.9839}, {"metadata": {"COMPOUND_NAME": "Conolodinine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "793.343000", "EXACTMASS": "792.337", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OC1=C(OC)C(OC)=C(N=C2[C@@]34[C@]5([H])[C@]([C@H](O)[C@@H](OC6=C7C=C8C(NC9=C(C(OC)=O)C[C@@]%10(CC)[C@@]%11([H])[C@]98CCN%11C[C@@H]%12[C@H]%10O%12)=C6)[C@@H]7N5CC4)(CC)C=C2C(OC)=O)C3=C1", "INCHI": "InChI=1S/C44H48N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-16,27,29,32,35-36,39-40,45,49-50H,7-12,17-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474678", "EXTRACTSCAN": "119", "SCANS": "118", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "118", "FORMULA": "C44H48N4O10", "INCHIAUX": "UFLBPPPLGIAXPA-ATPAGDLWSA-N", "SELFIES": "[O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch2][Branch2][Ring2][N][=C][C@][C@][Branch1][C][H][C@][Branch2][=Branch1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@@][Branch1][Ring1][C][C][C@@][Branch1][C][H][C@][Ring1][=N][Ring1][S][C][C][N][Ring1][=Branch1][C][C@@H1][C@H1][Ring1][N][O][Ring1][Ring1][=C][Ring2][Ring1][O][C@@H1][Ring2][Ring1][O][N][Ring2][Ring2][Ring2][C][C][Ring2][Ring2][#Branch1][Branch1][Ring1][C][C][C][=C][Ring2][Ring2][N][C][Branch1][Ring1][O][C][=O][C][Ring2][Ring2][S][=C][Ring2][Branch1][O]", "SPLASH": "splash10-0fxw-0095000000-c6a2992249e2a9cc3da9"}, "peaks": [[100.075119, 0.057786], [108.080772, 0.025502], [122.095711, 0.100923], [134.095932, 0.025325], [138.090775, 0.032366], [140.107635, 0.08144], [166.085648, 0.044767], [184.075714, 0.074186], [198.054062, 0.03729], [205.109116, 0.025617], [206.081833, 0.026142], [208.076477, 0.05909], [212.070419, 0.377475], [212.080475, 0.055157], [230.080292, 0.03783], [236.070038, 0.065398], [236.108429, 0.033556], [238.05043, 0.158337], [238.085922, 0.052144], [244.097351, 0.285227], [244.109955, 0.044903], [257.107117, 0.041628], [258.07782, 0.027847], [266.080719, 0.513721], [266.089539, 0.398375], [268.108795, 0.042776], [270.075806, 0.173661], [270.085968, 0.045351], [270.11142, 0.076717], [271.082397, 0.064084], [272.091064, 0.045328], [273.098907, 0.046282], [274.108978, 0.024692], [290.101593, 0.081315], [291.14978, 0.024576], [292.097046, 0.419578], [292.109894, 0.082892], [296.091125, 0.092952], [296.103851, 0.029681], [296.129822, 0.0381], [298.107056, 1.0], [298.11911, 0.202122], [298.144897, 0.054867], [299.137482, 0.044142], [299.14212, 0.03916], [302.10379, 0.067303], [304.117401, 0.50037], [304.129395, 0.12042], [308.113892, 0.058432], [309.122498, 0.033579], [312.120422, 0.064581], [314.100769, 0.040168], [314.135864, 0.067102], [314.139801, 0.043802], [317.131561, 0.024887], [324.123627, 0.266228], [324.135834, 0.033561], [330.133881, 0.276472], [330.145782, 0.076389], [340.140839, 0.045253], [341.125916, 0.02538], [341.149536, 0.180541], [341.161255, 0.034547], [342.132812, 0.085226], [343.1315, 0.043916], [345.161316, 0.033693], [356.149292, 0.032635], [358.152588, 0.040529], [361.154755, 0.07678], [369.144897, 0.089115], [373.17511, 0.28916], [373.190308, 0.035611], [389.149414, 0.229258], [389.162323, 0.060533], [393.181213, 0.107091], [421.177551, 0.051131], [442.211182, 0.040921], [454.210846, 0.143503], [454.225037, 0.028192], [564.214294, 0.150386], [564.233276, 0.030663], [618.22345, 0.087195], [618.232056, 0.035852], [621.211365, 0.05627], [633.227539, 0.038222], [650.25, 0.046666], [655.253418, 0.154424], [668.263062, 0.055461], [687.27478, 0.027703], [701.2948, 0.026702], [714.27124, 0.028923], [729.290405, 0.180723], [729.310974, 0.041169], [743.305603, 0.059822], [743.322876, 0.024624], [761.320068, 0.046478], [761.333557, 0.028157], [775.335327, 0.030401], [793.348083, 0.025856]], "ms2_explained_intensity": 0.9974}, {"metadata": {"COMPOUND_NAME": "Conolutinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "313.190000", "EXACTMASS": "312.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@@]12[C@@]3(N4CC1)N(C5=CC=CC=C25)[C@H](O6)C(C[C@@]6(CC)C4)CC3", "INCHI": "InChI=1S/C19H24N2O2/c1-2-17-11-13-7-8-19-18(22,9-10-20(19)12-17)14-5-3-4-6-15(14)21(19)16(13)23-17/h3-6,13,16,22H,2,7-12H2,1H3/t13?,16-,17+,18+,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474679", "EXTRACTSCAN": "120", "SCANS": "119", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "119", "FORMULA": "C19H24N2O2", "INCHIAUX": "ABVZAIXFWDNWHU-MWWGDSTRSA-N", "SELFIES": "[O][C@@][C@@][Branch1][=Branch1][N][C][C][Ring1][Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C@H1][Branch1][C][O][C][Branch1][=N][C][C@@][Ring1][Ring2][Branch1][Ring1][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-03di-0910000000-80e1736725d52f23f8ca"}, "peaks": [[103.054596, 0.025427], [104.049576, 0.048589], [105.033752, 0.026333], [105.070038, 0.058552], [106.065063, 0.052263], [108.081062, 0.033494], [115.05394, 0.077032], [117.057381, 0.166517], [117.064598, 0.029044], [118.065323, 0.0658], [119.085251, 0.058136], [122.096146, 0.029005], [130.065231, 0.278846], [130.072998, 0.033694], [132.044266, 0.107797], [132.080811, 0.229853], [132.088821, 0.041495], [142.065445, 0.043418], [143.072662, 0.03286], [144.080811, 0.097276], [146.06012, 0.289025], [146.068146, 0.039105], [156.080383, 0.036088], [158.060242, 0.146994], [160.075821, 1.0], [160.084167, 0.146802], [160.104797, 0.046493], [167.073059, 0.110111], [168.081024, 0.087747], [170.060211, 0.1249], [172.076172, 0.03766], [180.080841, 0.090229], [181.088943, 0.042063], [182.060013, 0.039992], [182.096161, 0.100869], [183.068008, 0.081403], [184.075821, 0.089475], [192.081436, 0.032325], [193.088531, 0.061041], [194.096588, 0.200221], [195.06813, 0.106677], [196.075165, 0.120278], [197.083359, 0.078126], [198.091232, 0.096166], [208.075851, 0.024577], [209.083252, 0.032758], [210.091644, 0.23099], [210.1008, 0.040713], [212.106995, 0.031613], [218.095947, 0.025098], [237.10228, 0.199939], [237.112946, 0.039351]], "ms2_explained_intensity": 0.9437}, {"metadata": {"COMPOUND_NAME": "Cononusine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "394.249000", "EXACTMASS": "393.242", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C12)C[C@@H]3C[C@@]1([H])C4=C(C5=CC(OC)=C(C(N6)CCC6=O)C=C5N4)CC[N@]2C3", "INCHI": "InChI=1S/C24H31N3O2/c1-3-14-8-13-9-18-23-15(6-7-27(12-13)24(14)18)16-11-21(29-2)17(10-20(16)26-23)19-4-5-22(28)25-19/h10-11,13-14,18-19,24,26H,3-9,12H2,1-2H3,(H,25,28)/t13-,14+,18+,19?,24?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474680", "EXTRACTSCAN": "121", "SCANS": "120", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "120", "FORMULA": "C24H31N3O2", "INCHIAUX": "RRTXJXHCVJRGEW-SXRWJGNOSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C][C@@H1][C][C@@][Ring1][Branch1][Branch1][C][H][C][=C][Branch2][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][Branch1][C][N][C][C][C][Ring1][Ring2][=O][C][=C][Ring1][=C][N][Ring1][P][C][C][N@][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-00di-0954000000-a5e165879da57de6e317"}, "peaks": [[107.074112, 0.047482], [108.08033, 0.042024], [121.088806, 0.079632], [121.102745, 0.042861], [122.096596, 1.0], [122.103996, 0.157563], [124.112503, 0.119368], [134.096313, 0.041005], [136.113129, 0.059197], [150.12822, 0.097678], [159.069336, 0.039321], [174.091736, 0.206962], [185.082977, 0.041231], [186.091751, 0.098987], [188.106125, 0.068574], [196.076462, 0.040155], [198.091553, 0.045251], [199.099915, 0.055946], [200.108032, 0.118726], [212.106659, 0.080656], [224.108612, 0.051646], [226.123688, 0.075608], [228.101639, 0.082887], [242.106293, 0.052308], [243.111679, 0.093567], [250.120651, 0.042242], [257.128815, 0.302004], [257.138885, 0.067952], [262.123169, 0.048402], [268.16925, 0.080962], [271.144104, 0.06408], [282.184814, 0.055512], [283.142822, 0.058056], [293.127197, 0.057748], [296.139679, 0.056358], [296.188629, 0.095093], [307.14328, 0.088254], [308.137665, 0.040089], [321.157471, 0.042389], [321.19635, 0.062787], [322.154144, 0.097216], [322.191437, 0.213362], [322.205536, 0.067549], [324.167572, 0.044742], [335.174255, 0.046575], [351.206421, 0.048803], [364.200684, 0.039715], [378.215973, 0.106308], [394.249329, 0.267475]], "ms2_explained_intensity": 0.8955}, {"metadata": {"COMPOUND_NAME": "Conopharyngine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "399.228000", "EXACTMASS": "398.221", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC2=C(NC3=C2CC[N@@](C4)C5[C@@]3(C(OC)=O)C[C@@H]4C[C@@H]5CC)C=C1OC", "INCHI": "InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13-,14-,21?,23+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474681", "EXTRACTSCAN": "122", "SCANS": "121", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "121", "FORMULA": "C23H30N2O4", "INCHIAUX": "DUFLXLVGASPEMV-AUCSZEOUSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=C][Ring1][Branch1][C][C][N@@][Branch1][C][C][C][C@@][Ring1][Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@@H1][Ring1][=Branch2][C][C@@H1][Ring1][#Branch2][C][C][C][=C][Ring2][Ring1][=Branch2][O][C]", "SPLASH": "splash10-0002-0829000000-6f4980aa623e575e8af2"}, "peaks": [[105.073036, 0.025953], [107.08596, 0.025197], [117.070175, 0.027965], [119.08905, 0.088513], [121.096703, 0.029388], [122.100235, 0.173601], [130.069016, 0.030236], [146.067673, 0.091844], [158.065735, 0.049185], [160.079987, 0.133495], [161.087463, 0.028325], [172.079681, 0.031206], [173.087296, 0.065337], [174.063858, 0.033189], [176.07634, 0.031739], [184.079773, 0.034309], [186.095688, 0.033979], [188.076447, 0.062802], [189.082611, 0.042169], [190.090149, 0.041701], [192.105865, 0.057091], [196.081696, 0.027154], [204.106018, 0.174587], [214.090927, 0.034299], [230.119522, 0.026458], [258.116943, 0.036945], [383.2005, 0.10714], [399.231873, 1.0], [399.401581, 0.06915], [400.235229, 0.054703]], "ms2_explained_intensity": 0.0906}, {"metadata": {"COMPOUND_NAME": "Conophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "795.359000", "EXACTMASS": "794.353", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1=C(C2(C3=C4)[C@@]5([H])N(CC2)C[C@H]6O[C@H]6[C@@]5(CC)C1)NC3=CC(O[C@@H]7[C@H]8O)=C4[C@H]7N(CC9)[C@]([C@]8(CC)C%10)([H])[C@@]9(C%11=C%12)C(NC%11=C(C(OC)=C%12O)OC)=C%10C(OC)=O)OC", "INCHI": "InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43?,44+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474682", "EXTRACTSCAN": "123", "SCANS": "122", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "122", "FORMULA": "C44H50N4O10", "INCHIAUX": "QZRIMAMDGWAHPQ-NYUXPAGDSA-N", "SELFIES": "[O][=C][Branch2][=Branch2][Ring1][C][=C][Branch2][Ring2][C][C][Branch1][Ring1][C][=C][C@@][Branch1][C][H][N][Branch1][Branch1][C][C][Ring1][Branch2][C][C@H1][O][C@H1][Ring1][Ring1][C@@][Ring1][#Branch2][Branch1][Ring1][C][C][C][Ring2][Ring1][C][N][C][Ring1][P][=C][C][Branch1][Branch1][O][C@@H1][C@H1][O][=C][Ring2][Ring1][#Branch1][C@H1][Ring1][Branch1][N][Branch1][Ring1][C][C][C@][Branch1][=Branch2][C@][Ring1][=Branch2][Branch1][Ring1][C][C][C][Branch1][C][H][C@@][Ring1][Branch2][Branch1][Ring1][C][=C][C][Branch2][Ring1][Ring1][N][C][Ring1][Branch1][=C][Branch1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][O][C][=C][Ring1][P][C][Branch1][Ring1][O][C][=O][O][C]", "SPLASH": "splash10-0udj-0169101400-7d5f1648b14a9499c8ca"}, "peaks": [[112.075592, 0.172854], [112.083397, 0.029926], [122.096649, 0.07961], [134.096024, 0.026597], [138.091232, 0.119489], [140.107025, 0.108041], [208.075851, 0.050834], [212.070465, 0.067461], [220.097061, 0.024779], [230.080963, 0.026954], [232.09671, 0.03094], [236.070923, 0.03505], [238.05069, 0.044691], [238.086273, 0.032486], [240.065018, 0.039975], [244.09668, 0.186472], [244.106812, 0.031155], [246.112259, 0.033479], [256.096252, 0.034184], [257.104156, 0.039902], [260.091431, 0.051143], [268.096649, 0.194105], [268.107727, 0.038633], [270.076477, 0.101332], [270.112, 0.029395], [271.083557, 0.041097], [271.10733, 0.049804], [272.091919, 0.145144], [272.102783, 0.024927], [277.134338, 0.025633], [278.103119, 0.038207], [289.094666, 0.062605], [290.102539, 0.079682], [291.149017, 0.028866], [292.118073, 0.26429], [292.130493, 0.051771], [298.108185, 0.030646], [298.141327, 0.025057], [302.101959, 0.057583], [303.148346, 0.031675], [304.117798, 1.0], [304.12915, 0.24271], [304.152191, 0.048834], [314.140015, 0.025446], [317.128723, 0.043998], [325.154724, 0.031371], [327.170074, 0.036939], [331.127747, 0.029279], [331.143982, 0.028287], [341.150726, 0.038305], [343.1651, 0.160842], [343.176727, 0.034939], [347.138794, 0.038118], [349.154541, 0.07463], [353.148956, 0.029959], [361.154938, 0.142961], [363.169556, 0.054507], [369.144379, 0.068448], [371.161224, 0.097429], [373.153473, 0.029131], [385.175903, 0.068346], [389.150146, 0.033307], [393.180908, 0.098678], [395.19693, 0.038823], [403.186981, 0.113993], [427.203766, 0.033752], [442.212524, 0.097026], [442.224274, 0.028278], [454.210693, 0.027743], [474.23941, 0.02562], [560.219299, 0.058386], [580.244019, 0.043166], [588.212585, 0.073498], [592.242188, 0.051169], [606.224976, 0.029124], [620.239807, 0.220152], [638.249573, 0.238404], [662.250671, 0.028769], [685.301331, 0.032981], [713.298157, 0.073641], [731.307068, 0.141792], [731.331177, 0.029502], [745.322937, 0.650179], [763.333557, 0.330495], [763.372437, 0.024915]], "ms2_explained_intensity": 0.996}, {"metadata": {"COMPOUND_NAME": "Coronaridine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.207000", "EXACTMASS": "338.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1C[C@@H]2C[N@@](C1[C@@]3(C(OC)=O)C2)CCC4=C3NC5=C4C=CC=C5", "INCHI": "InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19?,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474683", "EXTRACTSCAN": "124", "SCANS": "123", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "123", "FORMULA": "C21H26N2O2", "INCHIAUX": "NVVDQMVGALBDGE-PXGDHZSWSA-N", "SELFIES": "[C][C][C@H1][C][C@@H1][C][N@@][Branch1][S][C][Ring1][=Branch1][C@@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring1][#Branch2][C][C][C][=C][Ring1][#Branch2][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-00ko-0913000000-a27763b72d114495d161"}, "peaks": [[103.049042, 0.051902], [105.064392, 0.057708], [106.062019, 0.042509], [107.068642, 0.024799], [107.077217, 0.050466], [108.076363, 0.031828], [115.048843, 0.13096], [116.051208, 0.039967], [117.061325, 0.179236], [118.061974, 0.055794], [119.07972, 0.155014], [120.080902, 0.030987], [121.086685, 0.03666], [121.095032, 0.035571], [122.091125, 0.174918], [127.048454, 0.086587], [128.051666, 0.088894], [129.062408, 0.059858], [130.059647, 0.288195], [131.064362, 0.056049], [132.074097, 0.059338], [142.061157, 0.034175], [143.068085, 0.14999], [144.074738, 0.70575], [145.078125, 0.111541], [146.071198, 0.047083], [147.074493, 0.02779], [154.059326, 0.101947], [155.066238, 0.062516], [156.074326, 0.056014], [157.075226, 0.030893], [158.086853, 0.04757], [159.085739, 0.058256], [167.067261, 0.111916], [168.073654, 0.121843], [169.077927, 0.038827], [170.089478, 0.085316], [171.088684, 0.038851], [180.075104, 0.112159], [181.078613, 0.056803], [182.08667, 0.043192], [192.074646, 0.038545], [193.081894, 0.075036], [194.088715, 0.068288], [195.091293, 0.027741], [198.085327, 0.049695], [204.074966, 0.046647], [205.081696, 0.034278], [206.089966, 0.097782], [207.09436, 0.080774], [208.102249, 0.055096], [209.102356, 0.11034], [210.103989, 0.030997], [218.090927, 0.040268], [219.095642, 0.028146], [220.102875, 0.049159], [221.110199, 0.054597], [222.114929, 0.035682], [236.131165, 0.044607], [237.100372, 0.04587], [250.149323, 0.027526], [279.17868, 0.042277], [307.174713, 0.063224], [339.205658, 1.0], [340.204468, 0.315544], [341.20813, 0.042954]], "ms2_explained_intensity": 0.0468}, {"metadata": {"COMPOUND_NAME": "Corynantheidal", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@H](CC=O)[C@H](CC)C1)C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,10,13-14,18,20H,2,7-9,11-12H2,1H3/t13-,14+,18+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474684", "EXTRACTSCAN": "125", "SCANS": "124", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "124", "FORMULA": "C19H24N2O", "INCHIAUX": "DSEOMGZLHGEUMX-GLJUWKHASA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch1][S][C][C@H1][Branch1][Ring2][C][C][=O][C@H1][Branch1][Ring1][C][C][C][Ring1][N][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-a3666bf2c042b980838e"}, "peaks": [[103.054008, 0.03165], [108.080391, 0.029558], [110.096123, 0.080767], [115.053787, 0.159433], [116.057739, 0.049723], [117.065948, 0.186522], [118.067146, 0.041829], [127.053581, 0.102033], [128.055527, 0.071298], [129.064575, 0.027973], [130.064774, 0.086143], [143.072464, 0.203987], [144.080399, 1.0], [145.083557, 0.146616], [154.065033, 0.0293], [154.122116, 0.032807], [167.07283, 0.070595], [168.079193, 0.043251], [180.080383, 0.043495], [182.095093, 0.02859], [193.087524, 0.0275], [194.095139, 0.04263], [206.095047, 0.033002], [225.138336, 0.030781], [297.195892, 0.056546]], "ms2_explained_intensity": 0.7814}, {"metadata": {"COMPOUND_NAME": "Corynantheidan", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "283.220000", "EXACTMASS": "282.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]([C@H](CC)C1)C[C@@](N1CC2)([H])C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14+,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474685", "EXTRACTSCAN": "126", "SCANS": "125", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "125", "FORMULA": "C19H26N2", "INCHIAUX": "YRMJWKVAHZDIHE-IYOUNJFTSA-N", "SELFIES": "[C][C][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][C][C][C][C@@][Branch1][=Branch1][N][Ring1][Ring2][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-3688de0ada9ef8476662"}, "peaks": [[103.05439, 0.046356], [115.054359, 0.179671], [115.061974, 0.027127], [116.049347, 0.030395], [117.057579, 0.10334], [117.069946, 0.335891], [117.077065, 0.054022], [118.065491, 0.030655], [127.054268, 0.229125], [127.061447, 0.030592], [128.049866, 0.0759], [129.069839, 0.030484], [130.064911, 0.075874], [140.144012, 0.034894], [142.065247, 0.025567], [143.073029, 0.410572], [143.081192, 0.059607], [144.080887, 1.0], [144.088394, 0.134984], [144.104919, 0.050098], [167.073196, 0.028349], [168.080734, 0.074554], [180.081116, 0.024768]], "ms2_explained_intensity": 0.8848}, {"metadata": {"COMPOUND_NAME": "Corynantheidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.217000", "EXACTMASS": "368.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@](/C(C(OC)=O)=C\\OC)([H])[C@H](CC)C1)C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474686", "EXTRACTSCAN": "127", "SCANS": "126", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "126", "FORMULA": "C22H28N2O3", "INCHIAUX": "NMLUOJBSAYAYEM-QALMDFCDSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring1][=N][C][C@@][Branch1][=N][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C][Branch1][C][H][C@H1][Branch1][Ring1][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-60e7edc69b7ddb1ed6b8"}, "peaks": [[108.079628, 0.030753], [110.095703, 0.145381], [115.053398, 0.112344], [116.056671, 0.033693], [117.067215, 0.171243], [118.068184, 0.035719], [127.053314, 0.093304], [128.056717, 0.064828], [129.05426, 0.053704], [129.062485, 0.032251], [130.063995, 0.055063], [143.072723, 0.180035], [144.079956, 1.0], [144.186798, 0.038508], [145.083282, 0.149375], [154.064621, 0.03486], [155.071579, 0.036196], [156.078995, 0.028213], [158.09523, 0.029704], [167.072891, 0.030481], [168.079666, 0.032717], [170.095322, 0.063995], [171.099503, 0.038202], [226.143204, 0.057194], [238.142776, 0.052868]], "ms2_explained_intensity": 0.7714}, {"metadata": {"COMPOUND_NAME": "Corynantheidol", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "299.212000", "EXACTMASS": "298.204", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@H](CCO)[C@H](CC)C1)C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14+,18+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474687", "EXTRACTSCAN": "128", "SCANS": "127", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "127", "FORMULA": "C19H26N2O", "INCHIAUX": "KBMIVGVAJKVWBU-GLJUWKHASA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch1][S][C][C@H1][Branch1][Ring2][C][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][N][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-234abeb8f2a3eaba9ceb"}, "peaks": [[103.054214, 0.02867], [115.054314, 0.172128], [116.057983, 0.054327], [117.066788, 0.206516], [118.068924, 0.038809], [127.054077, 0.114442], [128.055649, 0.067794], [130.065109, 0.05294], [142.064926, 0.025629], [143.0728, 0.227767], [144.080383, 1.0], [144.187103, 0.047647], [145.083862, 0.159715], [156.13797, 0.132663], [158.096313, 0.024633], [167.072876, 0.030214], [168.079605, 0.029238]], "ms2_explained_intensity": 0.7618}, {"metadata": {"COMPOUND_NAME": "Corynantheine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.202000", "EXACTMASS": "366.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@](/C(C(OC)=O)=C\\OC)([H])[C@@H](C=C)C1)C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474688", "EXTRACTSCAN": "129", "SCANS": "128", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "128", "FORMULA": "C22H26N2O3", "INCHIAUX": "TZUGIFAYWNNSAO-XPOGPMDLSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring1][=N][C][C@@][Branch1][=N][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C][Branch1][C][H][C@@H1][Branch1][Ring1][C][=C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-6dc617168b5789a7500e"}, "peaks": [[103.054329, 0.029013], [108.081581, 0.09253], [115.054657, 0.167511], [116.057686, 0.041834], [117.068207, 0.183772], [118.068466, 0.045259], [127.054794, 0.103034], [128.057144, 0.070118], [129.067474, 0.043874], [130.066147, 0.062739], [142.065872, 0.053693], [143.073883, 0.194679], [144.081131, 1.0], [144.188171, 0.028872], [145.084152, 0.146867], [154.065735, 0.056237], [155.072571, 0.044881], [156.080246, 0.066724], [157.087296, 0.027996], [158.095657, 0.026268], [167.073471, 0.087063], [168.080032, 0.090782], [169.080795, 0.062676], [170.094772, 0.069428], [180.081528, 0.044221], [181.084045, 0.028338], [182.092789, 0.031038], [197.107986, 0.123518], [198.11084, 0.02905], [206.092453, 0.030565], [221.107605, 0.064836], [222.117447, 0.03255], [224.128937, 0.032835], [251.153976, 0.085734], [367.201385, 0.052473]], "ms2_explained_intensity": 0.8136}, {"metadata": {"COMPOUND_NAME": "Corynantheol", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@H](CCO)[C@@H](C=C)C1)C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474689", "EXTRACTSCAN": "130", "SCANS": "129", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "129", "FORMULA": "C19H24N2O", "INCHIAUX": "IILQILGCNGUUHT-DEYYWGMASA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch1][S][C][C@H1][Branch1][Ring2][C][C][O][C@@H1][Branch1][Ring1][C][=C][C][Ring1][N][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-0e85c85f9d9d0b107857"}, "peaks": [[103.053825, 0.027524], [115.053802, 0.199565], [116.05777, 0.062571], [117.066078, 0.230008], [118.068481, 0.04178], [127.053802, 0.126348], [128.055817, 0.076592], [129.063278, 0.026867], [130.06488, 0.034376], [142.064499, 0.027886], [143.072174, 0.242947], [144.079926, 1.0], [144.186264, 0.069889], [145.083267, 0.169355], [154.121933, 0.04917], [167.072189, 0.025019]], "ms2_explained_intensity": 0.719}, {"metadata": {"COMPOUND_NAME": "Corynanthic acid", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "341.186000", "EXACTMASS": "340.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OC([C@@H]1[C@H](CCC2CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=CC=C5)O)=O", "INCHI": "InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11?,14-,16-,17-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474690", "EXTRACTSCAN": "131", "SCANS": "130", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "130", "FORMULA": "C20H24N2O3", "INCHIAUX": "AADVZSXPNRLYLV-BSSMWNDASA-N", "SELFIES": "[O][C][Branch2][Ring2][#Branch2][C@@H1][C@H1][Branch2][Ring2][Ring2][C][C][C][C][N][C][C][C][=C][Branch1][=C][C@][Ring1][=Branch1][Branch1][C][H][C][C@][Ring1][#C][Ring1][O][H][N][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][O][=O]", "SPLASH": "splash10-0006-0900000000-c9318684c09253bd66d1"}, "peaks": [[115.054184, 0.065307], [117.057144, 0.029432], [117.069893, 0.196563], [117.076439, 0.030463], [127.054321, 0.087857], [130.065262, 0.047769], [134.096375, 0.028096], [143.073013, 0.139739], [143.080521, 0.024833], [144.080978, 1.0], [144.097, 0.073566], [144.108566, 0.059959], [145.084259, 0.025236]], "ms2_explained_intensity": 0.8954}, {"metadata": {"COMPOUND_NAME": "Corynanthine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=CC=C5", "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/t12-,15-,17-,18-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474691", "EXTRACTSCAN": "132", "SCANS": "131", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "131", "FORMULA": "C21H26N2O3", "INCHIAUX": "BLGXFZZNTVWLAY-DKJBZYCGSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring1][P][C][C@@][Branch1][S][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][H][C@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-749e41d2521d9d034aaa"}, "peaks": [[115.054199, 0.126192], [116.057968, 0.032627], [117.068367, 0.206519], [118.070023, 0.034339], [127.054169, 0.087234], [128.05545, 0.042715], [130.065155, 0.045908], [134.0961, 0.027189], [143.072723, 0.163935], [144.080368, 1.0], [144.189072, 0.05631], [145.083786, 0.152745], [162.090958, 0.02996], [180.099945, 0.026235], [212.127396, 0.156032], [213.130966, 0.02578], [224.127655, 0.02907], [355.201111, 0.054245]], "ms2_explained_intensity": 0.7393}, {"metadata": {"COMPOUND_NAME": "Corynoxeine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.196000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CO/C=C(\\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC", "INCHI": "InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474692", "EXTRACTSCAN": "133", "SCANS": "132", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "132", "FORMULA": "C22H26N2O4", "INCHIAUX": "MUVGVMUWMAGNSY-KAXDATADSA-N", "SELFIES": "[C][O][/C][=C][Branch2][Ring1][#C][\\C@H1][C][C@H1][C@@][Branch1][N][C][C][N][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][S][=O][/C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-01q9-0900000000-dcc6ee699c9dbc801aa7"}, "peaks": [[105.070091, 0.057747], [106.064529, 0.069005], [108.080139, 0.296173], [108.084747, 0.08511], [109.064819, 0.114828], [115.053474, 0.193229], [115.061661, 0.052837], [117.05719, 0.283511], [117.064674, 0.061319], [118.064819, 0.200368], [122.096252, 0.073588], [130.064606, 0.1525], [132.044479, 0.533627], [132.05217, 0.088217], [132.080627, 0.75796], [132.088348, 0.138008], [142.064926, 0.533046], [142.072906, 0.118453], [144.081314, 0.070191], [145.052032, 0.049556], [158.059036, 0.051637], [160.07576, 1.0], [160.08403, 0.170918], [160.092957, 0.046812], [160.105392, 0.051882], [172.076279, 0.057917], [213.102875, 0.048151], [237.100555, 0.052399], [237.104813, 0.060065], [267.151001, 0.057038]], "ms2_explained_intensity": 0.9448}, {"metadata": {"COMPOUND_NAME": "Corynoxine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "385.212000", "EXACTMASS": "384.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@H]1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@@H]2C[C@@H]1/C(C(OC)=O)=C\\OC", "INCHI": "InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474693", "EXTRACTSCAN": "134", "SCANS": "133", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "133", "FORMULA": "C22H28N2O4", "INCHIAUX": "DAXYUDFNWXHGBE-NRAMRBJXSA-N", "SELFIES": "[C][C][C@@H1][C][N][C][C][C@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C]", "SPLASH": "splash10-03e9-0900000000-db211b2ef639c9569bca"}, "peaks": [[104.04937, 0.025942], [105.069855, 0.039103], [108.080704, 0.096292], [110.096489, 0.485417], [110.103584, 0.0403], [115.054192, 0.211015], [116.049362, 0.033645], [117.057304, 0.196966], [118.065163, 0.16338], [123.080482, 0.05864], [124.112167, 0.030946], [129.054565, 0.047214], [130.065094, 0.090728], [132.044525, 0.409773], [132.05249, 0.039189], [132.080948, 0.614025], [132.088593, 0.056727], [132.107086, 0.024749], [138.054993, 0.026543], [139.075439, 0.041646], [140.049637, 0.043461], [142.065186, 0.542567], [142.073257, 0.050767], [144.080917, 0.124904], [158.060104, 0.061728], [159.091629, 0.026024], [160.075867, 1.0], [160.084503, 0.069125], [160.105515, 0.024808], [162.091339, 0.031936], [172.075745, 0.038528], [187.08667, 0.152232], [213.102325, 0.031543], [241.133667, 0.092269]], "ms2_explained_intensity": 0.9821}, {"metadata": {"COMPOUND_NAME": "Criocerine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "351.171000", "EXACTMASS": "350.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]12CC3(C(OC)=O)N4C5=CC=CC=C5C6=C4[C@H]1N(C=C[C@H]2O3)CC6", "INCHI": "InChI=1S/C21H22N2O3/c1-3-20-12-21(19(24)25-2)23-15-7-5-4-6-13(15)14-8-10-22(18(20)17(14)23)11-9-16(20)26-21/h4-7,9,11,16,18H,3,8,10,12H2,1-2H3/t16-,18-,20-,21?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474694", "EXTRACTSCAN": "135", "SCANS": "134", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "134", "FORMULA": "C21H22N2O3", "INCHIAUX": "QMWSDSZPXGRFNN-GMENYHFUSA-N", "SELFIES": "[C][C][C@][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C@H1][Ring1][P][N][Branch1][O][C][=C][C@H1][Ring2][Ring1][Branch1][O][Ring2][Ring1][Ring2][C][C][Ring1][#Branch2]", "SPLASH": "splash10-016r-0090000000-c89561b6e14266e994e6"}, "peaks": [[192.081161, 0.025687], [204.08046, 0.051113], [216.08078, 0.071407], [217.075699, 0.052421], [217.088257, 0.315762], [217.09819, 0.046376], [218.096359, 0.741419], [218.105545, 0.081496], [218.130524, 0.029956], [230.096039, 0.058957], [231.104309, 0.06378], [232.111893, 0.091567], [238.086029, 0.026197], [243.091476, 0.035024], [244.099442, 0.026627], [245.107162, 0.280725], [245.11792, 0.054539], [246.127319, 0.081951], [251.093964, 0.234625], [251.103912, 0.053998], [262.086029, 0.113698], [264.101501, 0.039557], [266.11734, 0.262349], [266.127655, 0.051838], [275.093689, 0.071411], [276.088623, 0.058142], [276.101807, 1.0], [276.112366, 0.236717], [276.134857, 0.035928], [277.09671, 0.024638], [289.096985, 0.207483], [289.107208, 0.050099], [290.117432, 0.118273], [303.11264, 0.10611], [305.128265, 0.068802]], "ms2_explained_intensity": 0.9815}, {"metadata": {"COMPOUND_NAME": "Criofolinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "399.155000", "EXACTMASS": "398.148", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@H]1[C@]2([H])[C@@](C(N3CCC4=C(C([C@@]23O)=O)NC5=C4C=CC=C5)=O)([H])CC[C@H]1O)=O", "INCHI": "InChI=1S/C21H22N2O6/c1-29-20(27)15-14(24)7-6-12-16(15)21(28)18(25)17-11(8-9-23(21)19(12)26)10-4-2-3-5-13(10)22-17/h2-5,12,14-16,22,24,28H,6-9H2,1H3/t12-,14-,15+,16+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474695", "EXTRACTSCAN": "136", "SCANS": "135", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "135", "FORMULA": "C21H22N2O6", "INCHIAUX": "IIBGFVKPIHLAEW-DYRGRVSNSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][Branch1][C@@H1][C@][Branch1][C][H][C@@][Branch2][Ring2][C][C][Branch2][Ring1][=N][N][C][C][C][=C][Branch1][O][C][Branch1][#Branch1][C@@][Ring1][O][Ring1][#Branch1][O][=O][N][C][=C][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1][=O][Branch1][C][H][C][C][C@H1][Ring2][Ring1][#Branch2][O][=O]", "SPLASH": "splash10-0006-0900000000-b7c7e13f99ffed9e0dfe"}, "peaks": [[105.033501, 0.0274], [107.048599, 0.029505], [115.054153, 0.042713], [117.069901, 0.101216], [127.054459, 0.053983], [130.065079, 0.03845], [143.073196, 0.075702], [144.080994, 1.0], [144.088455, 0.133881], [144.108154, 0.054249], [158.060074, 0.044941], [170.060364, 0.046833], [249.102325, 0.035986]], "ms2_explained_intensity": 0.9678}, {"metadata": {"COMPOUND_NAME": "Criophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "647.359000", "EXACTMASS": "646.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@]34NC5=CC=C([C@]6([H])N(CC7)[C@@]([C@@]7(C(C=CC=C8)=C8N9)C9=C(C(OC)=O)C%10)([H])[C@@]%10(CC)[C@H]%11[C@@H]6O%11)C=C5[C@]3([H])CCN1C[C@@H]%12[C@@H](O%12)[C@@]2(CC)CC4", "INCHI": "InChI=1S/C40H46N4O4/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28-32(37)47-28)22-18-21(10-11-26(22)42-40)29-30-33(48-30)38(5-2)19-23(34(45)46-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42H,4-5,12-17,19-20H2,1-3H3/t24-,28+,29-,30+,32+,33+,35-,36-,37+,38+,39-,40+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474696", "EXTRACTSCAN": "137", "SCANS": "136", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "136", "FORMULA": "C40H46N4O4", "INCHIAUX": "IMSLQOWUUQQNOC-HQNYPCIYSA-N", "SELFIES": "[H][C@][C@][N][C][=C][C][=C][Branch2][Branch1][=N][C@][Branch1][C][H][N][Branch1][Ring1][C][C][C@@][Branch2][Ring1][=C][C@@][Ring1][Ring1][Branch1][N][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][C][Ring1][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C@@][Ring1][Ring1][Branch1][Ring1][C][C][C@H1][C@@H1][Ring2][Ring1][O][O][Ring1][Ring1][C][=C][Ring2][Ring2][C][C@][Ring2][Ring2][Branch1][Branch1][C][H][C][C][N][Ring2][Ring2][#Branch2][C][C@@H1][C@@H1][Branch1][Ring2][O][Ring1][Ring1][C@@][Ring2][Ring2][#C][Branch1][Ring1][C][C][C][C][Ring2][Branch1][C]", "SPLASH": "splash10-014j-0422009000-7d7ad15162978bbcb358"}, "peaks": [[122.09549, 0.029972], [143.072372, 0.028556], [144.079544, 0.163278], [145.083664, 0.053692], [146.094482, 0.025833], [148.110245, 0.040628], [150.126511, 0.08833], [151.12944, 0.026562], [156.0793, 0.047577], [160.109924, 0.025689], [166.120758, 0.035485], [167.071716, 0.037575], [168.079544, 0.290887], [169.082443, 0.120377], [170.091217, 0.035037], [178.121353, 0.187053], [179.12468, 0.062632], [180.134949, 0.025278], [195.093811, 0.027552], [196.078491, 0.075009], [197.082825, 0.033228], [202.120346, 0.027694], [204.136414, 0.061553], [205.139572, 0.028134], [208.107727, 0.024569], [222.118851, 0.03313], [223.121353, 0.026993], [224.137222, 0.032312], [228.100067, 0.109203], [229.103165, 0.058], [236.13205, 0.026561], [237.138535, 0.02614], [238.141418, 0.029523], [249.136078, 0.088068], [250.139832, 0.064505], [251.14595, 0.026392], [293.174072, 0.037638], [294.176758, 0.02486], [307.171783, 0.025945], [309.19339, 0.309081], [310.196869, 0.248409], [311.200958, 0.042441], [321.192932, 0.034366], [322.195831, 0.029815], [324.205322, 0.046673], [325.206421, 0.032355], [403.236145, 0.054537], [404.237854, 0.066737], [531.278931, 0.030496], [551.297363, 0.037219], [552.300598, 0.096512], [598.320068, 0.05391], [615.328857, 0.21744], [616.332092, 1.0], [617.335266, 0.269833], [618.339294, 0.048679], [647.356934, 0.125787], [648.358032, 0.878268], [649.361755, 0.246509], [650.365417, 0.0485]], "ms2_explained_intensity": 0.7143}, {"metadata": {"COMPOUND_NAME": "Cymoside", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.229000", "EXACTMASS": "546.221", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@H]([C@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O1)O[C@](O2)([H])[C@@]34C(OC)=O)C3C[C@@]5([H])[C@]64NC7=CC=CC=C7C6[C@H]2CN5", "INCHI": "InChI=1S/C27H34N2O10/c1-3-11-13-8-17-27-18(12-6-4-5-7-14(12)29-27)15(9-28-17)37-25(26(13,27)24(34)35-2)39-22(11)38-23-21(33)20(32)19(31)16(10-30)36-23/h3-7,11,13,15-23,25,28-33H,1,8-10H2,2H3/t11-,13?,15+,16-,17-,18?,19-,20+,21-,22+,23+,25+,26?,27-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474697", "EXTRACTSCAN": "138", "SCANS": "137", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "137", "FORMULA": "C27H34N2O10", "INCHIAUX": "WDWBIMUMOSJVDO-UUBJMTLNSA-N", "SELFIES": "[C][=C][C@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][O][O][C@][Branch1][C][O][Branch1][C][H][C@@][C][Branch1][Ring1][O][C][=O][C][Ring1][=Branch1][C][C@@][Branch1][C][H][C@@][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C@H1][Ring2][Ring1][Branch1][C][N][Ring1][=C]", "SPLASH": "splash10-067l-0930000000-5015f1da8af7220e6763"}, "peaks": [[106.063477, 0.027619], [107.048218, 0.088149], [109.028824, 0.07774], [109.056717, 0.024573], [110.053925, 0.030409], [115.053764, 0.035843], [116.048355, 0.048577], [117.056, 0.048432], [118.066628, 0.083349], [129.06897, 0.190766], [130.06546, 0.169328], [132.070221, 0.073972], [138.056763, 0.059591], [139.052704, 0.120712], [143.083237, 0.04064], [144.043396, 0.076784], [144.078842, 0.110764], [152.065033, 0.029158], [154.064087, 0.170849], [155.069031, 0.032269], [156.07988, 0.416664], [160.072357, 0.034594], [165.068573, 0.030404], [166.063065, 0.495191], [167.07225, 0.77832], [168.079956, 0.349557], [169.078033, 0.093916], [170.056625, 0.034427], [171.082443, 0.031475], [180.079605, 0.230235], [181.086288, 0.382864], [182.081451, 0.271931], [183.083771, 0.030047], [184.071808, 0.112576], [186.053909, 0.028231], [190.058533, 0.046336], [191.07074, 0.087369], [193.084961, 0.043297], [194.061691, 1.0], [194.167358, 0.030054], [196.100754, 0.046279], [204.083481, 0.039147], [206.093201, 0.091668], [207.103424, 0.049454], [208.103775, 0.149266], [209.103317, 0.435205], [210.076782, 0.034014], [210.117996, 0.086511], [214.083221, 0.0554], [217.081955, 0.055127], [218.086853, 0.068419], [219.081894, 0.04336], [220.07399, 0.09349], [221.076828, 0.063773], [222.08226, 0.048463], [224.074982, 0.04191], [225.074005, 0.072611], [226.084061, 0.057968], [232.110886, 0.030681], [234.09494, 0.025917], [235.081284, 0.043188], [235.116638, 0.034326], [236.100891, 0.028987], [237.103561, 0.191046], [238.086731, 0.025415], [240.099655, 0.039096], [246.087173, 0.032993], [248.10231, 0.028658], [261.127319, 0.063706], [264.095551, 0.052593], [269.125793, 0.089427], [276.088257, 0.060998]], "ms2_explained_intensity": 0.8911}, {"metadata": {"COMPOUND_NAME": "Deacetylvindoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "415.220000", "EXACTMASS": "414.216", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]1([C@]23[H])C=CCN3CC[C@]2(C4([H])[C@@](C(OC)=O)(O)[C@@]1([H])O)C5=C(N4C)C=C(OC)C=C5", "INCHI": "InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18?,19+,21+,22+,23-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474698", "EXTRACTSCAN": "139", "SCANS": "139", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "139", "FORMULA": "C23H30N2O5", "INCHIAUX": "ZDKMPOJNYNVYLA-VRYHZWIOSA-N", "SELFIES": "[C][C][C@@][Branch1][Ring1][C@@][H][C][=C][C][N][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch2][Ring1][=Branch2][C][Branch1][C][H][C@@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][H][O][C][=C][Branch1][Branch1][N][Ring1][=C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2]", "SPLASH": "splash10-000i-0910000000-376c474633eac020c17f"}, "peaks": [[102.043213, 16.148149], [104.055969, 50.686401], [104.083763, 19.45833], [105.056244, 33.045448], [105.064896, 16.49597], [105.875275, 17.35648], [106.050919, 18.866671], [107.069664, 116.871803], [107.134628, 17.74762], [107.166122, 15.31667], [108.076897, 55.668919], [111.435959, 22.364321], [115.050285, 65.68351], [118.059059, 14.50694], [119.032539, 217.844803], [119.064156, 18.013889], [119.079155, 82.383347], [120.080963, 59.583328], [121.075836, 18.60606], [121.086029, 73.933441], [122.092224, 283.9758], [122.166031, 14.81865], [122.317574, 14.51316], [123.070358, 30.667521], [123.09848, 55.304611], [123.979622, 15.78333], [124.115135, 14.66667], [125.053963, 45.849899], [128.051697, 26.088539], [129.064789, 26.628269], [130.058624, 65.348534], [130.079514, 24.06349], [131.043243, 19.880051], [131.067734, 89.723938], [131.096329, 21.383329], [132.044205, 16.702591], [132.078705, 30.088539], [133.052261, 46.864651], [134.054123, 91.288078], [134.089508, 185.0522], [135.05275, 17.173389], [135.071777, 87.265038], [135.1008, 112.558998], [135.128296, 20.41667], [136.041245, 24.85799], [137.043213, 240.826004], [137.061279, 28.680559], [137.099548, 19.464279], [137.180298, 14.91288], [138.086639, 54.885712], [138.891068, 18.625], [143.067871, 37.441711], [143.084061, 15.95833], [144.075851, 139.471603], [145.083832, 377.635803], [145.399246, 14.02959], [146.053238, 35.400639], [146.099136, 20.237431], [147.070358, 126.077301], [147.08017, 32.9375], [148.104111, 45.6479], [150.085709, 87.803413], [150.38562, 17.160721], [151.067215, 64.585861], [151.07843, 25.674999], [152.063919, 110.883003], [152.098831, 98.907051], [152.184204, 20.691669], [156.075836, 63.61343], [156.18367, 17.868389], [157.082596, 674.044922], [157.163773, 19.00333], [157.191971, 15.45539], [158.058212, 184.096802], [160.071457, 50.730759], [160.103958, 16.52083], [161.07869, 211.813904], [162.085037, 446.242889], [162.204117, 22.489719], [162.607605, 16.30682], [164.061249, 53.76704], [165.073181, 53.446758], [166.081299, 21.02083], [167.067398, 29.33696], [168.063065, 26.120831], [169.917953, 27.513161], [172.065048, 143.844604], [173.077774, 2257.330078], [173.197128, 39.881481], [173.235703, 33.02409], [173.358521, 19.875], [173.390884, 17.736111], [173.431, 20.158831], [173.469025, 25.664511], [173.561569, 16.75219], [174.18956, 15.01032], [175.147705, 17.70278], [175.899551, 16.01667], [176.096313, 125.618103], [176.124176, 20.66848], [178.041885, 15.66667], [179.048386, 46.03653], [180.094193, 20.777781], [185.065384, 27.674021], [185.087692, 37.142979], [185.120102, 14.6796], [186.080215, 20.836809], [187.051727, 16.54167], [187.087616, 48.377831], [187.912781, 14.33333], [188.100891, 14372.040039], [188.222916, 552.898071], [188.263367, 261.479797], [188.299591, 159.386597], [188.332352, 72.217506], [188.345322, 41.684521], [188.393356, 144.490906], [188.444046, 140.487595], [188.495804, 20.830429], [188.514755, 37.083328], [188.534424, 52.47739], [188.584686, 26.06349], [188.597336, 28.898149], [188.613388, 19.3871], [188.630768, 18.323271], [188.655487, 27.64003], [188.680161, 24.694441], [188.69577, 26.09688], [188.743668, 34.3619], [188.815506, 35.86161], [188.854462, 36.068989], [188.968918, 15.70833], [188.997391, 29.380251], [189.027908, 32.69722], [189.164383, 18.866671], [189.196152, 26.03274], [189.443939, 16.60684], [189.513611, 21.389681], [189.624069, 15.40301], [189.665543, 30.87299], [189.713974, 25.382139], [189.771652, 22.76004], [189.919205, 30.30682], [190.080399, 84.995827], [190.119583, 37.42857], [190.239502, 14.11301], [190.378098, 25.533409], [190.415527, 27.8442], [191.045334, 32.963242], [192.05513, 15.40761], [192.158234, 18.039221], [193.066589, 28.23461], [194.527191, 19.180559], [195.088486, 19.45833], [197.081482, 67.787827], [198.040619, 23.0119], [198.082443, 49.48877], [199.067245, 20.68421], [200.058258, 21.679489], [200.101196, 182.361603], [201.059387, 16.047701], [202.064316, 18.14855], [202.077393, 81.310883], [202.111908, 26.13611], [202.143509, 16.672621], [207.065552, 20.047621], [207.374481, 15.01974], [208.580093, 31.518681], [210.764954, 18.68434], [213.071213, 97.665894], [214.102097, 17.783331], [215.086288, 20.799999], [215.106903, 47.5947], [216.057617, 40.177292], [216.097549, 46.89394], [216.186615, 14.81528], [216.938416, 15.98214], [217.099136, 37.162628], [218.070328, 116.575798], [218.104172, 32.466671], [218.621552, 19.967859], [219.075409, 39.765869], [219.09259, 15.11111], [219.114517, 16.013889], [222.620132, 14.11667], [224.079895, 22.753571], [226.118637, 23.008329], [227.419708, 19.39015], [228.09642, 271.409485], [228.183517, 15.19444], [229.079361, 21.82353], [233.094681, 18.0], [233.114899, 22.33824], [234.084137, 20.629169], [236.093338, 19.61508], [238.095596, 17.97283], [240.102493, 20.966669], [241.088165, 19.676201], [250.084793, 33.823719], [251.111343, 122.606697], [252.130905, 22.67083], [253.123367, 279.920288], [253.26149, 19.49474], [255.089432, 22.84861], [256.086426, 28.90774], [256.106018, 20.259411], [256.127625, 16.594299], [259.084442, 14.83333], [265.127258, 365.440613], [265.173798, 15.33796], [265.266571, 18.77356], [276.084381, 19.373461], [276.102356, 30.095131], [276.133331, 33.365082], [276.184235, 15.53333], [277.121796, 37.012051], [277.879456, 15.7619], [278.089935, 17.028151], [278.132446, 41.043861], [279.143433, 40.61932], [280.155029, 15.12786], [281.115448, 26.4375], [281.153748, 84.037071], [281.775696, 17.53241], [291.141968, 49.024811], [293.120117, 27.075001], [293.149963, 37.593651], [294.128235, 20.26754], [294.143707, 39.821579], [295.170959, 106.387299], [295.214905, 25.51136], [295.823944, 21.605551], [305.115265, 22.93873], [307.14035, 43.05418], [309.158813, 16.85688], [313.175751, 16.966669], [317.10495, 36.520828], [321.132355, 22.688829], [322.154419, 14.71875], [331.121216, 15.92615], [333.099548, 14.19022], [335.127197, 80.450783], [337.176117, 73.745613], [347.161011, 23.79739], [349.145477, 14.76786], [355.177124, 42.1884], [363.149323, 22.978201], [365.164795, 19.39706], [378.776581, 25.171301]], "ms2_explained_intensity": 0.1284}, {"metadata": {"COMPOUND_NAME": "Desacetyl-isosplendine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.207000", "EXACTMASS": "326.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@H]([C@@H]1CN(C)CC2)OC[C@@]([C@@]1([H])C3)([H])[C@]4([H])NC5=CC=CC=C5[C@]42C3=O", "INCHI": "InChI=1S/C20H26N2O2/c1-12-14-10-22(2)8-7-20-16-5-3-4-6-17(16)21-19(20)15(11-24-12)13(14)9-18(20)23/h3-6,12-15,19,21H,7-11H2,1-2H3/t12-,13-,14-,15+,19-,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474699", "EXTRACTSCAN": "140", "SCANS": "140", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "140", "FORMULA": "C20H26N2O2", "INCHIAUX": "WJNDCLTZZJQWQW-IOKXVFATSA-N", "SELFIES": "[C][C@@H1][Branch1][=Branch2][C@@H1][C][N][Branch1][C][C][C][C][O][C][C@@][Branch1][Branch2][C@@][Ring1][#Branch2][Branch1][C][H][C][Branch1][C][H][C@][Branch1][C][H][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][#Branch2][Ring2][Ring1][C][C][Ring1][=N][=O]", "SPLASH": "splash10-0a4i-0946000000-80658f32c5c0c200efc6"}, "peaks": [[115.054108, 0.049828], [117.063248, 0.039976], [130.065674, 0.02834], [143.072876, 0.180767], [144.079315, 0.071891], [156.080612, 0.026049], [157.087967, 0.045852], [158.096313, 0.250662], [159.099518, 0.043864], [167.072952, 0.03427], [168.079468, 0.027126], [170.095963, 0.051719], [171.102859, 0.038069], [180.080673, 0.096197], [181.087891, 0.15118], [182.093185, 0.060823], [183.095032, 0.034985], [184.108124, 0.029594], [193.087692, 0.03722], [194.095688, 0.067019], [195.102844, 0.091463], [196.111771, 0.337882], [197.113602, 0.095555], [206.092072, 0.039168], [207.094223, 0.146214], [208.109818, 0.180561], [209.114609, 0.069274], [210.125168, 0.032033], [220.110245, 0.036171], [221.113602, 0.037793], [222.123978, 0.114467], [223.125244, 0.074273], [236.14238, 0.065536], [237.144684, 0.030868], [252.139252, 0.029924], [266.157501, 0.028935], [309.196625, 1.0], [310.200012, 0.324156], [311.20224, 0.041637], [327.20697, 0.041362]], "ms2_explained_intensity": 0.6324}, {"metadata": {"COMPOUND_NAME": "Decarbomethoxycriophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "589.352000", "EXACTMASS": "588.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]1([C@@]23[H])CC=C4[C@@]2(C5=CC=CC=C5N4)CCN3C([C@@H]6[C@H]1O6)C7=CC8=C(C=C7)N[C@]9([C@@]8([H])CC%10)[C@@]%11([H])N%10C[C@H]%12O[C@H]%12[C@@]%11(CC)CC9", "INCHI": "InChI=1S/C38H44N4O2/c1-3-35-13-11-28-37(24-7-5-6-8-26(24)39-28)16-18-42(33(35)37)29(30-32(35)44-30)21-9-10-25-22(19-21)23-12-17-41-20-27-31(43-27)36(4-2)14-15-38(23,40-25)34(36)41/h5-11,19,23,27,29-34,39-40H,3-4,12-18,20H2,1-2H3/t23-,27+,29?,30+,31+,32+,33-,34-,35+,36+,37-,38+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474700", "EXTRACTSCAN": "141", "SCANS": "141", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "141", "FORMULA": "C38H44N4O2", "INCHIAUX": "GKGXFXRAVJTJGK-GQUBJYQDSA-N", "SELFIES": "[C][C][C@@][Branch1][Ring1][C@@][H][C][C][=C][C@@][Ring1][=Branch1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][Ring1][S][C][Branch1][=Branch2][C@@H1][C@H1][Ring2][Ring1][Ring2][O][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C@][Branch1][=Branch2][C@@][Ring1][#Branch1][Branch1][C][H][C][C][C@@][Branch1][C][H][N][Ring1][Ring2][C][C@H1][O][C@H1][Ring1][Ring1][C@@][Ring1][Branch2][Branch1][Ring1][C][C][C][C][Ring1][P]", "SPLASH": "splash10-05fr-0739010000-f269d38f102a9386978e"}, "peaks": [[108.081154, 0.024746], [122.096329, 0.024925], [144.080536, 0.109218], [146.096313, 0.026597], [148.112213, 0.03661], [150.127731, 0.108943], [156.08078, 0.610961], [156.08873, 0.162564], [156.109772, 0.029646], [166.122513, 0.068253], [170.096405, 0.041667], [178.122406, 0.260736], [178.130829, 0.048955], [196.111649, 0.112616], [202.122238, 0.07628], [204.138016, 0.119429], [204.146179, 0.029272], [210.127441, 0.075088], [210.136276, 0.0369], [222.126877, 0.03833], [223.122925, 0.043981], [224.14325, 0.072523], [234.128052, 0.034718], [239.154068, 0.04825], [248.14296, 0.027773], [251.154037, 0.072506], [263.153137, 0.025233], [273.137726, 0.029392], [274.145966, 0.043634], [278.153503, 0.062785], [304.169281, 0.070279], [305.176727, 0.052216], [309.195496, 0.240873], [309.207001, 0.05628], [319.18045, 0.092032], [321.195862, 1.0], [321.207428, 0.165949], [321.229736, 0.068714], [337.190399, 0.071458], [337.201202, 0.050145], [349.190918, 0.09695], [351.206757, 0.04437], [571.343323, 0.027104], [589.352966, 0.295372]], "ms2_explained_intensity": 0.9166}, {"metadata": {"COMPOUND_NAME": "Descarbomethoxydihydrogambirtannine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "275.155000", "EXACTMASS": "274.147", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C12=C(C=C3C4=C(C5=CC=CC=C5N4)CCN3C2)CCC=C1", "INCHI": "InChI=1S/C19H18N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h2-4,6-8,11,20H,1,5,9-10,12H2", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474701", "EXTRACTSCAN": "142", "SCANS": "142", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "142", "FORMULA": "C19H18N2", "INCHIAUX": "IZOMNVNJKCZFSY-UHFFFAOYSA-N", "SELFIES": "[C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][Ring1][=N][C][Ring1][P][C][C][C][=C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-00l6-0920000000-600cc0d5f6d0f741a2e1"}, "peaks": [[103.0541, 0.158403], [105.069656, 0.036725], [115.05426, 0.90982], [115.061272, 0.086111], [116.049721, 0.048489], [117.069832, 0.487163], [117.077393, 0.067682], [118.065132, 0.067743], [127.054222, 0.373088], [127.061455, 0.046866], [128.049454, 0.142898], [128.061554, 0.093132], [129.056931, 0.027512], [129.070053, 0.035876], [130.065079, 0.41845], [130.07283, 0.060125], [132.080612, 0.025549], [142.065125, 0.06283], [143.072952, 0.7562], [143.080902, 0.083511], [143.097885, 0.026959], [144.08075, 1.0], [144.088333, 0.108148], [144.105896, 0.038982], [154.065018, 0.08014], [167.072327, 0.048023], [171.0914, 0.04594], [202.077393, 0.083249], [215.085571, 0.045253], [216.080566, 0.029086], [217.088547, 0.117813], [229.088135, 0.036515], [230.096329, 0.67818], [230.106003, 0.103694], [230.131042, 0.030762], [241.088257, 0.083817], [242.096252, 0.134186], [242.106857, 0.027083], [243.104279, 0.076965], [244.111816, 0.052569], [254.096329, 0.057763], [256.112, 0.037368]], "ms2_explained_intensity": 0.9058}, {"metadata": {"COMPOUND_NAME": "Deformodeacetylakuammiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.175000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@H]2C[C@@]3(C4=NC5=CC=CC=C5[C@]4(CCN3C\\1)[C@H]2C(OC)=O)[H]", "INCHI": "InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17-,20-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474702", "EXTRACTSCAN": "143", "SCANS": "143", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "143", "FORMULA": "C20H22N2O2", "INCHIAUX": "LITYYRLWHAQJQS-UOUIIIRWSA-N", "SELFIES": "[C][/C][=C][C@H1][C][C@@][Branch2][Ring1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][Branch1][=Branch2][C][C][N][Ring1][=N][C][-\\Ring1][P][C@H1][Ring1][P][C][Branch1][Ring1][O][C][=O][H]", "SPLASH": "splash10-067i-0960000000-2fecc33763f0495beaf3"}, "peaks": [[103.053978, 0.044966], [105.069885, 0.043928], [106.065094, 0.083287], [107.073219, 0.051181], [108.080795, 0.052018], [115.054222, 0.143252], [115.061882, 0.025503], [116.049103, 0.030476], [117.057617, 0.042039], [118.065613, 0.029052], [120.080589, 0.069213], [122.096542, 0.094736], [127.054337, 0.079853], [128.049377, 0.062451], [128.062057, 0.142905], [128.069962, 0.030365], [129.069809, 0.570924], [129.076935, 0.098307], [130.065033, 0.194732], [132.080322, 0.034531], [134.096405, 0.025922], [139.054382, 0.053233], [140.049484, 0.026273], [142.065079, 0.111076], [143.072662, 0.10986], [143.079651, 0.025287], [144.080627, 0.139764], [144.088379, 0.030763], [152.062302, 0.025407], [154.065109, 0.274563], [154.073318, 0.050446], [155.072723, 0.101553], [155.07959, 0.024613], [156.044128, 0.025891], [156.080658, 0.684007], [156.088333, 0.115588], [156.108353, 0.029368], [158.095963, 0.0342], [160.075378, 0.027184], [165.069611, 0.038971], [166.065018, 0.302016], [166.073944, 0.063761], [167.072876, 1.0], [167.080978, 0.115954], [167.101105, 0.028489], [168.080826, 0.300183], [168.088684, 0.067745], [169.085602, 0.069375], [170.059433, 0.098887], [170.095596, 0.037192], [171.091446, 0.033446], [178.065018, 0.043704], [178.077332, 0.04412], [179.072769, 0.063742], [180.080841, 0.591919], [180.08902, 0.122818], [180.111221, 0.028453], [181.075607, 0.146047], [181.088272, 0.29129], [181.096573, 0.066298], [182.083603, 0.241688], [182.095505, 0.161978], [182.104233, 0.037729], [183.091553, 0.161388], [191.072937, 0.161381], [191.083298, 0.04419], [192.080704, 0.253388], [192.090378, 0.051732], [193.088486, 0.242073], [193.098007, 0.059697], [194.059937, 0.103236], [194.069153, 0.025323], [194.096481, 0.320049], [195.091736, 0.045925], [204.080734, 0.681962], [204.089554, 0.128232], [204.108719, 0.03075], [205.088486, 0.349602], [205.096313, 0.084172], [206.096054, 0.567682], [206.104446, 0.100879], [207.103714, 0.114507], [208.07518, 0.072329], [208.111267, 0.113071], [209.107544, 0.046173], [216.080338, 0.036702], [217.088623, 0.250263], [217.097733, 0.055338], [218.096268, 0.452032], [218.105804, 0.114387], [218.129868, 0.024892], [219.091599, 0.158947], [219.103867, 0.421744], [219.113571, 0.056244], [220.076035, 0.058557], [220.112, 0.650396], [220.122498, 0.177872], [230.096146, 0.159969], [230.105453, 0.039437], [231.104034, 0.141653], [231.114166, 0.032366], [232.098938, 0.045722], [232.111969, 0.214425], [232.121933, 0.057744], [233.083527, 0.041158], [233.107117, 0.172452], [233.117325, 0.065103], [234.091309, 0.027987], [234.114838, 0.05686], [234.127457, 0.367448], [234.137527, 0.109324], [235.086441, 0.025683], [235.122375, 0.069707], [238.085571, 0.037619], [244.112335, 0.033216], [246.091446, 0.030168], [246.127548, 0.056606], [247.099274, 0.030494], [247.122833, 0.173621], [247.132751, 0.037095], [248.106796, 0.04311], [249.13916, 0.049571], [250.086411, 0.025179], [261.138794, 0.025113], [263.154205, 0.035493]], "ms2_explained_intensity": 0.9716}, {"metadata": {"COMPOUND_NAME": "Deformodeacetylpicraline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.170000", "EXACTMASS": "338.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]([C@H]2C(OC)=O)C[C@@]3([H])[C@@]4(O5)NC6=CC=CC=C6[C@]42CC5N3C\\1", "INCHI": "InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12?,15-,16?,17+,19?,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474703", "EXTRACTSCAN": "144", "SCANS": "144", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "144", "FORMULA": "C20H22N2O3", "INCHIAUX": "BDXYPHKGNUGUFG-JNEDRZJVSA-N", "SELFIES": "[C][/C][=C][C@@H1][Branch1][Branch2][C@H1][C][Branch1][Ring1][O][C][=O][C][C@@][Branch1][C][H][C@@][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring1][O][N][Ring1][#C][C][-\\Ring2][Ring1][Branch2]", "SPLASH": "splash10-0a4i-0940000000-518be1aef60f044df503"}, "peaks": [[106.06501, 1.0], [106.071793, 0.16409], [106.08503, 0.042528], [107.072906, 0.206231], [107.079811, 0.038289], [108.080589, 0.292548], [108.087334, 0.054322], [115.054291, 0.028851], [117.057182, 0.027209], [118.065216, 0.035322], [120.080505, 0.120022], [128.048996, 0.03989], [129.070007, 0.074902], [130.065048, 0.1168], [132.080521, 0.034495], [142.064804, 0.080895], [143.07283, 0.030718], [144.080994, 0.178626], [144.089111, 0.041725], [154.065063, 0.111761], [154.072723, 0.026686], [155.073029, 0.058625], [156.080627, 0.17591], [156.088867, 0.040914], [160.076035, 0.028003], [166.065247, 0.027048], [167.072159, 0.063761], [168.080597, 0.027894], [170.060257, 0.059163], [174.09082, 0.043426], [180.081055, 0.131452], [191.072876, 0.093684], [191.082489, 0.02461], [192.080597, 0.071896], [193.088135, 0.069319], [194.096436, 0.038248], [204.080536, 0.095192], [205.088379, 0.058687], [206.096268, 0.378736], [206.105011, 0.121474], [217.088516, 0.252554], [217.097641, 0.034427], [218.096085, 0.14325], [219.103851, 0.078069], [220.07579, 0.142634], [220.085739, 0.032553], [220.098755, 0.024709], [220.111145, 0.034146], [228.08046, 0.024907], [230.095993, 0.052599], [231.103134, 0.029881], [232.099258, 0.033395], [232.111465, 0.06858], [233.107361, 0.051458], [234.114563, 0.028988], [234.12645, 0.028505], [244.112656, 0.107974], [245.107254, 0.046219], [246.090866, 0.048939], [247.122757, 0.031364]], "ms2_explained_intensity": 0.947}, {"metadata": {"COMPOUND_NAME": "Desoxycabufiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "735.412000", "EXACTMASS": "734.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C2=CC(C3=C(OC)C=C(N(C)[C@]4([H])[C@@]5([C@H]6C(OC)=O)CCN7C4C[C@H]6/C(C7)=C([H])\\C)C5=C3)=C(OC)C=C2[C@@]8([C@@H]9C(OC)=O)C1%10N(C/C([C@@H]9CC%10)=C([H])\\C)CC8", "INCHI": "InChI=1S/C44H54N4O6/c1-9-24-22-47-15-13-42-30-17-28(36(52-6)21-32(30)45(3)39(42)34(47)18-27(24)37(42)40(49)53-7)29-19-33-31(20-35(29)51-5)43-14-16-48-23-25(10-2)26(38(43)41(50)54-8)11-12-44(43,48)46(33)4/h9-10,17,19-21,26-27,34,37-39H,11-16,18,22-23H2,1-8H3/b24-9-,25-10+/t26-,27-,34?,37+,38-,39-,42-,43-,44?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474704", "EXTRACTSCAN": "145", "SCANS": "145", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "145", "FORMULA": "C44H54N4O6", "INCHIAUX": "CVXODHBTCATAHB-VGGVLDFZSA-N", "SELFIES": "[C][N][C][=C][C][Branch2][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][Branch2][N][Branch1][C][C][C@][Branch1][C][H][C@@][Branch1][Branch2][C@H1][C][Branch1][Ring1][O][C][=O][C][C][N][C][Ring1][N][C][C@H1][Ring1][O][/C][Branch1][Ring2][C][Ring1][=Branch1][=C][Branch1][C][H][\\C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=N][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][Branch1][C@@][Branch1][Branch2][C@@H1][C][Branch1][Ring1][O][C][=O][C][Ring2][Ring2][=N][N][Branch1][P][C][/C][Branch1][Branch2][C@@H1][Ring1][#Branch2][C][C][Ring1][#Branch1][=C][Branch1][C][H][\\C][C][C][Ring2][Ring1][C]", "SPLASH": "splash10-000i-0805985400-d93fd0adc9955ac38c57"}, "peaks": [[105.069626, 0.062217], [106.063797, 0.201457], [107.068024, 0.223057], [108.079437, 0.562103], [109.083092, 0.158962], [110.08651, 0.040385], [111.075935, 0.042872], [117.065399, 0.068492], [119.081207, 0.042678], [120.040077, 0.033815], [120.078857, 0.097075], [121.085358, 0.117217], [122.094879, 0.22967], [123.099136, 0.075277], [124.111824, 0.137147], [134.094376, 0.351133], [135.098251, 0.110828], [135.103394, 0.059551], [136.074188, 0.664174], [136.107971, 0.273991], [136.112839, 0.106626], [137.072678, 0.09926], [137.078964, 0.034522], [137.113113, 0.069353], [139.074692, 0.093745], [147.094955, 0.029209], [148.07019, 0.040102], [148.081635, 0.040088], [149.078247, 0.032531], [152.09436, 0.029163], [158.092468, 0.053138], [162.088455, 0.064588], [163.09726, 0.033078], [168.100174, 0.446457], [169.102676, 0.149387], [170.105591, 0.029932], [172.107498, 0.053488], [176.098267, 0.03699], [180.104767, 0.028493], [184.087311, 0.036948], [194.117889, 0.302156], [195.121017, 0.066273], [200.107208, 0.039695], [232.133255, 0.028425], [233.137695, 0.042819], [250.124954, 0.03139], [301.124146, 0.028655], [304.123505, 0.030494], [313.126343, 0.052931], [314.130615, 0.065398], [315.140137, 0.042447], [316.121185, 0.039691], [327.14209, 0.041058], [328.15625, 0.098121], [330.134186, 0.029756], [330.160553, 0.054475], [331.141571, 0.062537], [332.131592, 0.043628], [333.132965, 0.040582], [337.132812, 0.057238], [341.13028, 0.042465], [341.165222, 0.028144], [343.132812, 0.030014], [343.17926, 0.036662], [346.156982, 0.041404], [347.177124, 0.043832], [349.177643, 0.03106], [350.15332, 0.051098], [352.134186, 0.03274], [353.155121, 0.034548], [354.163177, 0.036546], [355.158264, 0.03296], [357.15213, 0.03412], [359.158325, 0.043288], [360.168793, 0.067607], [362.139099, 0.050531], [363.156189, 0.05098], [364.137482, 0.031383], [365.143707, 0.033075], [366.180756, 0.090829], [367.182617, 0.03079], [371.180725, 0.030761], [373.183563, 0.029029], [374.150391, 0.036223], [374.198944, 0.078678], [375.14624, 0.03516], [376.171356, 0.033721], [378.144714, 0.044145], [378.175659, 0.036762], [379.161926, 0.10867], [380.179871, 0.058061], [381.162537, 0.046064], [382.158386, 0.031556], [383.161743, 0.060927], [384.153717, 0.029755], [385.194763, 0.053535], [386.152161, 0.030383], [386.179138, 0.038147], [387.155121, 0.02828], [387.194427, 0.033534], [388.153961, 0.03203], [388.204498, 0.032722], [389.159363, 0.028984], [390.124695, 0.028724], [392.175537, 0.092984], [393.184784, 0.094679], [394.171265, 0.06505], [395.145844, 0.035564], [395.198029, 0.064872], [396.152618, 0.055205], [396.183655, 0.047416], [397.174866, 0.079037], [398.197052, 0.032739], [401.147247, 0.045992], [402.16684, 0.038543], [403.182678, 0.042635], [404.174347, 0.059384], [404.207794, 0.029212], [405.183563, 0.068355], [406.190948, 0.093818], [407.174042, 0.055339], [408.175049, 0.074853], [409.137878, 0.031298], [409.173431, 0.058055], [410.17749, 0.078906], [411.144928, 0.028355], [411.190674, 0.032137], [412.192688, 0.064503], [413.192444, 0.049003], [414.170593, 0.036764], [415.198059, 0.042529], [419.178619, 0.036026], [419.19986, 0.028935], [420.185913, 0.037852], [420.20697, 0.059066], [421.137939, 0.028391], [421.188263, 0.034431], [422.158752, 0.047307], [422.205048, 0.092243], [423.190491, 0.042181], [423.219391, 0.042286], [424.182739, 0.055205], [424.217285, 0.038113], [425.162048, 0.036612], [425.208588, 0.054388], [426.156769, 0.038141], [426.207947, 0.043815], [430.187256, 0.042089], [431.200684, 0.052004], [432.190552, 0.069785], [433.208405, 0.075898], [434.203613, 0.090232], [435.222595, 0.030963], [436.194519, 0.051169], [437.17923, 0.070883], [437.213837, 0.030494], [438.204407, 0.093408], [439.224304, 0.046459], [440.233368, 0.031555], [441.169434, 0.061756], [442.180817, 0.049785], [443.19928, 0.039158], [444.186554, 0.042859], [445.186249, 0.042527], [446.171783, 0.031401], [447.228241, 0.033952], [448.204071, 0.039242], [449.181824, 0.052674], [450.186249, 0.054422], [450.245911, 0.030999], [451.184265, 0.036081], [451.208099, 0.095682], [452.211823, 0.071093], [453.23761, 0.048131], [454.209442, 0.061088], [454.248291, 0.03086], [455.191071, 0.068569], [455.240997, 0.030016], [456.211823, 0.038755], [457.203949, 0.04078], [459.20163, 0.031387], [460.213013, 0.04609], [462.210876, 0.039161], [463.192596, 0.034781], [464.200958, 0.065259], [464.236359, 0.040644], [465.23349, 0.061445], [466.211761, 0.085938], [467.224548, 0.091905], [468.198395, 0.059535], [469.205017, 0.040784], [470.217957, 0.124582], [475.194489, 0.029721], [476.203369, 0.057411], [477.217987, 0.044232], [478.171112, 0.028735], [478.208832, 0.02939], [479.202576, 0.052809], [480.196045, 0.03607], [480.224457, 0.049392], [481.188385, 0.035136], [481.22467, 0.120153], [482.220123, 0.065794], [483.224152, 0.04344], [485.225098, 0.043012], [486.235931, 0.063541], [487.208466, 0.052622], [489.242218, 0.030234], [492.252502, 0.033413], [493.229065, 0.04956], [494.237305, 0.077413], [495.240448, 0.168871], [495.303467, 0.029683], [496.238739, 0.049946], [496.260376, 0.046434], [497.197784, 0.032979], [497.25766, 0.049105], [498.247559, 0.094083], [499.214844, 0.028838], [500.18515, 0.029281], [500.251404, 0.043964], [501.207428, 0.054047], [502.251892, 0.041747], [503.247253, 0.037533], [507.224792, 0.041492], [508.256897, 0.134269], [509.257843, 0.184155], [510.216003, 0.086111], [510.260529, 0.095765], [511.210999, 0.041912], [511.235229, 0.084353], [512.238586, 0.038575], [512.260803, 0.053993], [513.249756, 0.03732], [514.258301, 0.031227], [519.250916, 0.033399], [520.210083, 0.042179], [520.252625, 0.031607], [521.256958, 0.035279], [522.271423, 0.11286], [523.217407, 0.04801], [523.27655, 0.088693], [524.24762, 0.065363], [525.264771, 0.035562], [526.265198, 0.145586], [527.216187, 0.049257], [527.276489, 0.114932], [528.277222, 0.062886], [529.239563, 0.048837], [533.265808, 0.029358], [535.212646, 0.040306], [535.266296, 0.053082], [536.289856, 0.041248], [538.236084, 0.036651], [538.275085, 0.074321], [539.276306, 0.100484], [540.272095, 0.13111], [541.274536, 0.028544], [541.294922, 0.107601], [542.298706, 0.065704], [545.248718, 0.054384], [546.25061, 0.059511], [547.250122, 0.049444], [549.250732, 0.031323], [549.278809, 0.030597], [552.271057, 0.03971], [553.273193, 0.089038], [554.2995, 0.144934], [555.292114, 0.185069], [556.259155, 0.032608], [556.294312, 0.037728], [556.317322, 0.054272], [559.269104, 0.07121], [560.28241, 0.0723], [561.292114, 0.029343], [563.258179, 0.053088], [566.306885, 0.029548], [567.268799, 0.045069], [567.297363, 0.05817], [568.303284, 0.099341], [569.31543, 0.122934], [570.265198, 0.052477], [570.312866, 0.064232], [572.269409, 0.053402], [573.27478, 0.058741], [574.292175, 0.048765], [575.302673, 0.034861], [577.314026, 0.04483], [579.293701, 0.045315], [580.273804, 0.0327], [585.283997, 0.121894], [586.288635, 0.055738], [587.303589, 0.077644], [588.288818, 0.031497], [588.335205, 0.038275], [590.307739, 0.044221], [591.304138, 0.046553], [592.315674, 0.062641], [598.281616, 0.055125], [599.298523, 0.063297], [600.295593, 0.057037], [601.293213, 0.077334], [601.315063, 0.100985], [602.272705, 0.029593], [602.303894, 0.057615], [603.272949, 0.028132], [604.288147, 0.052595], [605.308716, 0.080668], [606.304932, 0.060447], [607.334106, 0.029262], [609.29248, 0.037026], [613.307983, 0.03686], [614.308167, 0.071204], [615.332458, 0.038233], [618.315369, 0.045026], [619.331238, 0.042481], [620.294556, 0.047176], [621.305115, 0.03273], [622.314453, 0.061032], [629.311523, 0.031351], [630.318848, 0.035175], [631.326965, 0.033497], [632.328491, 0.092881], [633.34137, 0.089675], [634.345215, 0.035181], [635.293701, 0.033128], [636.334229, 0.028998], [637.310791, 0.028433], [645.308594, 0.043867], [646.326843, 0.074083], [647.3302, 0.071938], [658.335144, 0.056648], [660.35199, 0.042235], [661.353333, 0.101794], [662.342773, 0.197032], [663.345276, 0.047002], [664.344421, 0.059636], [665.338989, 0.057928], [666.351562, 0.049152], [674.34314, 0.060554], [675.359375, 0.088305], [676.390503, 0.094246], [677.382263, 0.073379], [689.364197, 0.049357], [690.372009, 0.112874], [691.35907, 0.078305], [692.364258, 0.100731], [693.373901, 0.190276], [694.362732, 0.127283], [695.374451, 0.031089], [703.365845, 0.061368], [704.38446, 0.17478], [705.355652, 0.058238], [705.383179, 0.046922], [706.385315, 0.0605], [707.386169, 0.130776], [708.383545, 0.308586], [709.379028, 0.101358], [710.385315, 0.038674], [720.369263, 0.041773], [721.364746, 0.028847], [721.397522, 0.116541], [734.414062, 0.028597], [735.410889, 0.201501], [736.411438, 1.0], [737.414978, 0.414444], [738.416199, 0.158523], [739.420166, 0.043241]], "ms2_explained_intensity": 0.8334}, {"metadata": {"COMPOUND_NAME": "Didehydroreserpiline-perchlorate", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "411.190000", "EXACTMASS": "410.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC1=C2CN3CCC4C5=CC(OC)=C(OC)C=C5N=C4[C@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C23H26N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11,13-14,19H,5-7,10H2,1-4H3/t13?,14-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474705", "EXTRACTSCAN": "146", "SCANS": "146", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "146", "FORMULA": "C23H26N2O5", "INCHIAUX": "ZJLIQOSKIYPHGW-XODGURCBSA-N", "SELFIES": "[C][C][=C][C][N][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][=C][Ring1][=N][C@H1][Ring1][P][C][C@@H1][Ring2][Ring1][Branch1][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][=N]", "SPLASH": "splash10-0537-0192000000-470e50b4c26453f47d72"}, "peaks": [[146.059875, 0.044002], [153.055389, 0.030119], [158.059784, 0.031723], [159.067825, 0.037569], [160.075714, 0.213641], [160.083862, 0.035398], [167.073013, 0.025003], [170.06012, 0.044588], [171.067429, 0.024858], [172.07576, 0.084476], [173.08342, 0.043366], [174.091232, 0.069894], [182.05957, 0.042756], [183.054916, 0.05606], [183.067062, 0.034898], [184.075653, 0.101936], [184.099274, 0.042299], [185.070618, 0.103615], [185.082916, 0.038152], [186.054535, 0.029294], [186.091431, 0.07677], [188.070374, 0.082902], [190.08609, 0.036083], [195.091034, 0.024913], [196.075272, 0.056296], [196.099716, 0.120137], [197.083145, 0.092181], [198.078598, 0.173948], [199.05014, 0.029647], [199.086441, 0.044919], [200.070389, 0.079639], [201.078262, 0.055585], [202.08609, 0.360933], [202.095428, 0.183993], [204.11113, 0.024997], [208.075256, 0.026325], [211.086166, 0.05865], [212.070267, 0.095165], [212.094757, 0.109698], [212.106735, 0.034234], [213.065659, 0.054509], [213.077957, 0.059049], [213.102051, 0.823201], [213.111389, 0.133925], [213.136154, 0.040236], [214.073547, 0.090363], [214.085373, 0.094457], [215.081436, 0.034803], [216.101715, 0.185345], [216.11087, 0.038261], [217.109589, 0.211401], [217.118896, 0.040991], [222.078598, 0.028838], [223.086365, 0.078463], [224.094147, 0.069757], [225.102112, 0.250385], [225.111374, 0.052805], [227.081421, 0.069517], [228.101822, 0.186903], [228.110947, 0.03171], [229.097153, 0.273737], [229.108017, 0.065684], [230.116943, 0.025871], [234.078156, 0.039419], [235.086197, 0.078634], [236.094299, 0.036053], [237.102188, 0.075703], [238.073395, 0.042191], [238.109848, 0.161942], [238.119949, 0.026829], [239.081711, 0.044677], [240.101639, 0.037338], [241.097153, 1.0], [241.106888, 0.125299], [241.132034, 0.073649], [242.116318, 0.061193], [243.112015, 0.04684], [244.120636, 0.075282], [248.131088, 0.039139], [249.065201, 0.051678], [250.073608, 0.035515], [250.109924, 0.079444], [251.081085, 0.131461], [251.091354, 0.032996], [251.117416, 0.024597], [252.08934, 0.187426], [253.097046, 0.669671], [253.106689, 0.111168], [253.133347, 0.054662], [255.112442, 0.064877], [257.128265, 0.642234], [257.138702, 0.118846], [257.164551, 0.036479], [263.082062, 0.054177], [263.117767, 0.036785], [264.088989, 0.101016], [264.1008, 0.025645], [264.125519, 0.048554], [265.097137, 0.295963], [265.107239, 0.040077], [265.133667, 0.320942], [265.144348, 0.045328], [266.068207, 0.036835], [267.076202, 0.040332], [267.112274, 0.104957], [268.120575, 0.114238], [268.130219, 0.025324], [269.128296, 0.715878], [269.138367, 0.106622], [269.165558, 0.042264], [279.076172, 0.345519], [279.086487, 0.062003], [279.112579, 0.297196], [279.123047, 0.026219], [280.083618, 0.129535], [280.095184, 0.02549], [281.09198, 0.934791], [281.128296, 0.292262], [291.113007, 0.064135], [293.091858, 0.080383], [293.128448, 0.742572], [293.139221, 0.104962], [293.162354, 0.034027], [294.100128, 0.031914], [295.070892, 0.027722], [295.107635, 0.948749], [295.144775, 0.093244], [296.126709, 0.026466], [297.123199, 0.099462], [307.071045, 0.133319], [307.083801, 0.030343], [307.107605, 0.035941], [307.143768, 0.094579], [309.086823, 0.74098], [309.098877, 0.107569], [309.123413, 0.111775], [309.159698, 0.340075], [309.170746, 0.072108], [313.117859, 0.042265], [323.102448, 0.425256], [323.114105, 0.068855], [325.11795, 0.296547], [325.129913, 0.056591], [327.13327, 0.051919], [335.138184, 0.104075], [339.133301, 0.185973], [339.145691, 0.036981], [351.170441, 0.032875], [363.134247, 0.05619], [367.164886, 0.125667], [367.177124, 0.030481], [395.159973, 0.324435], [411.190216, 0.0425]], "ms2_explained_intensity": 0.9979}, {"metadata": {"COMPOUND_NAME": "Dihydro-corynantheial", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@H](C1)[C@@H](CC=O)C[C@@](N1CC2)([H])C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,10,13-14,18,20H,2,7-9,11-12H2,1H3/t13-,14-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474706", "EXTRACTSCAN": "147", "SCANS": "147", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "147", "FORMULA": "C19H24N2O", "INCHIAUX": "DSEOMGZLHGEUMX-DEYYWGMASA-N", "SELFIES": "[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring2][C][C][=O][C][C@@][Branch1][=Branch1][N][Ring1][Branch2][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-48a756c3532bed692a89"}, "peaks": [[103.053741, 0.029177], [110.096519, 0.061292], [115.054207, 0.202152], [117.069954, 0.278529], [117.077072, 0.038222], [127.054169, 0.183616], [127.062019, 0.026553], [128.049438, 0.040697], [130.065018, 0.06092], [142.064529, 0.0285], [143.072983, 0.289736], [143.081024, 0.051149], [144.080765, 1.0], [144.088654, 0.137447], [144.104477, 0.04667], [156.080383, 0.029328], [167.073685, 0.03397], [168.080627, 0.04621], [180.080811, 0.027252], [193.089233, 0.025059], [206.096359, 0.036845]], "ms2_explained_intensity": 0.8878}, {"metadata": {"COMPOUND_NAME": "Dihydrocorynantheol", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "299.212000", "EXACTMASS": "298.204", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OCC[C@@H]1[C@@H](CC)CN2[C@@](C3=C(CC2)C4=C(N3)C=CC=C4)([H])C1", "INCHI": "InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474707", "EXTRACTSCAN": "148", "SCANS": "148", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "148", "FORMULA": "C19H26N2O", "INCHIAUX": "KBMIVGVAJKVWBU-DEYYWGMASA-N", "SELFIES": "[O][C][C][C@@H1][C@@H1][Branch1][Ring1][C][C][C][N][C@@][Branch2][Ring1][=Branch1][C][=C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][Branch1][Ring2][N][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][Branch1][C][H][C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-0006-0900000000-4ae11c3ea4fd5eba401f"}, "peaks": [[103.054016, 0.030402], [110.096344, 0.030867], [115.054161, 0.242975], [115.061302, 0.025882], [117.069824, 0.301374], [117.076859, 0.041984], [127.054306, 0.180429], [127.061501, 0.029184], [128.049515, 0.046305], [130.06514, 0.051442], [143.073074, 0.314672], [143.080353, 0.040236], [144.08107, 1.0], [144.097031, 0.052027], [144.108765, 0.067526], [168.080688, 0.031279]], "ms2_explained_intensity": 0.8967}, {"metadata": {"COMPOUND_NAME": "Dippinine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "401.206000", "EXACTMASS": "400.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C([C@@]1([C@@]([C@](C2)([H])[C@@](C)([H])O)([H])NCC3)C4=C3C(C=C5)=C(C=C5OC)N4[C@H]([C@@]2([H])C1)O)OC", "INCHI": "InChI=1S/C22H28N2O5/c1-11(25)16-8-12-10-22(21(27)29-3)18(16)23-7-6-15-14-5-4-13(28-2)9-17(14)24(19(15)22)20(12)26/h4-5,9,11-12,16,18,20,23,25-26H,6-8,10H2,1-3H3/t11-,12+,16-,18-,20-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474708", "EXTRACTSCAN": "149", "SCANS": "149", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "149", "FORMULA": "C22H28N2O5", "INCHIAUX": "QKYXTXFMWJYJDW-RTPMJWSOSA-N", "SELFIES": "[O][=C][Branch2][Branch1][P][C@@][Branch2][Ring1][=Branch2][C@@][Branch1][S][C@][Branch1][C][C][Branch1][C][H][C@@][Branch1][C][C][Branch1][C][H][O][Branch1][C][H][N][C][C][C][=C][Ring1][Ring1][C][Branch1][Ring1][C][=C][=C][Branch1][#Branch1][C][=C][Ring1][Ring2][O][C][N][Ring1][O][C@H1][Branch1][N][C@@][Ring2][Ring1][#Branch1][Branch1][C][H][C][Ring2][Ring1][N][O][O][C]", "SPLASH": "splash10-03k9-0591000000-b8d666bc3b0fd8a4088d"}, "peaks": [[105.033386, 0.038565], [105.069763, 0.180615], [105.074478, 0.034053], [107.049484, 0.042659], [108.080605, 0.049938], [109.06443, 0.044425], [112.075073, 0.050566], [118.065132, 0.033607], [120.080238, 0.042212], [121.064835, 0.079332], [130.065933, 0.042742], [131.072159, 0.099144], [133.06517, 0.041335], [135.044174, 0.059102], [135.080551, 0.039399], [142.064392, 0.035269], [143.072525, 0.066165], [146.060593, 0.22193], [146.069489, 0.040815], [147.067429, 0.158714], [147.076187, 0.04423], [148.076263, 0.038446], [155.073517, 0.043998], [158.060699, 0.11722], [159.068283, 0.149419], [159.079529, 0.036766], [160.075363, 0.427158], [160.083313, 0.074905], [161.083527, 0.649353], [161.093033, 0.118779], [162.091385, 0.309447], [162.099762, 0.079791], [167.073074, 0.043949], [170.059662, 0.041], [172.074677, 0.078755], [173.08342, 0.289693], [173.092575, 0.052488], [174.091293, 1.0], [174.100449, 0.1897], [174.112595, 0.038615], [174.122604, 0.037963], [180.080978, 0.04329], [181.090073, 0.036534], [183.067505, 0.11127], [184.075775, 0.136786], [184.085114, 0.033738], [185.083969, 0.057103], [186.091385, 0.416996], [186.100296, 0.080622], [188.070541, 0.058675], [188.106995, 0.096513], [189.101761, 0.062891], [190.085663, 0.051886], [196.075485, 0.186701], [196.084229, 0.046272], [197.083252, 0.131924], [198.091248, 0.495331], [198.102402, 0.072351], [199.09877, 0.121618], [199.107574, 0.034288], [200.070511, 0.170668], [200.106903, 0.145691], [201.101868, 0.086942], [202.085052, 0.079941], [205.087006, 0.040393], [207.103867, 0.033659], [208.076706, 0.058972], [209.084076, 0.120898], [210.090805, 0.511338], [210.099838, 0.069548], [211.099258, 0.27143], [211.10881, 0.083686], [212.069427, 0.054006], [212.10733, 0.542984], [213.077988, 0.049643], [213.113297, 0.055183], [214.086639, 0.106314], [214.121613, 0.041067], [219.067657, 0.040897], [219.103195, 0.069695], [220.074783, 0.040012], [220.113098, 0.035407], [221.083572, 0.069938], [222.091293, 0.168945], [223.099579, 0.190102], [223.109619, 0.051042], [224.069611, 0.069645], [224.107193, 0.60313], [224.117264, 0.094618], [226.085983, 0.22501], [226.10939, 0.034513], [226.123123, 0.135586], [227.117874, 0.181433], [227.127487, 0.057267], [232.095978, 0.04698], [233.082993, 0.038739], [234.091553, 0.284029], [235.098434, 0.109399], [236.107101, 0.435391], [236.118317, 0.079257], [236.130096, 0.036429], [237.114258, 0.169367], [238.085831, 0.176955], [238.122208, 0.238806], [238.130661, 0.048319], [238.134628, 0.043226], [239.094421, 0.111699], [240.101822, 0.142445], [240.138718, 0.097546], [246.090973, 0.068683], [247.099014, 0.090953], [248.107254, 0.170923], [248.116699, 0.045802], [249.113724, 0.082849], [250.086105, 0.098715], [250.110413, 0.092946], [250.122375, 0.36505], [250.133148, 0.084717], [251.093796, 0.041482], [251.117432, 0.203992], [251.129089, 0.208413], [251.140945, 0.051061], [252.102875, 0.11373], [252.13855, 0.297618], [253.096817, 0.049477], [253.109375, 0.03369], [253.144989, 0.046041], [254.080887, 0.133329], [254.118195, 0.047156], [256.09671, 0.039537], [260.106537, 0.039483], [261.115082, 0.060688], [262.086853, 0.055105], [262.12323, 0.226198], [262.134338, 0.045407], [263.131714, 0.088989], [264.102844, 0.101653], [264.137299, 0.072825], [265.108978, 0.049826], [265.133057, 0.098391], [265.146973, 0.071772], [266.08255, 0.049005], [266.117371, 0.098853], [266.142303, 0.036971], [266.153839, 0.094612], [267.088654, 0.078415], [268.096649, 0.10888], [268.133514, 0.118595], [269.104462, 0.099166], [271.118622, 0.039408], [276.138367, 0.25519], [276.146606, 0.048769], [278.117462, 0.182692], [278.153381, 0.094602], [278.160492, 0.04418], [279.124023, 0.081466], [279.148743, 0.097672], [280.095551, 0.056357], [280.132782, 0.161209], [280.144592, 0.044164], [281.103546, 0.05874], [281.140656, 0.088091], [282.113068, 0.275819], [282.121368, 0.095629], [282.148376, 0.036116], [284.128448, 0.051458], [292.095978, 0.044686], [292.133698, 0.063746], [294.148987, 0.212574], [294.157471, 0.057116], [295.120148, 0.034713], [295.156982, 0.093076], [296.129669, 0.08292], [296.164032, 0.484148], [296.175354, 0.114085], [304.132935, 0.048757], [305.165039, 0.034574], [306.148987, 0.102673], [307.144867, 0.043185], [308.126465, 0.043082], [309.159515, 0.249164], [309.170227, 0.066344], [310.14325, 0.105142], [312.157959, 0.067899], [322.143494, 0.107509], [323.175323, 0.393309], [323.186371, 0.070455], [326.174042, 0.04625], [336.160339, 0.045666], [339.170074, 0.045653], [340.152008, 0.054795], [354.170532, 0.473586], [354.184174, 0.096479], [383.196411, 0.036175]], "ms2_explained_intensity": 0.9969}, {"metadata": {"COMPOUND_NAME": "Dregamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C(C2C(OC)=O)CC3=C(C(CC2[C@H](CC)C1)=O)NC4=C3C=CC=C4", "INCHI": "InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474709", "EXTRACTSCAN": "150", "SCANS": "150", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "150", "FORMULA": "C21H26N2O3", "INCHIAUX": "FFVRRQMGGGTQRH-YWKPPDPDSA-N", "SELFIES": "[C][N][C][Branch1][Branch2][C][C][Branch1][Ring1][O][C][=O][C][C][=C][Branch1][P][C][Branch1][=N][C][C][Ring1][O][C@H1][Branch1][Ring1][C][C][C][Ring1][P][=O][N][C][=C][Ring1][=N][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-001l-0930000000-b032f9b7dca9c9d35963"}, "peaks": [[103.055084, 0.117903], [105.070122, 0.048223], [106.066849, 0.039724], [107.074142, 0.064216], [108.080948, 0.058653], [109.066978, 0.032316], [110.061195, 0.099596], [110.094017, 0.049513], [115.05513, 0.095528], [116.05455, 0.041287], [117.063324, 0.111088], [118.066185, 0.064359], [119.085426, 0.043652], [120.081879, 0.093153], [121.087082, 0.029089], [122.097282, 0.260432], [123.098824, 0.043135], [124.076324, 0.030787], [124.110336, 0.029353], [127.055077, 0.071591], [128.056778, 0.123765], [129.069641, 0.102394], [130.066483, 1.0], [131.070068, 0.123583], [132.078323, 0.025592], [136.077042, 0.064473], [138.055771, 0.02867], [138.092377, 0.590599], [139.055542, 0.065953], [139.095535, 0.059111], [140.055923, 0.028667], [140.107925, 0.137063], [141.068817, 0.024921], [142.067795, 0.02854], [143.074966, 0.057613], [144.04541, 0.043879], [144.080795, 0.135252], [145.072525, 0.034135], [148.078888, 0.031167], [150.092545, 0.109618], [152.066971, 0.096682], [153.069046, 0.048276], [154.066696, 0.243241], [155.072952, 0.077856], [156.081665, 0.117572], [157.086487, 0.02601], [158.063431, 0.046555], [164.107407, 0.061266], [165.074127, 0.166212], [166.070267, 0.211328], [166.086029, 0.029138], [167.074921, 0.487151], [168.082855, 0.237353], [168.098785, 0.103079], [169.087646, 0.048919], [172.078506, 0.058551], [178.08342, 0.137354], [179.080048, 0.073493], [180.084137, 0.440116], [180.099747, 0.155234], [181.088608, 0.110497], [181.09877, 0.033932], [182.098389, 0.07055], [182.116516, 0.161461], [183.075653, 0.044211], [183.096558, 0.024954], [184.078262, 0.091294], [190.069473, 0.024734], [191.075302, 0.190464], [192.08287, 0.2561], [193.090256, 0.476333], [194.080002, 0.090878], [194.093781, 0.171343], [195.097275, 0.032432], [196.080017, 0.146175], [197.085632, 0.026884], [204.083023, 0.366533], [205.089462, 0.238839], [206.097641, 0.21569], [207.102631, 0.093242], [208.096741, 0.047945], [208.111938, 0.147956], [209.098175, 0.028763], [210.095169, 0.062183], [216.082993, 0.035749], [217.090668, 0.152837], [218.097733, 0.177496], [219.104401, 0.119359], [220.097092, 0.256328], [221.10318, 0.092661], [222.122177, 0.091778], [226.088852, 0.039573], [230.098267, 0.056806], [231.104065, 0.045866], [232.107544, 0.057705], [233.093658, 0.063652], [234.106155, 0.037643], [234.128616, 0.112001], [235.103973, 0.031704], [235.120453, 0.034027], [236.084518, 0.028631], [236.140549, 0.029653], [237.084717, 0.033937], [238.120422, 0.059172], [244.113174, 0.051709], [245.117584, 0.028201], [246.098709, 0.028295], [246.125473, 0.025836], [247.106903, 0.056832], [248.110641, 0.107552], [249.115814, 0.042947], [250.124985, 0.144989], [251.12561, 0.042096], [252.105881, 0.145623], [253.11026, 0.027563], [262.124908, 0.128607], [263.129272, 0.031728], [264.140381, 0.072909], [275.120575, 0.037971], [280.137939, 0.024771], [281.167114, 0.089459], [290.120422, 0.035418], [292.135315, 0.025665], [305.167145, 0.024819]], "ms2_explained_intensity": 0.5401}, {"metadata": {"COMPOUND_NAME": "Eburnamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]1(C[C@H](O)N2C3=CC=CC=C43)CCCN5CCC4=C2[C@]15[H]", "INCHI": "InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474710", "EXTRACTSCAN": "151", "SCANS": "151", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "151", "FORMULA": "C19H24N2O", "INCHIAUX": "HONLKDDLTAZVQV-UHOSZYNNSA-N", "SELFIES": "[C][C][C@@][Branch1][#C][C][C@H1][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][C][Ring1][Branch2][=C][Ring1][#C][C@][Ring2][Ring1][Ring2][Ring1][=Branch1][H]", "SPLASH": "splash10-0a4i-0590000000-ba5fd06b30bafa290765"}, "peaks": [[103.054337, 0.033538], [105.069756, 0.031367], [107.085762, 0.035874], [110.095924, 0.051166], [111.08075, 0.028589], [112.111961, 0.058477], [115.053703, 0.025224], [117.069626, 0.054044], [118.065338, 0.031216], [127.054298, 0.054695], [129.069672, 0.030984], [130.065292, 0.091544], [131.07283, 0.033354], [132.080948, 0.027945], [143.073166, 0.110153], [144.080841, 0.366424], [144.088852, 0.064987], [154.065384, 0.031622], [156.080734, 0.053702], [158.097092, 0.027799], [167.073502, 0.058317], [168.081131, 0.077576], [170.097107, 0.043911], [180.080963, 0.268149], [180.090164, 0.047162], [181.08873, 0.161367], [181.09816, 0.025608], [182.096527, 0.078367], [191.07251, 0.028901], [192.081024, 0.111702], [193.088562, 0.387889], [193.097916, 0.081079], [194.096283, 0.308077], [194.105408, 0.049904], [195.104218, 0.168931], [195.113129, 0.03898], [196.112259, 0.04372], [204.080643, 0.079214], [205.088486, 0.084984], [206.096588, 1.0], [206.105438, 0.154853], [206.129272, 0.054011], [207.104279, 0.509314], [207.11319, 0.08439], [207.132263, 0.024741], [208.112274, 0.682319], [208.120972, 0.098887], [208.140549, 0.036128], [209.12854, 0.02705], [210.127655, 0.096763], [217.088608, 0.03134], [218.096451, 0.091565], [219.103745, 0.065405], [220.112228, 0.585928], [220.122025, 0.099161], [220.141113, 0.028547], [221.119995, 0.204833], [221.130066, 0.037095], [222.127701, 0.32557], [222.137115, 0.084609], [223.123749, 0.072018], [232.112213, 0.12463], [234.127914, 0.21431], [234.136658, 0.043599], [236.1436, 0.194264], [236.153168, 0.035911], [249.13829, 0.085713]], "ms2_explained_intensity": 0.8683}, {"metadata": {"COMPOUND_NAME": "Echitamidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "341.186000", "EXACTMASS": "340.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12C(C(OC)=O)=C3NC4=CC=CC=C4[C@]35[C@@H](N(C[C@@]2([H])[C@@H](O)C)CC5)C1", "INCHI": "InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474711", "EXTRACTSCAN": "152", "SCANS": "152", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "152", "FORMULA": "C20H24N2O3", "INCHIAUX": "DWLJVOJBWLYMJO-AXRAJECPSA-N", "SELFIES": "[H][C@@][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C@@H1][Branch2][Ring1][Branch1][N][Branch1][=C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][H][C@@H1][Branch1][C][O][C][C][C][Ring1][O][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-00di-0948000000-8c48e1ebda817374e15e"}, "peaks": [[139.054642, 0.028887], [154.065872, 0.041369], [166.066269, 0.074051], [167.073441, 0.190828], [168.080414, 0.217181], [169.083694, 0.046359], [179.073135, 0.026025], [180.081253, 0.152033], [181.083359, 0.082997], [182.092148, 0.056219], [183.092651, 0.098295], [184.098923, 0.068544], [191.07373, 0.043637], [192.08075, 0.072114], [193.086304, 0.061793], [194.092789, 0.08917], [195.09404, 0.068763], [196.100418, 0.139462], [197.104233, 0.030505], [204.081345, 0.032126], [205.084106, 0.030825], [206.089432, 0.073481], [207.092896, 0.148759], [208.096603, 0.098897], [209.099564, 0.042573], [220.095963, 0.036999], [221.10759, 0.046466], [222.107513, 0.029698], [223.122589, 0.083336], [224.126236, 0.026232], [235.094116, 0.032301], [236.09848, 0.02639], [251.118942, 0.113825], [252.124435, 0.030438], [323.176331, 1.0], [323.333008, 0.047807], [324.180145, 0.331823], [325.182129, 0.045384]], "ms2_explained_intensity": 0.8718}, {"metadata": {"COMPOUND_NAME": "Echitamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "385.212000", "EXACTMASS": "385.212", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@H]1C[C@H]2C(C=C)C[N@+]3(C)[C@]([C@@]4(C2(CO)C(OC)=O)CC3)1NC5=C4C=CC=C5", "INCHI": "InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,14,16,18,23,25-26H,1,9-13H2,2-3H3/q+1/t14?,16-,18-,20?,21-,22-,24+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474712", "EXTRACTSCAN": "153", "SCANS": "153", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "153", "FORMULA": "C22H29N2O4+", "INCHIAUX": "ZIFHIMARMSIXMN-DGCIPFFKSA-N", "SELFIES": "[O][C@H1][C][C@H1][C][Branch1][Ring1][C][=C][C][N@+1][Branch1][C][C][C@@][Branch2][Ring1][Branch1][C@@][Branch1][=C][C][Ring1][#Branch2][Branch1][Ring1][C][O][C][Branch1][Ring1][O][C][=O][C][C][Ring1][=N][Ring1][#Branch2][N][C][=C][Ring1][=N][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0159-0890000000-fb4c4c9182d41c4f1665"}, "peaks": [[103.051262, 0.042585], [105.066689, 0.055371], [106.064453, 0.026193], [108.077713, 0.043443], [109.063744, 0.043682], [110.093307, 0.101289], [111.09877, 0.038588], [115.051254, 0.080079], [116.052399, 0.027705], [117.058403, 0.055054], [118.06192, 0.027556], [120.077393, 0.026436], [121.083939, 0.030099], [122.092796, 0.041865], [127.050697, 0.03826], [128.053558, 0.071448], [129.065598, 0.09182], [130.062119, 0.373865], [131.067444, 0.0684], [132.076279, 0.03693], [134.092819, 0.090681], [136.108612, 0.098046], [139.051086, 0.119032], [140.050537, 0.04847], [141.062485, 0.025247], [142.062424, 0.046716], [143.069824, 0.071395], [144.077103, 0.202053], [145.079803, 0.034691], [146.09201, 0.029883], [148.108063, 0.04817], [151.051361, 0.026597], [152.058502, 0.073376], [153.063934, 0.044283], [154.062378, 0.144114], [155.06813, 0.062731], [156.077133, 0.162705], [157.081009, 0.040242], [158.058472, 0.057288], [165.066132, 0.073823], [166.062515, 0.449477], [167.069641, 0.753597], [168.076416, 0.449627], [169.079956, 0.095779], [170.060211, 0.061077], [172.076736, 0.026277], [178.067825, 0.075664], [179.071884, 0.105082], [180.077698, 1.0], [181.083328, 0.372712], [182.091934, 0.211616], [183.092636, 0.055732], [184.07843, 0.033214], [185.103378, 0.038193], [189.066483, 0.027225], [190.064713, 0.043754], [191.069794, 0.381475], [192.076767, 0.326039], [193.084808, 0.311854], [194.060364, 0.202805], [194.084152, 0.441041], [195.060287, 0.037321], [195.091782, 0.138671], [196.103317, 0.068046], [197.105164, 0.041544], [202.078369, 0.03541], [203.074142, 0.033423], [204.077744, 0.662001], [205.084763, 0.723028], [206.092255, 0.428807], [207.099045, 0.190359], [208.107086, 0.258151], [209.112137, 0.078998], [210.105972, 0.034975], [214.08374, 0.029849], [216.078064, 0.145034], [217.085526, 0.921417], [218.091171, 0.425972], [219.098236, 0.150337], [220.108261, 0.770312], [221.111572, 0.234448], [222.105423, 0.250597], [223.108887, 0.039717], [224.105652, 0.037834], [226.084122, 0.055235], [230.09285, 0.110339], [231.100342, 0.131225], [232.108643, 0.539073], [233.110245, 0.171448], [234.107224, 0.034544], [234.120575, 0.053206], [235.103516, 0.029932], [236.108612, 0.0942], [238.087433, 0.09395], [239.090637, 0.024712], [241.087433, 0.03994], [242.092636, 0.047285], [243.100037, 0.054908], [244.105881, 0.034859], [246.121902, 0.087048], [247.126266, 0.025418], [248.105453, 0.245374], [249.110672, 0.069902], [250.119598, 0.240344], [251.123123, 0.059325], [252.128387, 0.035195], [254.114746, 0.038007], [256.110077, 0.040173], [258.124359, 0.07674], [259.12558, 0.034359], [260.104889, 0.12747], [261.112152, 0.040079], [264.136261, 0.028141], [266.11496, 0.113479], [267.117615, 0.031502], [268.129242, 0.099399], [269.132904, 0.027883], [274.1203, 0.036979], [278.115723, 0.069602], [279.121399, 0.024698], [280.13031, 0.129366], [281.13327, 0.03399], [292.13028, 0.072574], [307.175964, 0.027294], [310.141113, 0.188274], [311.144653, 0.056411], [349.187836, 0.02655], [367.198364, 0.046543], [385.210358, 0.400009], [386.213593, 0.14765], [387.215729, 0.026479]]}, {"metadata": {"COMPOUND_NAME": "Ellipticine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "247.124000", "EXACTMASS": "246.116", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC1=C2C=CN=CC2=C(C)C3=C1NC4=CC=CC=C43", "INCHI": "InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474713", "EXTRACTSCAN": "154", "SCANS": "154", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "154", "FORMULA": "C17H14N2", "INCHIAUX": "CTSPAMFJBXKSOY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "SPLASH": "splash10-001i-0090000000-9a21cd3c4cd89caca308"}, "peaks": [[203.072739, 0.02922], [204.080643, 0.286063], [204.090195, 0.040457], [229.07579, 0.029306], [230.083679, 0.044228], [231.091721, 1.0], [231.100784, 0.109611], [231.126862, 0.040454], [245.107162, 0.110402], [245.117188, 0.029227]], "ms2_explained_intensity": 0.8722}, {"metadata": {"COMPOUND_NAME": "3-epiantirhine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OC[C@H](C=C)[C@]1([H])C[C@@]2([H])N(CC1)CCC3=C2NC4=CC=CC=C43", "INCHI": "InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474714", "EXTRACTSCAN": "155", "SCANS": "155", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "155", "FORMULA": "C19H24N2O", "INCHIAUX": "RYMNVEAAYOFGCI-SUNYJGFJSA-N", "SELFIES": "[O][C][C@H1][Branch1][Ring1][C][=C][C@][Branch1][C][H][C][C@@][Branch1][C][H][N][Branch1][Branch1][C][C][Ring1][Branch2][C][C][C][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]", "SPLASH": "splash10-0006-0900000000-1ff5876b742e7cb67e01"}, "peaks": [[102.045029, 0.026773], [103.053276, 0.027111], [115.052948, 0.207378], [115.058929, 0.054908], [115.062363, 0.038397], [116.049149, 0.032487], [117.057137, 0.086348], [117.069176, 0.248008], [117.077408, 0.059629], [117.085098, 0.027332], [118.064644, 0.054567], [120.081543, 0.039029], [127.054161, 0.178948], [127.063629, 0.039504], [128.049118, 0.045578], [128.061813, 0.028989], [130.065277, 0.076732], [131.072189, 0.026038], [143.072525, 0.412764], [143.081863, 0.08954], [143.089447, 0.032879], [143.097412, 0.025882], [144.080933, 1.0], [144.086502, 0.228501], [144.10051, 0.045038], [144.109436, 0.04683], [154.062805, 0.025755], [155.073395, 0.024973], [156.081085, 0.044189], [158.098129, 0.029385], [167.072205, 0.054139], [168.080627, 0.054193], [180.081421, 0.054217], [181.086655, 0.043066], [182.086273, 0.028293], [182.095566, 0.030489], [193.087006, 0.03355], [194.094879, 0.044933], [194.099258, 0.042414], [206.096252, 0.032976], [969.655212, 0.026453], [1156.568726, 0.029037], [1229.577759, 0.025932], [1692.468506, 0.029172], [2398.030762, 0.042026], [2639.779297, 0.037014], [2926.667725, 0.030698]], "ms2_explained_intensity": 0.6672}, {"metadata": {"COMPOUND_NAME": "Epicatechocorynantheidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "655.275000", "EXACTMASS": "654.258", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@H]1[C@@]([C@]2([H])OC3=C1C4=C(C[C@@H](O)[C@@H](C5=CC(O)=C(O)C=C5)O4)C(O)=C3)([H])[C@@H](/C(C(OC)=O)=C\\OC)C[C@@](N2CC6)([H])C7=C6C8=CC=CC=C8N7", "INCHI": "InChI=1S/C37H38N2O9/c1-17-31-21(23(16-45-2)37(44)46-3)13-25-33-20(19-6-4-5-7-24(19)38-33)10-11-39(25)36(31)47-30-15-27(41)22-14-29(43)34(48-35(22)32(17)30)18-8-9-26(40)28(42)12-18/h4-9,12,15-17,21,25,29,31,34,36,38,40-43H,10-11,13-14H2,1-3H3/b23-16+/t17-,21-,25+,29-,31+,34-,36+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474715", "EXTRACTSCAN": "156", "SCANS": "156", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "156", "FORMULA": "C37H38N2O9", "INCHIAUX": "DMTIGERKTROHBA-QDJISBFISA-N", "SELFIES": "[C][C@@H1][C@@][Branch2][Ring2][S][C@][Branch1][C][H][O][C][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Branch1][C][H][C@@H1][Branch1][=N][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C][C][C@@][Branch1][#Branch1][N][Ring2][Ring2][Ring2][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-014r-0975103000-3ccf8c2ce3c1d7891150"}, "peaks": [[123.04406, 0.383968], [138.055389, 0.129387], [144.080566, 0.675655], [147.044464, 0.157562], [165.054596, 0.993936], [170.09552, 0.30841], [171.091736, 0.231983], [197.106369, 0.271381], [223.121933, 0.089682], [225.054626, 0.780345], [226.066513, 0.099069], [227.069748, 0.072101], [253.0495, 0.782737], [257.080505, 0.211749], [273.075928, 0.071965], [285.075134, 0.602529], [317.101807, 0.885149], [339.170441, 0.981107], [365.185333, 0.172527], [437.122528, 0.113133], [469.148834, 0.474483], [655.26532, 1.0], [656.266907, 0.103366]], "ms2_explained_intensity": 0.885}, {"metadata": {"COMPOUND_NAME": "Epicatechocorynantheine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "657.276000", "EXACTMASS": "656.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CO/C=C([C@@H](C[C@]12[H])[C@H]([C@@H](N1CCC3=C2NC4=CC=CC=C34)C(C(O[C@@H]5C(C=C6)=CC(O)=C6O)=C(C(O)=C7)C[C@H]5O)=C7O)CC)/C(OC)=O", "INCHI": "InChI=1S/C37H40N2O9/c1-4-19-22(24(17-46-2)37(45)47-3)14-26-33-21(20-7-5-6-8-25(20)38-33)11-12-39(26)34(19)32-30(43)16-28(41)23-15-31(44)35(48-36(23)32)18-9-10-27(40)29(42)13-18/h5-10,13,16-17,19,22,26,31,34-35,38,40-44H,4,11-12,14-15H2,1-3H3/b24-17+/t19-,22+,26+,31-,34-,35-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474716", "EXTRACTSCAN": "157", "SCANS": "157", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "157", "FORMULA": "C37H40N2O9", "INCHIAUX": "QMUSFULTCSAQJC-PVMCJLLXSA-N", "SELFIES": "[C][O][/C][=C][Branch2][=Branch1][=N][C@@H1][Branch1][Ring2][C][C@][H][C@H1][Branch2][Branch1][P][C@@H1][Branch2][Ring1][Branch1][N][Ring1][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch2][Ring1][P][C][Branch1][P][O][C@@H1][C][Branch1][Ring1][C][=C][=C][C][Branch1][C][O][=C][Ring1][Branch1][O][=C][Branch1][=Branch1][C][Branch1][C][O][=C][C][C@H1][Ring1][#C][O][=C][Ring1][Branch1][O][C][C][/C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-0zfr-0901002000-3b0e48eae1c03a41b0c8"}, "peaks": [[123.043785, 0.189674], [139.037964, 0.108431], [144.079544, 0.110699], [147.043533, 0.094646], [151.038391, 1.0], [171.090881, 0.313398], [185.10611, 0.233894], [303.084503, 0.447396], [505.229156, 0.102023], [657.276001, 0.633925]], "ms2_explained_intensity": 0.804}, {"metadata": {"COMPOUND_NAME": "Epicatechocorynantheine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "657.275000", "EXACTMASS": "656.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@H]([C@@H]1C2=C(O)C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C=C3)O4)=C4C=C2O)[C@@H](/C(C(OC)=O)=C\\OC)C[C@@](N1CC5)([H])C6=C5C7=CC=CC=C7N6", "INCHI": "InChI=1S/C37H40N2O9/c1-4-19-22(24(17-46-2)37(45)47-3)14-26-33-21(20-7-5-6-8-25(20)38-33)11-12-39(26)34(19)32-29(42)16-31-23(35(32)44)15-30(43)36(48-31)18-9-10-27(40)28(41)13-18/h5-10,13,16-17,19,22,26,30,34,36,38,40-44H,4,11-12,14-15H2,1-3H3/b24-17+/t19-,22+,26+,30-,34-,36-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474717", "EXTRACTSCAN": "158", "SCANS": "158", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "158", "FORMULA": "C37H40N2O9", "INCHIAUX": "MJBJTAXIOVJSHM-KXEIHJRRSA-N", "SELFIES": "[C][C][C@@H1][Branch2][Ring2][O][C@@H1][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Ring1][C][C][=C][Ring2][Ring1][Ring2][O][C@@H1][Branch1][=N][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C][C][C@@][Branch1][#Branch1][N][Ring2][Ring2][C][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0zfr-0902003000-58cb67683046120bcf80"}, "peaks": [[123.044006, 0.478455], [139.03891, 0.237472], [144.079865, 0.135847], [147.043793, 0.235395], [151.038727, 1.0], [163.03952, 0.095277], [165.054855, 0.142362], [171.091156, 0.442579], [181.049454, 0.116969], [185.106689, 0.315676], [193.051254, 0.082318], [303.085785, 0.893473], [505.231537, 0.180894], [639.266357, 0.076904], [657.277954, 0.934671], [658.282043, 0.098637]], "ms2_explained_intensity": 0.811}, {"metadata": {"COMPOUND_NAME": "Epivoacorine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "721.394000", "EXACTMASS": "720.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C\\1/CN([C@@H]2CC3=C([C@H](C[C@@H]1C2C(=O)OC)C4=C(C=C5C6=C([C@@]7(C[C@@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@@H](C)O)C(=O)OC)NC5=C4)OC)NC9=CC=CC=C39)C", "INCHI": "InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7-/t22-,23+,27-,28+,31-,35-,37?,40+,43-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474718", "EXTRACTSCAN": "159", "SCANS": "159", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "159", "FORMULA": "C43H52N4O6", "INCHIAUX": "UIEKMUULTFWIHX-JXLNMTOASA-N", "SELFIES": "[C][/C][=C][/C][N][Branch2][#Branch1][=N][C@@H1][C][C][=C][Branch2][=Branch1][#Branch2][C@H1][Branch1][=C][C][C@@H1][\\-Ring1][#Branch2][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch2][Branch1][Ring1][C][=C][C][=C][Branch2][Ring2][Ring1][C@@][Branch2][Ring1][=Branch2][C][C@@H1][C][C@@H1][Branch1][=C][C@@H1][Ring1][=Branch1][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][N][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][C][N][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][O][C][N][C][=C][C][=C][C][=C][Ring2][Ring2][=N][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-0625003900-1976fd54e15eb53facbb"}, "peaks": [[122.096596, 0.22172], [122.104683, 0.037895], [130.06546, 0.070119], [134.096588, 0.029546], [135.105042, 0.027877], [136.112274, 0.299639], [136.119614, 0.05484], [148.111771, 0.042276], [156.080765, 0.068613], [180.102005, 0.44322], [180.110199, 0.057551], [182.117493, 0.136572], [194.059357, 0.046429], [206.11705, 0.03048], [220.111893, 0.052658], [221.119644, 0.031216], [225.138351, 0.043], [246.127213, 0.045447], [248.107727, 0.086101], [274.123016, 0.031627], [277.170074, 0.085315], [279.149902, 0.056024], [280.133423, 0.111421], [305.165802, 0.072565], [306.147888, 0.041283], [309.160278, 0.042597], [311.175598, 0.236806], [311.188385, 0.043601], [319.180206, 0.083187], [337.190857, 0.077875], [347.175385, 0.044498], [367.201538, 0.235792], [367.213928, 0.045626], [379.202484, 0.182963], [379.214722, 0.031111], [385.210083, 0.026968], [392.210541, 0.040136], [393.217224, 0.104609], [457.250122, 0.031945], [508.260498, 0.038662], [612.319031, 0.071672], [640.317322, 0.054806], [643.365906, 0.088366], [671.358948, 0.223094], [671.376404, 0.05241], [672.34314, 0.339298], [703.385254, 0.927114], [703.44873, 0.045852], [721.396179, 1.0], [721.412903, 0.270924], [721.452393, 0.054275]], "ms2_explained_intensity": 0.7788}, {"metadata": {"COMPOUND_NAME": "Eripine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "413.207000", "EXACTMASS": "412.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C(OC)=O)\\[C@@H]1C[C@H]2[C@@]34[C@@](CCN3C)(C5=CC=CC=C5N4C)[C@]1(CO)C(O2)=O", "INCHI": "InChI=1S/C23H28N2O5/c1-5-14(19(27)29-4)16-12-18-23-22(10-11-24(23)2,21(16,13-26)20(28)30-18)15-8-6-7-9-17(15)25(23)3/h5-9,16,18,26H,10-13H2,1-4H3/b14-5+/t16-,18-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474719", "EXTRACTSCAN": "160", "SCANS": "160", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "160", "FORMULA": "C23H28N2O5", "INCHIAUX": "RTZJWDMYRLLWLR-DKTSJKLRSA-N", "SELFIES": "[C][/C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][\\C@@H1][C][C@H1][C@@][C@@][Branch1][#Branch1][C][C][N][Ring1][Branch1][C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C@][Ring2][Ring1][C][Branch1][Ring1][C][O][C][Branch1][Branch1][O][Ring2][Ring1][Ring2][=O]", "SPLASH": "splash10-0089-0790000000-ae6db993ca60f9772ce4"}, "peaks": [[103.054253, 0.103265], [105.070152, 0.028291], [107.049118, 0.07091], [109.028641, 0.0628], [119.04911, 0.061108], [121.065002, 0.429347], [121.072258, 0.048291], [123.043976, 0.167976], [123.051559, 0.029926], [131.049774, 0.028204], [131.072937, 0.064897], [132.080917, 0.041765], [133.06485, 0.029802], [135.04393, 0.102065], [144.080963, 0.377335], [144.08873, 0.055029], [147.044342, 0.040772], [149.059509, 0.097007], [156.080582, 0.055865], [157.088577, 0.034455], [158.09642, 0.090787], [167.073212, 0.09066], [168.081192, 0.050563], [169.088837, 0.053686], [170.096619, 0.079424], [171.091614, 0.044825], [171.103424, 0.027903], [172.099747, 0.103499], [177.055267, 0.042429], [180.08049, 0.048727], [181.088669, 0.247776], [181.096863, 0.033697], [182.096375, 0.259267], [182.106018, 0.097647], [184.076004, 0.044761], [186.114853, 0.052286], [194.096405, 0.180614], [194.10463, 0.029132], [196.112167, 0.135065], [197.107574, 0.232686], [197.11647, 0.050394], [198.091171, 0.024932], [199.123322, 0.086531], [204.08107, 0.06052], [205.088425, 0.129907], [205.097549, 0.025058], [206.096054, 0.079554], [207.104309, 0.103831], [208.111954, 0.143575], [208.121552, 0.039203], [209.082794, 0.037211], [210.091522, 0.046752], [211.123337, 0.075923], [217.088547, 0.306386], [217.098434, 0.056028], [218.096252, 0.25555], [218.106079, 0.042349], [219.10437, 0.217255], [219.115128, 0.03057], [220.111877, 0.228053], [220.122238, 0.040813], [221.083786, 0.02628], [222.091583, 0.024654], [222.127899, 0.232354], [222.138275, 0.034136], [224.107422, 0.091153], [231.103928, 0.115948], [232.112076, 1.0], [232.14653, 0.088005], [233.12825, 0.033758], [234.091568, 0.109496], [234.127716, 0.169912], [235.099289, 0.103539], [236.1064, 0.073814], [238.086304, 0.053789], [243.104523, 0.024912], [244.111618, 0.036227], [245.120117, 0.030077], [246.090698, 0.029158], [246.127869, 0.031707], [248.106995, 0.030964], [248.143188, 0.087309], [249.114243, 0.035417], [250.122772, 0.140652], [252.101669, 0.055882], [258.127808, 0.069608], [260.106812, 0.159525], [262.122925, 0.043925], [276.138245, 0.075279], [278.117401, 0.134239], [288.1026, 0.030788], [292.133179, 0.087551]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Ervafoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "645.344000", "EXACTMASS": "644.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12[C@@]34CC(C(OC)=O)=C([C@@]51CC[N@@]3[C@]6([H])[C@@](CC)(O[C@@]78[C@]9(C(C=CC=C%10)=C%10N82)[C@]%11([H])[C@@](CC)([C@H]%12[C@H](O%12)CN%11CC9)C[C@@]67[H])C4)NC%13=C5C=CC=C%13", "INCHI": "InChI=1S/C40H44N4O4/c1-4-35-19-25-30-37(5-2)21-36-18-22(32(45)46-3)29-38(14-17-43(30)36,23-10-6-8-12-26(23)41-29)34(36)44-27-13-9-7-11-24(27)39(40(25,44)48-37)15-16-42(33(35)39)20-28-31(35)47-28/h6-13,25,28,30-31,33-34,41H,4-5,14-21H2,1-3H3/t25-,28+,30-,31+,33-,34+,35+,36-,37-,38+,39+,40+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474720", "EXTRACTSCAN": "161", "SCANS": "161", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "161", "FORMULA": "C40H44N4O4", "INCHIAUX": "FQDMJZBDZWLYDU-HSMQPDKSSA-N", "SELFIES": "[H][C@@][C@@][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Branch2][#Branch1][C][C@][Ring1][#Branch2][C][C][N@@][Ring1][N][C@][Branch1][C][H][C@@][Branch1][Ring1][C][C][Branch2][Branch1][#Branch2][O][C@][C@][Branch1][P][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][Ring2][Ring1][N][C@][Branch1][C][H][C@@][Branch1][Ring1][C][C][Branch1][P][C@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][C][N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][C@@][Ring2][Ring1][=N][Ring2][Ring1][#Branch1][H][C][Ring2][Ring2][O][N][C][=C][Ring2][Ring2][=Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0le9-0970000000-fffb51e1a63ec8db3cf6"}, "peaks": [[106.064934, 0.067117], [108.081284, 0.180394], [109.064255, 0.137857], [109.086555, 0.055936], [110.09745, 0.048305], [112.075401, 0.041932], [115.051453, 0.0776], [117.069389, 0.033415], [118.064484, 0.045594], [121.089706, 0.033842], [122.096489, 0.091376], [124.073517, 0.099788], [124.108482, 0.040183], [127.05394, 0.215891], [128.0522, 0.046627], [128.061203, 0.05135], [129.070328, 0.034832], [130.064957, 0.260114], [132.079849, 0.052826], [134.09346, 0.080878], [136.106842, 0.02725], [138.091858, 0.183923], [140.108154, 0.042536], [141.06662, 0.03672], [142.063934, 0.064206], [143.07312, 0.043124], [144.081802, 0.19326], [146.095291, 0.064102], [148.109863, 0.035556], [150.088058, 0.03088], [152.05957, 0.042818], [152.105072, 0.02795], [153.056381, 0.033555], [154.064362, 1.0], [155.065521, 0.024974], [155.072128, 0.080713], [156.080215, 0.100931], [157.081711, 0.024544], [158.088577, 0.03202], [158.096008, 0.030151], [166.061935, 0.108405], [167.072845, 0.416853], [168.08139, 0.491839], [169.079742, 0.144439], [170.055313, 0.044167], [170.096207, 0.136208], [171.1129, 0.033612], [172.074463, 0.085462], [172.111557, 0.04747], [178.063538, 0.075273], [179.069687, 0.070365], [180.079193, 0.458655], [181.080261, 0.082718], [181.089417, 0.081865], [182.060379, 0.183389], [182.079605, 0.062745], [182.093491, 0.205248], [183.091568, 0.069517], [184.075424, 0.029212], [184.111588, 0.055659], [186.095734, 0.031096], [190.066666, 0.027466], [191.071152, 0.061941], [192.078018, 0.067935], [193.083908, 0.146324], [194.095749, 0.151327], [195.09346, 0.133843], [196.076721, 0.111122], [197.104523, 0.057673], [204.075195, 0.121157], [205.073486, 0.050602], [205.084, 0.106046], [206.092834, 0.428092], [207.093689, 0.260129], [208.103607, 0.180074], [208.112045, 0.046115], [209.106186, 0.151447], [210.113373, 0.063296], [210.124588, 0.033249], [211.08255, 0.043021], [214.086731, 0.185694], [217.084641, 0.097948], [218.091248, 0.10173], [219.092133, 0.266959], [220.100525, 0.099148], [221.106232, 0.088527], [221.114899, 0.057304], [222.114105, 0.076815], [222.127655, 0.046474], [223.121796, 0.073291], [224.143478, 0.033601], [231.092911, 0.137931], [232.103653, 0.167191], [233.096481, 0.085341], [233.110336, 0.093222], [234.102448, 0.097287], [234.118362, 0.049782], [235.086151, 0.066648], [235.120911, 0.123824], [235.132767, 0.026862], [236.092438, 0.039841], [236.136948, 0.078238], [237.102982, 0.046212], [241.136856, 0.024787], [243.098267, 0.068986], [244.102905, 0.068934], [244.114471, 0.032698], [245.106125, 0.195548], [246.116959, 0.116833], [247.106033, 0.025247], [247.121887, 0.116033], [248.129272, 0.082702], [249.101166, 0.065207], [249.124084, 0.030337], [250.112167, 0.030349], [251.110352, 0.048931], [255.097778, 0.035799], [256.111694, 0.044337], [257.109253, 0.106396], [258.109772, 0.046257], [258.128387, 0.032527], [259.123962, 0.132495], [260.129883, 0.04848], [261.13324, 0.127199], [262.107483, 0.106321], [263.116058, 0.043673], [263.149658, 0.043694], [264.109955, 0.03645], [265.132629, 0.049234], [271.124878, 0.096186], [272.097656, 0.043353], [272.13205, 0.032646], [273.136505, 0.176829], [274.113037, 0.029449], [274.140198, 0.05457], [275.112823, 0.041428], [275.156006, 0.056817], [276.152618, 0.040264], [277.136902, 0.032591], [283.134186, 0.058925], [284.132507, 0.036016], [285.093689, 0.029259], [285.134216, 0.052184], [286.129944, 0.03605], [287.114258, 0.052757], [287.156372, 0.035025], [289.130402, 0.040023], [291.148804, 0.051735], [292.160767, 0.041455], [293.171021, 0.031276], [297.148102, 0.027081], [298.146301, 0.028533], [299.151489, 0.039773], [301.132782, 0.084992], [304.093231, 0.028578], [307.182098, 0.025998], [311.148987, 0.02582], [315.147217, 0.0276], [315.202118, 0.025325], [317.124725, 0.032225], [319.144775, 0.094107], [320.123444, 0.025152], [321.130493, 0.026091], [323.151398, 0.029479], [329.161804, 0.031892], [329.196716, 0.025934], [356.130707, 0.030628], [357.132721, 0.024738], [360.139679, 0.069192], [383.142303, 0.044443], [412.185425, 0.032328], [414.185028, 0.025749], [416.222534, 0.027097], [422.164459, 0.035209], [585.309937, 0.026797], [613.313721, 0.162974]], "ms2_explained_intensity": 0.8991}, {"metadata": {"COMPOUND_NAME": "Ervatamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN(C1)C[C@@H](CC)[C@]([C@]1(C(OC)=O)C2)([H])CC(C3=C2C4=CC=CC=C4N3)=O", "INCHI": "InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474721", "EXTRACTSCAN": "162", "SCANS": "162", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "162", "FORMULA": "C21H26N2O3", "INCHIAUX": "METLQVFFFUYXNT-QTPGKHNVSA-N", "SELFIES": "[C][N][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][C][C@][Branch1][=N][C@][Ring1][#Branch1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C][C][Branch1][S][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][=O]", "SPLASH": "splash10-0089-0900000000-47ad784d5f50835d2d9d"}, "peaks": [[103.060143, 0.085045], [107.080521, 0.075093], [108.086494, 0.048752], [109.094048, 0.026783], [110.066383, 0.029576], [122.102852, 0.326756], [124.118538, 0.276837], [128.062866, 0.055746], [129.076019, 0.058575], [130.071762, 1.0], [130.173386, 0.038151], [136.118057, 0.036431], [138.061874, 0.030185], [138.097244, 0.024943], [140.113922, 0.23564], [144.087265, 0.094691], [150.098801, 0.050043], [152.113403, 0.034787], [154.072617, 0.045327], [156.087814, 0.113775], [158.067505, 0.065803], [164.114151, 0.026134], [167.080658, 0.140739], [168.092148, 0.091931], [168.108734, 0.139411], [172.083038, 0.072915], [178.130249, 0.026921], [180.090988, 0.06139], [182.108566, 0.031193], [182.124512, 0.101366], [194.103073, 0.027481], [196.084793, 0.067031], [198.156174, 0.027721], [210.102051, 0.054786], [224.079849, 0.026475], [253.178726, 0.059661], [279.16391, 0.075369], [281.17395, 0.033827], [295.190247, 0.078338], [323.185394, 0.056424], [355.212189, 0.12516]], "ms2_explained_intensity": 0.2946}, {"metadata": {"COMPOUND_NAME": "Ervitsine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "293.165000", "EXACTMASS": "292.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@](C2=C)([H])C3=C(C(CC2/C(C1)=C\\C)=O)NC4=CC=CC=C34", "INCHI": "InChI=1S/C19H20N2O/c1-4-12-10-21(3)19-11(2)14(12)9-16(22)18-17(19)13-7-5-6-8-15(13)20-18/h4-8,14,19-20H,2,9-10H2,1,3H3/b12-4-/t14-,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474722", "EXTRACTSCAN": "163", "SCANS": "163", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "163", "FORMULA": "C19H20N2O", "INCHIAUX": "IIVNFAVESMLIIL-IULYYSJBSA-N", "SELFIES": "[C][N][C@@][Branch1][Ring1][C][=C][Branch1][C][H][C][=C][Branch1][P][C][Branch1][=N][C][C][Ring1][Branch2][/C][Branch1][Ring2][C][Ring1][N][=C][\\C][=O][N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1]", "SPLASH": "splash10-014i-0960000000-46d4febec0f176359249"}, "peaks": [[103.054268, 0.100403], [115.053947, 0.112019], [116.055222, 0.0359], [117.058571, 0.092753], [118.064743, 0.028654], [122.096237, 0.024753], [127.053841, 0.075027], [128.056244, 0.111587], [129.067017, 0.063314], [130.065216, 0.497455], [131.068512, 0.077027], [138.091171, 0.051759], [139.054062, 0.084694], [140.056427, 0.074495], [141.063187, 0.028723], [143.072693, 0.025491], [144.078979, 0.04876], [151.054123, 0.039974], [152.061401, 0.076437], [153.066742, 0.039839], [154.065948, 0.084749], [155.073715, 0.033629], [156.080276, 0.047468], [164.060211, 0.02907], [165.069382, 0.09553], [166.066269, 0.187406], [167.073166, 1.0], [168.077499, 0.24643], [169.082352, 0.030202], [172.075684, 0.198619], [173.07901, 0.037854], [176.061432, 0.043515], [177.065094, 0.052486], [178.071976, 0.064761], [179.076492, 0.05176], [180.080765, 0.251354], [181.086456, 0.113876], [182.095688, 0.123559], [183.095825, 0.027423], [189.069199, 0.036596], [190.067551, 0.063327], [191.073624, 0.139326], [192.080124, 0.110982], [193.087662, 0.071246], [194.095428, 0.069772], [202.073807, 0.032018], [203.074219, 0.06946], [204.080933, 0.509476], [205.086563, 0.280924], [206.094025, 0.160001], [207.101471, 0.08008], [208.104843, 0.026971], [210.091721, 0.742793], [211.094925, 0.173566], [216.080856, 0.100546], [217.08847, 0.304406], [218.095062, 0.241354], [219.101715, 0.167238], [220.10965, 0.173898], [221.111404, 0.065513], [222.124649, 0.047832], [228.080627, 0.026514], [230.095352, 0.030586], [232.101151, 0.02878], [233.086853, 0.073751], [234.123886, 0.082203], [235.123489, 0.037276], [241.088516, 0.027472], [242.095123, 0.033111], [243.102188, 0.033831], [244.110733, 0.03962], [247.100418, 0.049226]], "ms2_explained_intensity": 0.7221}, {"metadata": {"COMPOUND_NAME": "Flavopereirine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "247.123000", "EXACTMASS": "246.116", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CCc1ccc2c3[n-]c4ccccc4c3cc[n+]2c1", "INCHI": "InChI=1S/C17H14N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-11H,2H2,1H3", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474723", "EXTRACTSCAN": "164", "SCANS": "164", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "164", "FORMULA": "C17H14N2", "INCHIAUX": "BAALMEGRQMMBJQ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][=C][C][=C][C][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][N+1][Ring1][=N][=C][Ring1][P]", "SPLASH": "splash10-001i-0090000000-44f365ffa153d136f21f"}, "peaks": [[101.038834, 3420.218994], [102.046478, 2073.658936], [115.054001, 7218.813965], [127.054428, 2231.408936], [128.049454, 27820.130859], [128.057312, 4352.594238], [129.057343, 5461.868164], [130.064636, 2626.24707], [140.049576, 7930.89502], [141.057373, 2359.694092], [151.054184, 6481.162109], [152.062042, 5764.745117], [153.044601, 3710.113037], [154.064896, 5494.766113], [155.060181, 9187.702148], [166.065262, 5799.192871], [167.060623, 5827.583008], [167.072098, 2438.416016], [168.068039, 22328.849609], [168.077271, 3460.012939], [176.04953, 2173.871094], [176.062057, 8261.936523], [177.057526, 2978.599121], [177.069794, 13398.519531], [177.0784, 2272.086914], [178.06485, 9049.797852], [179.072815, 7826.555176], [180.08107, 2535.714111], [181.075806, 7330.477051], [182.08371, 22187.289062], [182.093048, 3165.653076], [190.065079, 10578.169922], [191.072632, 10143.860352], [192.067795, 10872.709961], [192.078598, 2222.162109], [193.07608, 96081.40625], [193.085327, 13645.969727], [193.104034, 3424.988037], [202.064957, 5111.684082], [203.059601, 3718.558105], [203.072845, 36007.019531], [203.082382, 5196.185059], [204.080795, 271698.40625], [204.089981, 34222.140625], [204.109528, 2824.141113], [204.114059, 9313.336914], [205.076004, 116519.5], [205.087082, 31048.980469], [205.109299, 5365.728027], [206.083771, 169533.203125], [206.094437, 29421.529297], [206.116714, 6823.891113], [214.064743, 2172.772949], [216.068192, 18675.439453], [216.078857, 4302.602051], [217.075897, 41507.128906], [217.086319, 6174.85498], [219.091202, 2330.346924], [229.076126, 84758.023438], [229.086151, 13046.629883], [229.110352, 2215.433105], [230.084015, 616029.8125], [230.09407, 51441.441406], [230.104263, 27884.519531], [230.114548, 8184.112793], [230.119278, 23680.419922], [231.09201, 1832528.0], [231.101807, 30401.880859], [231.113571, 18232.5], [231.126907, 87498.671875], [232.109222, 44043.050781], [232.134766, 15109.620117], [245.107407, 15627.5], [245.118484, 2238.165039], [247.123535, 6735.40918]], "ms2_explained_intensity": 0.8929}, {"metadata": {"COMPOUND_NAME": "C-fluorocurarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "307.181000", "EXACTMASS": "307.181", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C([H])C1=C2NC3=CC=CC=C3[C@]24[C@@H]5C[C@H]1/C(C[N@+]5(C)CC4)=C\\C", "INCHI": "InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3-/t14-,18-,20+,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474724", "EXTRACTSCAN": "165", "SCANS": "165", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "165", "FORMULA": "C20H23N2O+", "INCHIAUX": "ZEMNDQUOMWGCAZ-MZFNONIYSA-O", "SELFIES": "[O][=C][Branch1][C][H][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C@@H1][C][C@H1][Ring1][=N][/C][Branch1][N][C][N@+1][Ring1][=Branch1][Branch1][C][C][C][C][Ring1][#Branch2][=C][\\C]", "SPLASH": "splash10-0159-0950000000-adffd54c5ddf97963f1f"}, "peaks": [[103.054039, 0.031396], [105.069885, 0.085305], [106.064995, 0.034595], [108.080734, 0.030034], [115.054329, 0.070114], [117.057068, 0.057657], [117.069992, 0.032267], [118.065155, 0.040272], [122.096207, 0.029569], [127.054001, 0.028068], [128.04953, 0.034331], [128.061966, 0.050445], [129.069824, 0.114523], [130.065079, 0.325373], [130.072723, 0.039663], [132.080856, 0.033203], [142.065048, 0.041122], [143.0728, 0.096353], [144.080612, 0.171149], [144.088821, 0.025617], [152.061874, 0.061434], [154.065002, 0.182071], [154.073639, 0.024717], [155.073029, 0.087953], [156.080719, 0.125047], [158.096069, 0.044762], [165.069565, 0.039194], [166.06517, 0.073709], [167.072906, 0.949229], [167.081894, 0.115401], [167.102676, 0.034754], [168.080841, 0.883047], [168.089417, 0.119522], [168.107285, 0.032908], [170.059677, 0.038906], [170.096252, 0.05187], [178.078064, 0.027882], [179.073441, 0.044775], [179.084381, 0.028821], [180.080795, 1.0], [180.090164, 0.128565], [180.108124, 0.032949], [181.088608, 0.225043], [181.097717, 0.040308], [182.096298, 0.10649], [183.067795, 0.151473], [183.091599, 0.304221], [183.10051, 0.057133], [191.072968, 0.173836], [191.082779, 0.029038], [192.080643, 0.224597], [192.090118, 0.041476], [193.088562, 0.376329], [193.09787, 0.055491], [194.096268, 0.524907], [194.105392, 0.126949], [196.075363, 0.061163], [197.1073, 0.053538], [204.08078, 0.397976], [204.091034, 0.063109], [205.08873, 0.425212], [205.098587, 0.063835], [206.096405, 0.580188], [206.105988, 0.079437], [207.104034, 0.268383], [207.113556, 0.045214], [208.075516, 0.052443], [208.112061, 0.162577], [208.120911, 0.036985], [209.107132, 0.058689], [216.080627, 0.046596], [217.088348, 0.287603], [217.097778, 0.041941], [218.096573, 0.444426], [218.106339, 0.049546], [219.10379, 0.094694], [220.075821, 0.10876], [220.111816, 0.216233], [220.122406, 0.03797], [221.08316, 0.050691], [221.107376, 0.110914], [221.119263, 0.126322], [222.09111, 0.053448], [222.127319, 0.101303], [230.096313, 0.118432], [231.103973, 0.16113], [232.111847, 0.154601], [232.122253, 0.057784], [234.091812, 0.102535], [234.127426, 0.063087], [235.123047, 0.073081], [236.106857, 0.030717], [236.143829, 0.031976], [242.096893, 0.027807], [245.107437, 0.037771], [247.123123, 0.051329], [249.138687, 0.056917], [259.122742, 0.062331], [263.154022, 0.024928], [273.138428, 0.039502]]}, {"metadata": {"COMPOUND_NAME": "Geissolaevine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.129000", "EXACTMASS": "366.122", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@]1(C2=NC=CC3=C2NC4=CC=CC=C34)OC(C(CC)=C1CC(OC)=O)=O", "INCHI": "InChI=1S/C20H18N2O5/c1-3-11-14(10-16(23)26-2)20(25,27-19(11)24)18-17-13(8-9-21-18)12-6-4-5-7-15(12)22-17/h4-9,22,25H,3,10H2,1-2H3/t20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474725", "EXTRACTSCAN": "166", "SCANS": "166", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "166", "FORMULA": "C20H18N2O5", "INCHIAUX": "RBLMMGLQKIXPQH-FQEVSTJZSA-N", "SELFIES": "[O][C@][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][Branch1][P][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][Ring2][C][C][Branch1][Ring1][O][C][=O][=O]", "SPLASH": "splash10-000b-0059000000-4cb58f21da9739520c34"}, "peaks": [[167.061005, 0.081406], [261.103058, 0.36186], [262.106781, 0.068017], [263.117645, 0.037636], [275.081909, 0.02705], [289.097809, 0.59263], [290.101501, 0.121342], [317.093109, 0.134069], [318.095886, 0.028175], [321.124237, 0.34762], [322.127655, 0.078827], [323.137695, 0.034787], [349.118713, 1.0], [349.284546, 0.056988], [350.122528, 0.243431], [351.124603, 0.028323]], "ms2_explained_intensity": 0.8656}, {"metadata": {"COMPOUND_NAME": "Geissolosimine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "573.359000", "EXACTMASS": "572.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12[C@@]3([H])CO[C@@]([H])(C4[C@H](C5)N6[C@](C[C@@H]4/C(C6)=C\\C)([H])C7=C5C8=CC=CC=C8N7)N1C9=C(C=CC=C9)[C@]2%10[C@H]%11C[C@@]3([H])[C@H](CC)CN%11CC%10", "INCHI": "InChI=1S/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3/b22-4-/t21-,24+,25-,27+,31+,32+,33-,34?,36+,37+,38-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474726", "EXTRACTSCAN": "167", "SCANS": "167", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "167", "FORMULA": "C38H44N4O", "INCHIAUX": "CSVWQRLFFUNUND-UFEKRQKTSA-N", "SELFIES": "[H][C@@][C@@][Branch1][C][H][C][O][C@@][Branch1][C][H][Branch2][Ring2][Branch2][C][C@H1][Branch1][C][C][N][C@][Branch1][=N][C][C@@H1][Ring1][#Branch1][/C][Branch1][Ring2][C][Ring1][=Branch1][=C][\\C][Branch1][C][H][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][Ring2][Ring1][=N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring2][Ring2][C@H1][C][C@@][Ring2][Ring2][=Branch1][Branch1][C][H][C@H1][Branch1][Ring1][C][C][C][N][Ring1][=Branch2][C][C][Ring1][N]", "SPLASH": "splash10-05fr-0945070000-48148d79de2bfb41cd3e"}, "peaks": [[106.060776, 0.044017], [108.076485, 0.089718], [110.092384, 0.395014], [111.095543, 0.052096], [118.060547, 0.03782], [122.092529, 0.044991], [124.107735, 0.026741], [130.061142, 0.152358], [131.063232, 0.052908], [132.075867, 0.03999], [136.070221, 0.032119], [136.105301, 0.068701], [138.121521, 0.042128], [143.068497, 0.03435], [144.074951, 0.29172], [145.0784, 0.052332], [156.073547, 0.056665], [158.089508, 0.101939], [167.067612, 0.030879], [168.073074, 0.076105], [169.072128, 0.087454], [170.088547, 0.056741], [171.085831, 0.045179], [172.069992, 0.05679], [180.073242, 0.044442], [181.079712, 0.039666], [182.087555, 0.113967], [183.094116, 0.056129], [184.101593, 0.031456], [194.088776, 0.078377], [195.093475, 0.048249], [196.100372, 0.049396], [198.118835, 0.026421], [208.104401, 0.040164], [210.110245, 0.037051], [220.093521, 0.034451], [224.138092, 0.034069], [233.104828, 0.026513], [234.106201, 0.030735], [236.133194, 0.029181], [238.147644, 0.038011], [247.112961, 0.051043], [248.120178, 0.031097], [249.129532, 0.213971], [250.133072, 0.096296], [251.144867, 0.040955], [253.158356, 0.027859], [275.144104, 0.08152], [276.14502, 0.033461], [277.157776, 0.035861], [281.190338, 0.185241], [282.193787, 0.074842], [291.137695, 0.064242], [292.141479, 0.025176], [293.152863, 0.085142], [294.158905, 0.031435], [309.185089, 1.0], [310.187225, 0.365605], [311.189209, 0.059285], [573.358887, 0.897837], [574.343262, 0.846857], [575.345764, 0.196542], [576.348267, 0.043078]], "ms2_explained_intensity": 0.3112}, {"metadata": {"COMPOUND_NAME": "Geissoschizine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\C(/C(C(OC)=O)=C/O)C[C@@](N1CC2)([H])C3=C2C4=CC=CC=C4N3", "INCHI": "InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/b13-3-,17-12-/t16?,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474727", "EXTRACTSCAN": "168", "SCANS": "168", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "168", "FORMULA": "C21H24N2O3", "INCHIAUX": "WKWHYFHGTWZCLM-JQYFLTKGSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C][Branch1][N][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][/O][C][C@@][Branch1][=Branch1][N][Ring1][N][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-006x-0910000000-d5592a878bf95a43ebd5"}, "peaks": [[103.053734, 0.068909], [105.068993, 0.053894], [106.066422, 0.043971], [108.080551, 0.254344], [109.079361, 0.035051], [115.053978, 0.19012], [116.057274, 0.052017], [117.066032, 0.211347], [118.06707, 0.068302], [127.054192, 0.153883], [128.059998, 0.280956], [129.067688, 0.124316], [130.065506, 0.273695], [131.070999, 0.072533], [132.078568, 0.034905], [136.075409, 0.083624], [141.067245, 0.027144], [142.069138, 0.058453], [143.076981, 0.307238], [144.080643, 1.0], [145.084, 0.144223], [152.067719, 0.09902], [153.070389, 0.059234], [154.065384, 0.322934], [155.072052, 0.313263], [156.078568, 0.121751], [158.095673, 0.060493], [167.072784, 0.177785], [168.079758, 0.169038], [168.091721, 0.055585], [169.085251, 0.089059], [170.096527, 0.781236], [171.098328, 0.177076], [172.110168, 0.080655], [180.081406, 0.094164], [181.086288, 0.040749], [182.093658, 0.036219], [191.074295, 0.045677], [192.08049, 0.042568], [193.088608, 0.043197], [194.095703, 0.045072], [204.081238, 0.111985], [205.087204, 0.066878], [206.09462, 0.077247], [207.100113, 0.048153], [208.108292, 0.031315], [216.081161, 0.024918], [217.088272, 0.082124], [218.094986, 0.083643], [219.100967, 0.052932], [220.108536, 0.042389], [221.110718, 0.031208], [222.123352, 0.038649], [230.096298, 0.054732], [231.10231, 0.045336], [232.109009, 0.038854], [233.108414, 0.025603], [234.126495, 0.026987], [251.154312, 0.074097], [252.156372, 0.025292]], "ms2_explained_intensity": 0.8109}, {"metadata": {"COMPOUND_NAME": "Geissoschizol", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C/1\\CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC=CC=C34", "INCHI": "InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474728", "EXTRACTSCAN": "169", "SCANS": "169", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "169", "FORMULA": "C19H24N2O", "INCHIAUX": "LGJLRIJXTPDFNB-DVOFNPEISA-N", "SELFIES": "[C][/C][=C][\\C][N][C][C][C][=C][Branch1][O][C@@H1][Ring1][=Branch1][C][C@@H1][/-Ring1][#Branch2][C][C][O][N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]", "SPLASH": "splash10-0006-0910000000-884b6acdc0b4fe5929f8"}, "peaks": [[103.054062, 0.038805], [105.069595, 0.029299], [108.081551, 0.029998], [109.088875, 0.024717], [115.054031, 0.23031], [115.061234, 0.02644], [117.069603, 0.351499], [117.077301, 0.056383], [127.054375, 0.1783], [127.061844, 0.031532], [128.049377, 0.07666], [128.061462, 0.080127], [129.070068, 0.150539], [129.077469, 0.035202], [130.065033, 0.126743], [130.074188, 0.033566], [131.072418, 0.028293], [142.066147, 0.039035], [143.072784, 0.337349], [143.082138, 0.060337], [144.080994, 1.0], [144.088928, 0.192974], [144.099274, 0.043183], [144.107803, 0.042576], [154.064774, 0.068629], [155.074966, 0.042569], [156.07962, 0.090053], [156.083481, 0.036592], [167.073593, 0.086604], [168.080292, 0.071324], [168.086304, 0.032383], [180.080521, 0.071545], [180.087601, 0.027619], [181.087555, 0.038148], [182.096085, 0.032285], [193.088364, 0.069555], [194.095505, 0.0887], [204.079834, 0.040587], [205.088135, 0.057267], [206.096619, 0.093345], [206.103119, 0.036457], [208.111359, 0.082893], [217.085983, 0.034487], [218.09668, 0.03784], [220.112915, 0.055675], [232.111191, 0.03866]], "ms2_explained_intensity": 0.8364}, {"metadata": {"COMPOUND_NAME": "Geissoschizoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "299.212000", "EXACTMASS": "298.204", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C1)[C@]2([H])[C@H](CO)[C@]([C@@]34[C@@H](N1CC4)C2)([H])NC5=C3C=CC=C5", "INCHI": "InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13-,14+,17+,18+,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474729", "EXTRACTSCAN": "170", "SCANS": "170", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "170", "FORMULA": "C19H26N2O", "INCHIAUX": "FAQGZHFLASTWAV-SZLUKTGQSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@][Branch1][C][H][C@H1][Branch1][Ring1][C][O][C@][Branch1][#C][C@][C@@H1][Branch1][Branch2][N][Ring1][#Branch2][C][C][Ring1][Branch1][C][Ring1][N][Branch1][C][H][N][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-029y-0920000000-22824647c6470b48be8c"}, "peaks": [[103.053986, 0.061466], [105.069763, 0.058897], [106.065346, 0.257239], [107.072365, 0.026132], [108.080551, 0.142253], [110.096375, 0.831815], [111.099663, 0.08571], [115.054131, 0.118946], [116.057968, 0.041724], [117.058395, 0.058153], [117.063446, 0.061514], [118.064735, 0.072961], [120.079987, 0.060722], [122.095894, 0.030093], [124.111664, 0.047048], [127.053688, 0.052233], [128.057465, 0.09338], [129.066284, 0.054162], [130.064926, 0.300971], [131.071762, 0.064587], [132.080185, 0.08648], [138.126968, 0.033944], [142.065872, 0.052339], [143.072861, 0.206281], [144.08017, 0.54116], [145.085724, 0.08514], [146.097839, 0.028035], [150.127747, 0.035303], [152.061356, 0.088148], [153.068329, 0.045773], [154.06633, 0.069049], [155.073013, 0.034029], [156.080276, 0.128379], [157.085693, 0.055524], [158.094925, 0.091655], [162.126892, 0.086874], [165.069489, 0.082953], [166.069809, 0.060386], [167.072998, 0.365531], [168.079651, 0.300218], [169.085022, 0.106251], [170.09494, 0.073516], [171.095764, 0.031053], [178.075653, 0.066848], [179.080139, 0.067724], [180.080597, 0.487062], [181.086853, 0.297112], [182.095078, 0.273233], [183.099579, 0.089804], [184.11055, 0.056978], [192.079971, 0.071642], [193.087936, 0.177841], [194.095917, 0.57586], [195.101273, 0.231368], [196.111176, 0.24095], [197.114182, 0.072028], [198.123886, 0.027793], [200.107391, 0.066925], [204.079529, 0.02924], [206.095657, 0.081543], [206.152908, 0.072834], [207.102005, 0.077422], [208.11116, 0.129452], [209.116104, 0.060465], [210.125946, 0.082961], [220.110245, 0.03917], [221.117569, 0.025928], [222.125443, 0.041676], [223.131744, 0.03343], [224.141876, 0.056821], [226.157028, 0.028559], [236.142456, 0.056518], [238.158264, 0.089011], [239.161346, 0.025303], [252.172379, 0.027345], [256.168304, 0.053073], [271.181427, 0.039659], [281.2005, 0.070171], [282.203094, 0.024974], [299.211365, 1.0], [300.214264, 0.278581], [301.215973, 0.034176]], "ms2_explained_intensity": 0.7251}, {"metadata": {"COMPOUND_NAME": "Geissospermine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "633.380000", "EXACTMASS": "632.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12N([C@]([H])([C@@H]([C@]3([H])/C(CN(CCC4=C5NC6=C4C=CC=C6)[C@@]5([H])C3)=C/C)C(OC)=O)OC7)C8=CC=CC=C8[C@]1(CC9)[C@](N9C[C@]%10(CC)[H])([H])C[C@]%10([H])[C@@]27[H]", "INCHI": "InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5+/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474730", "EXTRACTSCAN": "171", "SCANS": "171", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "171", "FORMULA": "C40H48N4O3", "INCHIAUX": "ISDWYSGTYITCHG-QYINTGNWSA-N", "SELFIES": "[H][C@@][N][Branch2][Branch1][O][C@][Branch1][C][H][Branch2][Branch1][C][C@@H1][Branch2][Ring2][Branch2][C@][Branch1][C][H][/C][Branch2][Ring1][=C][C][N][Branch1][S][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][Branch1][C][H][C][Ring2][Ring1][Ring1][=C][/C][C][Branch1][Ring1][O][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring2][#Branch1][Branch1][Ring1][C][C][C@][Branch1][O][N][Ring1][Ring1][C][C@][Branch1][Ring1][C][C][H][Branch1][C][H][C][C@][Ring1][#Branch1][Branch1][C][H][C@@][Ring2][Branch1][Branch1][Ring2][Ring1][=Branch1][H]", "SPLASH": "splash10-0kai-0897005000-0ec7b992dd59711f2c08"}, "peaks": [[108.082283, 0.10293], [110.098091, 0.50237], [111.101341, 0.054786], [130.066711, 0.092714], [136.113663, 0.052859], [144.082718, 0.347856], [145.086639, 0.042741], [158.09697, 0.066675], [170.098541, 0.17524], [171.097351, 0.067282], [172.078995, 0.091841], [172.107758, 0.064362], [180.085815, 0.047558], [182.100601, 0.093967], [183.103577, 0.045034], [184.11174, 0.046044], [194.10173, 0.05088], [196.113358, 0.048905], [208.113068, 0.044696], [210.113556, 0.068404], [222.127121, 0.080567], [224.145203, 0.070281], [236.145248, 0.038925], [238.157394, 0.046538], [249.141449, 0.139064], [250.148438, 0.058495], [251.157898, 0.84147], [252.160019, 0.197019], [253.170792, 0.043997], [281.204742, 0.41363], [282.207703, 0.09753], [309.200287, 1.0], [310.204315, 0.224956], [311.211975, 0.050485], [321.163452, 0.05734], [335.179504, 0.067954], [353.190918, 0.199785], [354.193298, 0.080222], [601.360291, 0.096853], [602.36145, 0.059732], [633.386963, 0.760932], [634.389771, 0.373669], [635.393066, 0.085781]], "ms2_explained_intensity": 0.2638}, {"metadata": {"COMPOUND_NAME": "Gelsemicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "359.197000", "EXACTMASS": "358.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1N(OC)C2=C(C=CC(OC)=C2)[C@@]1(CC3N[C@@H]4CC)[C@H]5OCC3[C@H]4C5", "INCHI": "InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13?,15-,16?,18+,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474731", "EXTRACTSCAN": "172", "SCANS": "172", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "172", "FORMULA": "C20H26N2O4", "INCHIAUX": "RIHQHYIWKHVLRH-ZDWRFUSWSA-N", "SELFIES": "[O][=C][N][Branch1][Ring1][O][C][C][=C][Branch1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C@@][Ring1][=N][Branch1][#Branch1][C][C][N][C@@H1][C][C][C@H1][O][C][C][Ring1][=Branch2][C@H1][Ring1][Branch2][C][Ring1][=Branch1]", "SPLASH": "splash10-0gxt-0931000000-d96be07ba837b5d613a2"}, "peaks": [[106.060432, 0.047428], [108.075912, 0.166251], [109.074554, 0.036851], [110.090866, 0.081098], [117.053368, 0.038641], [119.032364, 0.036603], [120.073982, 0.029491], [122.09053, 0.353644], [123.093628, 0.044151], [124.070023, 0.139602], [124.10096, 0.07685], [132.039551, 0.06657], [133.046967, 0.051265], [136.104218, 0.0302], [146.055115, 0.032474], [147.064758, 0.032785], [148.032501, 0.068197], [148.064606, 0.059671], [148.102844, 0.035018], [150.084488, 0.063616], [150.114868, 0.032617], [152.099945, 0.61862], [152.207901, 0.042298], [153.105621, 0.146016], [158.053055, 0.156247], [159.060059, 0.03384], [160.06839, 0.076], [162.047638, 0.719197], [162.160614, 0.048938], [163.053528, 0.150567], [166.114807, 0.106454], [174.0811, 0.03443], [175.057144, 0.051415], [176.062332, 0.335001], [177.068481, 0.106359], [188.064224, 0.045446], [202.077637, 0.043566], [203.078308, 0.038544], [214.077637, 0.047176], [226.079025, 0.040432], [240.09111, 0.029147], [245.117203, 0.042328], [246.123871, 0.028101], [252.091278, 0.038773], [271.126526, 0.040457], [281.116241, 0.027107], [299.126495, 1.0], [299.275818, 0.070382], [300.129303, 0.222431], [301.133026, 0.028615], [313.141144, 0.074995], [328.163483, 0.335821], [329.167572, 0.089054]], "ms2_explained_intensity": 0.4345}, {"metadata": {"COMPOUND_NAME": "Gelsemine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.176000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]1(OC[C@H]2[C@@H]3[C@]4([H])[C@@](C=C)(CN3C)C2([H])C1)[C@@]4(C5=C(N6)C=CC=C5)C6=O", "INCHI": "InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16-,17-,19+,20-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474732", "EXTRACTSCAN": "173", "SCANS": "173", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "173", "FORMULA": "C20H22N2O2", "INCHIAUX": "NFYYATWFXNPTRM-INFAKVQNSA-N", "SELFIES": "[H][C@@][Branch2][Ring1][=C][O][C][C@H1][C@@H1][C@][Branch1][C][H][C@@][Branch1][Ring1][C][=C][Branch1][=Branch1][C][N][Ring1][Branch2][C][C][Ring1][O][Branch1][C][H][C][Ring1][S][C@@][Ring1][N][Branch1][N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=Branch1][=O]", "SPLASH": "splash10-01ca-0931000000-cfe391deaf7f9374390c"}, "peaks": [[101.037483, 0.037609], [103.054008, 0.138984], [104.05085, 0.166083], [105.069939, 0.128288], [106.067146, 0.065662], [107.075424, 0.053005], [108.080467, 0.065314], [109.087303, 0.043409], [115.054024, 0.46021], [116.06028, 0.164039], [117.063705, 0.072129], [117.069717, 0.318854], [118.066223, 0.053098], [118.071648, 0.063112], [119.07972, 0.055643], [120.079987, 0.101641], [121.085594, 0.034047], [122.095612, 0.028893], [127.053947, 0.055922], [128.052704, 0.246066], [129.068085, 0.120222], [130.065643, 0.329406], [131.084152, 0.29724], [132.044159, 0.324552], [132.081161, 0.11823], [133.048996, 0.03868], [134.058975, 0.052707], [134.09523, 0.116644], [135.101028, 0.046394], [139.052444, 0.047007], [140.052902, 0.074304], [141.067505, 0.047781], [142.068375, 0.026111], [143.073975, 0.033321], [144.078949, 0.090542], [146.060852, 0.254113], [146.091919, 0.061554], [147.067215, 0.033373], [147.09906, 0.052448], [148.110687, 0.084383], [151.053452, 0.138669], [152.060669, 0.117115], [153.067398, 0.038092], [154.066498, 0.06382], [158.060211, 0.186254], [158.091614, 0.041915], [159.079285, 0.134536], [160.079498, 0.033727], [160.11055, 0.052401], [162.127655, 0.054104], [165.068527, 0.155188], [166.066849, 0.203811], [167.072601, 0.477934], [168.07756, 0.117198], [169.083313, 0.035604], [172.077774, 0.033705], [177.058502, 0.219303], [178.065292, 0.312268], [179.071381, 0.083051], [180.080673, 0.177974], [181.084702, 0.048353], [183.069427, 0.052067], [184.074539, 0.070792], [189.068741, 0.065798], [190.066345, 0.127666], [190.123032, 0.050918], [191.075302, 0.090948], [191.126419, 0.034407], [192.082214, 0.091521], [193.088394, 0.070231], [194.090714, 0.041087], [195.067856, 0.71941], [196.074326, 0.411192], [197.080444, 0.062245], [201.066101, 0.031088], [202.069336, 0.074796], [203.073685, 0.19861], [204.0793, 0.146405], [205.085388, 0.037977], [208.079086, 0.162158], [209.082397, 0.045262], [210.090332, 0.218963], [211.095108, 0.04643], [214.06163, 0.029654], [215.076233, 0.033671], [216.079147, 0.12497], [217.087631, 0.172708], [218.096054, 0.268196], [219.097412, 0.072714], [220.081909, 0.050953], [220.101898, 0.026023], [222.091599, 0.05192], [228.081711, 0.039425], [230.095718, 0.031849], [233.087601, 0.025591], [236.107239, 0.819161], [237.11116, 0.197187], [238.12146, 0.191066], [239.124908, 0.051101], [248.105896, 0.045437], [251.118561, 0.025603], [262.122101, 0.042641], [264.135437, 0.033044], [274.121368, 0.034669], [293.158142, 0.025574], [323.175507, 1.0], [324.178497, 0.296984], [325.182465, 0.035245], [327.208099, 0.048045]], "ms2_explained_intensity": 0.6465}, {"metadata": {"COMPOUND_NAME": "Goniomedine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "649.375000", "EXACTMASS": "649.375", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(C2)CC[C@]3([C@@]4(O)CC[N@@+]23CCC1)NC5=C4C=C(C[C@]6(C7=C(N8[C@]([H])(C(OC)=O)[C@@](/C(C9)=C\\C)([H])C[C@]%10([H])N9CC6)C=CC=C7)[C@@]8%10O%11)C%11=C5", "INCHI": "InChI=1S/C40H49N4O4/c1-4-25-23-42-16-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-17-44(39,24-36)18-15-38(29,39)46)21-32(26)48-40(37)33(42)20-27(25)34(35(45)47-3)43(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,44-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474733", "EXTRACTSCAN": "174", "SCANS": "174", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "174", "FORMULA": "C40H49N4O4+", "INCHIAUX": "HXSUIFJHKMZLGO-GKYHKFLCSA-N", "SELFIES": "[C][C][C@][Branch1][C][C][C][C][C@][Branch1][P][C@@][Branch1][C][O][C][C][N@@+1][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][=N][N][C][=C][Ring1][O][C][=C][Branch2][Branch1][#C][C][C@][Branch2][Branch1][Ring1][C][=C][Branch2][Ring2][#Branch1][N][C@][Branch1][C][H][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Branch1][#Branch1][/C][Branch1][C][C][=C][\\C][Branch1][C][H][C][C@][Branch1][C][H][N][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch2][C@@][Ring2][Ring1][Branch2][Ring1][#Branch2][O][C][Ring1][C][=C][Ring2][Ring2][Ring1]", "SPLASH": "splash10-004i-0009000000-4718bd995518139fbf3f"}, "peaks": [[108.080872, 661.608521], [109.099762, 584.617493], [110.0961, 2191.582031], [112.111519, 1084.04895], [122.096199, 1388.748047], [124.112038, 6728.571777], [125.118896, 1895.772949], [126.127632, 1957.02002], [135.106018, 504.937408], [136.112045, 1555.915039], [137.1194, 729.684998], [138.127655, 4601.224121], [139.134735, 1339.718994], [140.142426, 605.733276], [150.054626, 647.457581], [150.127563, 1264.639038], [152.143509, 2525.613037], [160.07402, 1125.45105], [162.055817, 2475.772949], [164.143158, 1031.109009], [166.159042, 1208.578979], [172.076904, 1061.802002], [174.055176, 1537.411011], [174.086548, 1232.775024], [175.063599, 569.210693], [176.071274, 2158.270996], [184.075989, 1903.767944], [186.092133, 1600.626953], [188.073044, 2008.848999], [190.08606, 797.47821], [198.092377, 688.556213], [200.105606, 736.23053], [202.089828, 508.562012], [210.091949, 2252.26709], [211.099045, 1792.35498], [212.106598, 850.088379], [216.103424, 559.496887], [223.099609, 979.854492], [224.107361, 722.65802], [225.113541, 542.954529], [226.121735, 951.881104], [227.117538, 489.74411], [236.108154, 546.343323], [237.115387, 1510.331055], [238.123901, 1281.936035], [239.129868, 2056.285889], [240.137451, 2087.49292], [242.126358, 598.631409], [249.116577, 627.898682], [252.138474, 1273.482056], [256.165863, 1293.050049], [266.153534, 1087.286011], [270.149902, 729.622681], [278.152649, 512.720398], [280.165436, 1898.301025], [281.174316, 589.044678], [282.150452, 1535.775024], [284.165161, 2894.716064], [297.196289, 802.766785], [309.19632, 30868.25], [310.19989, 4601.021973], [323.17514, 642.178284], [327.207153, 457368.09375], [327.368134, 10084.05957], [328.210388, 64831.46875], [329.211212, 844.468323], [631.362122, 1052.26001], [649.375061, 41218.359375], [650.377747, 13545.959961]]}, {"metadata": {"COMPOUND_NAME": "Goniomedine A N-oxide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "665.371000", "EXACTMASS": "665.37", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(C2)CC[C@]3([C@@]4(O)CC[N@@+]23CCC1)NC5=C4C=C(C[C@]6(C7=C(N8[C@]([H])(C(OC)=O)[C@@](/C(C9)=C\\C)([H])C[C@]%10([H])[N+]9([O-])CC6)C=CC=C7)[C@@]8%10O%11)C%11=C5", "INCHI": "InChI=1S/C40H49N4O5/c1-4-25-23-44(47)18-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-16-43(39,24-36)17-15-38(29,39)46)21-32(26)49-40(37)33(44)20-27(25)34(35(45)48-3)42(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,43-,44?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474734", "EXTRACTSCAN": "175", "SCANS": "175", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "175", "FORMULA": "C40H49N4O5+", "INCHIAUX": "NWYINGBEUFKIIL-NSOTUHFVSA-N", "SELFIES": "[C][C][C@][Branch1][C][C][C][C][C@][Branch1][P][C@@][Branch1][C][O][C][C][N@@+1][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][=N][N][C][=C][Ring1][O][C][=C][Branch2][=Branch1][C][C][C@][Branch2][Branch1][=Branch1][C][=C][Branch2][Ring2][#Branch2][N][C@][Branch1][C][H][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Branch1][#Branch1][/C][Branch1][C][C][=C][\\C][Branch1][C][H][C][C@][Branch1][C][H][N+1][Ring1][Branch2][Branch1][C][O-1][C][C][Ring2][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][#Branch2][C@@][Ring2][Ring1][=Branch2][Ring1][O][O][C][Ring1][C][=C][Ring2][Ring2][Ring2]", "SPLASH": "splash10-004i-0109000000-9643d258bf786f8acf77"}, "peaks": [[107.080185, 650.15918], [108.08049, 1438.657959], [109.099136, 1040.366943], [110.096176, 5951.768066], [111.103798, 1379.456055], [112.111763, 1958.531006], [120.080421, 618.258606], [121.095833, 680.755798], [122.09642, 2693.853027], [123.108147, 615.209412], [124.111916, 17331.240234], [125.118958, 3901.470947], [126.127266, 2913.943115], [135.105637, 654.476929], [136.111404, 2422.772949], [137.11911, 1255.019043], [138.127838, 13440.519531], [139.134338, 3156.435059], [140.142975, 1617.061035], [144.08075, 762.931519], [150.056274, 1076.626953], [150.127502, 1688.084961], [152.143295, 4149.083008], [153.15004, 1045.837036], [156.080841, 772.336426], [160.03891, 710.047424], [160.075378, 2137.987061], [162.056259, 3570.375977], [162.123367, 620.258728], [163.0634, 627.421082], [164.143219, 1758.641968], [166.15921, 2256.034912], [172.076691, 1494.244995], [173.083664, 645.710205], [174.05452, 2042.78894], [174.088486, 2167.010986], [175.065903, 1145.786011], [176.071152, 3874.340088], [184.076294, 2592.839111], [185.084167, 785.100098], [186.09111, 2568.089111], [187.095093, 587.816589], [188.072647, 3401.205078], [189.07872, 1001.414001], [190.086411, 1213.062012], [198.091599, 1395.045044], [200.10556, 1194.581055], [202.088303, 1588.140015], [208.108566, 785.353516], [210.091782, 3210.312012], [211.099503, 2749.00708], [212.107498, 1178.041992], [214.087723, 945.593994], [216.103394, 1226.552979], [223.100754, 1462.629028], [224.109207, 1166.217041], [225.113586, 1009.859009], [226.121292, 1491.302002], [227.118866, 660.406189], [228.116089, 702.423828], [234.126877, 2130.261963], [235.129776, 964.562622], [236.128082, 1117.874023], [236.140366, 608.253906], [237.115799, 2210.39502], [238.122742, 2399.931885], [239.129578, 2925.312988], [240.137787, 3474.697998], [241.123413, 860.740417], [242.117218, 1040.47998], [242.1465, 824.290283], [244.133698, 630.728394], [249.121796, 994.132507], [250.123978, 1959.102051], [251.131393, 839.546692], [252.139069, 1922.53894], [254.15004, 1042.661987], [256.164429, 1724.30603], [262.128601, 1534.906006], [263.15271, 2058.290039], [264.147919, 597.805176], [266.15329, 1779.266968], [270.149445, 907.883423], [278.150818, 664.882629], [279.152527, 704.278076], [280.165161, 2704.080078], [281.172424, 1170.656982], [282.153351, 2209.560059], [283.169952, 821.338623], [284.164764, 3977.930908], [294.150452, 2071.030029], [297.196228, 2321.437988], [299.179993, 1327.782959], [309.196442, 44107.25], [310.144562, 4224.006836], [310.197937, 8000.600098], [311.210175, 1484.090942], [321.160339, 1633.620972], [322.162384, 3108.394043], [323.165222, 587.642273], [325.190094, 672.947388], [326.199219, 870.212097], [327.207214, 584544.875], [327.367706, 24210.130859], [328.211761, 106125.0], [329.218658, 7199.428223], [337.154907, 822.809021], [339.170715, 6769.327148], [340.174164, 1108.991943], [343.20163, 955.848083], [647.358459, 2177.60791], [648.365356, 1272.084961], [665.371155, 48104.050781], [666.373779, 15399.669922]]}, {"metadata": {"COMPOUND_NAME": "Goniomedine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "633.380000", "EXACTMASS": "632.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(CN(CC2)CCC1)CCC3=C2C4=C(N3)C=C5C(C[C@]6(C7=C(N8[C@H](C(OC)=O)[C@](/C(C9)=C\\C)([H])C[C@@]%10([H])N9CC6)C=CC=C7)[C@@]8%10O5)=C4", "INCHI": "InChI=1S/C40H48N4O3/c1-4-25-23-43-18-15-39-22-26-19-29-27-12-17-42-16-8-13-38(5-2,24-42)14-11-31(27)41-32(29)21-34(26)47-40(39)35(43)20-28(25)36(37(45)46-3)44(40)33-10-7-6-9-30(33)39/h4,6-7,9-10,19,21,28,35-36,41H,5,8,11-18,20,22-24H2,1-3H3/b25-4-/t28-,35-,36+,38-,39-,40-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474735", "EXTRACTSCAN": "176", "SCANS": "176", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "176", "FORMULA": "C40H48N4O3", "INCHIAUX": "FXNSZAOKKBWFLU-ZFNFFTCCSA-N", "SELFIES": "[C][C][C@][Branch1][N][C][N][Branch1][Ring1][C][C][C][C][C][Ring1][Branch2][C][C][C][=C][Ring1][Branch2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][Branch2][Branch1][#C][C][C@][Branch2][Ring2][S][C][=C][Branch2][Ring2][Ring2][N][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@][Branch1][#Branch1][/C][Branch1][C][C][=C][\\C][Branch1][C][H][C][C@@][Branch1][C][H][N][Ring1][Branch2][C][C][Ring2][Ring1][Branch1][C][=C][C][=C][Ring2][Ring1][Branch2][C@@][Ring2][Ring1][#Branch1][Ring1][#Branch2][O][Ring2][Ring1][=C][=C][Ring2][Ring2][Ring1]", "SPLASH": "splash10-03di-0319002000-947598a368000b25601b"}, "peaks": [[105.066208, 55.069908], [106.063423, 56.581242], [107.078018, 61.151859], [107.083359, 83.289597], [108.078339, 220.350296], [109.094307, 94.007637], [110.095154, 2660.979004], [110.19014, 81.115883], [111.101067, 424.417603], [112.110725, 588.442627], [118.063843, 54.278149], [119.084198, 76.280579], [120.079079, 152.275894], [122.094536, 379.373688], [123.102379, 134.230698], [124.110641, 1521.501953], [125.118004, 601.15033], [126.126205, 1211.292969], [127.128929, 108.062202], [130.063858, 102.667], [131.069778, 78.207733], [132.078339, 134.669998], [134.092651, 86.495453], [136.110672, 460.595093], [137.115112, 79.202499], [138.126465, 2892.389893], [138.231903, 66.015556], [139.129593, 281.265015], [140.14296, 166.514801], [143.070526, 122.7034], [144.078369, 326.465698], [146.061203, 56.177731], [146.096756, 63.227009], [148.074829, 62.002541], [148.107056, 61.554729], [150.088882, 54.324059], [150.125671, 317.824493], [152.141968, 681.119019], [156.078278, 176.869202], [157.081284, 72.918823], [158.058578, 147.806702], [158.094101, 372.614685], [159.070953, 78.111023], [160.074768, 349.382294], [160.107361, 83.007278], [161.080078, 128.023102], [162.091446, 65.555992], [168.080536, 83.70887], [170.094818, 158.317703], [172.075027, 957.945312], [173.081406, 369.037689], [174.090958, 1111.012939], [175.093277, 114.463699], [176.106125, 106.8638], [180.098877, 131.273499], [182.092728, 53.013802], [183.093491, 66.788727], [184.074112, 210.786499], [184.105942, 55.321468], [185.084976, 137.665802], [186.090271, 2016.395996], [186.214645, 58.2057], [187.09584, 357.352386], [188.106018, 348.966888], [198.092331, 222.286606], [199.09639, 89.992188], [200.105988, 407.33139], [202.082382, 69.163643], [202.116547, 129.745193], [208.105835, 107.145897], [210.092575, 276.160309], [211.097992, 238.719498], [212.103577, 242.583405], [213.110657, 96.966553], [214.120972, 128.331802], [218.091156, 77.035049], [219.100388, 82.175629], [220.110519, 86.132271], [224.105133, 131.982697], [225.11351, 464.645813], [226.121552, 362.39621], [227.129608, 128.742599], [228.136063, 175.223007], [232.109055, 140.856293], [233.113098, 110.378998], [234.124985, 312.807312], [235.130325, 89.596024], [238.120178, 162.746399], [239.128433, 424.608307], [240.136826, 438.380615], [241.142151, 245.220993], [242.152328, 591.429688], [243.15387, 101.863998], [246.123505, 72.184792], [247.125488, 105.960602], [248.128952, 64.638237], [249.134644, 131.871399], [250.121689, 56.12048], [251.128662, 170.296295], [252.140808, 77.235603], [253.141525, 129.676697], [254.1521, 490.607391], [255.158249, 73.042252], [261.135284, 75.251221], [263.153961, 562.47168], [264.150391, 108.802597], [265.143677, 70.825706], [266.149658, 181.866592], [267.150757, 174.194397], [268.167786, 397.276703], [269.167084, 80.034187], [280.167572, 865.168396], [281.167847, 234.5793], [282.177704, 446.072906], [283.177307, 121.345703], [291.145111, 90.08902], [292.138458, 71.18541], [294.150024, 287.185486], [295.175018, 60.34713], [296.186676, 71.58252], [297.196564, 122.0336], [307.144989, 79.021118], [309.194946, 1174.578003], [310.198761, 1306.363037], [311.210968, 52739.179688], [311.367371, 391.997894], [311.419403, 62.228901], [312.213989, 7889.932129], [312.369843, 200.360504], [312.41861, 80.21817], [312.598175, 72.756302], [313.218079, 192.725098], [321.158905, 160.553696], [322.163849, 168.103104], [323.17453, 1084.105957], [324.177948, 223.560699], [508.254944, 88.666977], [545.324036, 69.346313], [605.345459, 88.899872], [632.366516, 666.500916], [633.378967, 12684.519531], [633.596313, 190.877502], [633.982483, 54.18008], [634.382446, 4327.479004], [634.601868, 122.857498], [634.791504, 71.229057], [635.380249, 185.980698]], "ms2_explained_intensity": 0.7457}, {"metadata": {"COMPOUND_NAME": "Goniomedinone", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "663.354000", "EXACTMASS": "663.354", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(C2)CC[C@]3([C@@]4(O)CC[N@@+]23CCC1)NC5=C4C=C(C([C@]6(C7=C(N8[C@]([H])(C(OC)=O)[C@@](/C(C9)=C\\C)([H])C[C@]%10([H])N9CC6)C=CC=C7)[C@@]8%10O%11)=O)C%11=C5", "INCHI": "InChI=1S/C40H46N4O5/c1-4-24-22-42-16-14-37-27-9-6-7-10-30(27)43-33(35(46)48-3)25(24)20-32(42)40(37,43)49-31-21-29-28(19-26(31)34(37)45)38(47)15-18-44-17-8-11-36(5-2,23-44)12-13-39(38,44)41-29/h4,6-7,9-10,19,21,25,32-33,47H,5,8,11-18,20,22-23H2,1-3H3/p+1/b24-4-/t25-,32-,33-,36+,37-,38+,39-,40+,44-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474736", "EXTRACTSCAN": "177", "SCANS": "177", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "177", "FORMULA": "C40H47N4O5+", "INCHIAUX": "CBBXXVJTZYTTBO-WNCFEGANSA-O", "SELFIES": "[C][C][C@][Branch1][C][C][C][C][C@][Branch1][P][C@@][Branch1][C][O][C][C][N@@+1][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][=N][N][C][=C][Ring1][O][C][=C][Branch2][=Branch1][Ring1][C][Branch2][Branch1][=C][C@][Branch2][Branch1][Ring1][C][=C][Branch2][Ring2][#Branch1][N][C@][Branch1][C][H][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Branch1][#Branch1][/C][Branch1][C][C][=C][\\C][Branch1][C][H][C][C@][Branch1][C][H][N][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch2][C@@][Ring2][Ring1][Branch2][Ring1][#Branch2][O][=O][C][Ring1][Ring1][=C][Ring2][Ring2][Ring2]", "SPLASH": "splash10-0006-0109001000-609d05d14edd3f3bafa3"}, "peaks": [[107.080902, 393.02829], [108.077873, 564.137024], [109.09507, 593.483093], [110.092857, 2926.049072], [111.10067, 611.273682], [112.108734, 1140.504028], [121.096428, 352.529388], [122.092567, 1328.218018], [123.102943, 350.365295], [124.108383, 8182.391113], [125.115707, 1242.491943], [126.123978, 1636.05896], [136.108307, 1718.112061], [137.115616, 628.485107], [138.123886, 5986.274902], [139.131393, 2185.345947], [140.139252, 1003.609985], [142.06105, 375.215698], [144.040298, 415.743011], [146.059616, 349.335602], [148.036148, 505.698914], [150.123734, 1233.255981], [152.139679, 2034.29895], [153.147293, 643.275208], [160.070862, 379.241486], [162.051849, 1419.839966], [162.122742, 607.74292], [164.140091, 1149.352051], [166.155411, 770.885193], [172.03569, 348.405212], [172.070511, 472.602905], [174.014297, 560.280884], [174.051178, 2511.370117], [176.03096, 1350.637939], [176.061066, 589.916992], [186.05217, 2325.214111], [188.031815, 2163.679932], [188.062881, 951.968506], [190.048294, 434.087189], [196.072662, 992.816101], [197.079987, 889.607178], [198.052383, 3791.89209], [199.05809, 463.915192], [200.029724, 361.253601], [200.066391, 1763.244995], [202.050201, 1483.859009], [209.081696, 474.185211], [210.086395, 455.300415], [211.094437, 393.326508], [212.069626, 888.041382], [213.079315, 483.109406], [214.082962, 662.953186], [216.091797, 357.655792], [223.095581, 1873.369995], [224.097748, 758.698303], [225.111313, 4817.887207], [226.114136, 1393.603027], [227.093719, 486.780304], [228.09848, 521.683716], [235.096237, 393.600708], [237.097794, 368.817108], [238.117142, 909.814392], [240.101517, 765.619385], [251.094772, 772.682617], [252.099655, 458.401611], [252.125427, 741.869385], [253.106781, 2053.864014], [254.114731, 1802.609009], [263.092621, 399.487701], [266.128357, 1268.541016], [268.130737, 1288.234985], [270.144135, 820.983704], [276.121094, 382.116608], [280.132629, 830.442871], [284.142395, 388.035492], [292.130524, 506.881104], [294.144104, 3655.945068], [295.166565, 858.730225], [296.12616, 939.356812], [298.140717, 552.480225], [311.171722, 1036.743042], [313.187775, 3742.218018], [314.191559, 639.629883], [323.172028, 38618.738281], [323.330841, 382.395294], [324.175018, 5315.163086], [341.182892, 344486.09375], [341.346802, 4037.197021], [342.185913, 46599.75], [342.34906, 369.963409], [343.191803, 743.105774], [645.341492, 361.466888], [663.352356, 46669.171875], [664.355286, 14318.679688], [664.576538, 388.488007], [665.358582, 421.103699]]}, {"metadata": {"COMPOUND_NAME": "Goniomine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "311.176000", "EXACTMASS": "310.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C(C1=O)[C@H]2CCN3CC[C@@]1([C@@]3([H])[C@@]42O)C5=CC=CC=C5N[C@H]4C", "INCHI": "InChI=1S/C19H22N2O2/c1-11-13-7-9-21-10-8-18(16(11)22)14-5-3-4-6-15(14)20-12(2)19(13,23)17(18)21/h3-6,12-13,17,20,23H,1,7-10H2,2H3/t12-,13+,17-,18+,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474737", "EXTRACTSCAN": "178", "SCANS": "178", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "178", "FORMULA": "C19H22N2O2", "INCHIAUX": "ARKPYAHTEPBZCS-ZGXYDKCCSA-N", "SELFIES": "[C][=C][Branch1][Ring1][C][=O][C@H1][C][C][N][C][C][C@@][Ring1][=Branch2][Branch1][O][C@@][Ring1][Branch1][Branch1][C][H][C@][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][#Branch2][C]", "SPLASH": "splash10-000y-0980000000-066396a6e00f7c3572ea"}, "peaks": [[103.054459, 0.116487], [104.049637, 0.103933], [105.069893, 0.086657], [106.065163, 0.170735], [106.072266, 0.045367], [107.073479, 0.048249], [108.080437, 0.107058], [115.053993, 0.213195], [115.061966, 0.047766], [116.049286, 0.048988], [116.061874, 0.028765], [117.057312, 0.227185], [117.065102, 0.050843], [117.069847, 0.08542], [118.065147, 0.281347], [118.071602, 0.058275], [119.085304, 0.051939], [120.080879, 0.151637], [120.088509, 0.029591], [122.060295, 0.063503], [122.096535, 0.051071], [127.054573, 0.086646], [128.049347, 0.083886], [128.061432, 0.125364], [128.070312, 0.027916], [129.069748, 0.109067], [130.065109, 0.689761], [130.072388, 0.128243], [130.082809, 0.03032], [132.043701, 0.030352], [132.081131, 0.29766], [132.087967, 0.059116], [134.095612, 0.050025], [136.076385, 0.048862], [141.06842, 0.041402], [142.06543, 0.103403], [142.075165, 0.042388], [142.079178, 0.031677], [143.073105, 0.29363], [143.080704, 0.070046], [143.086441, 0.037461], [144.08075, 0.674517], [144.088501, 0.160225], [144.096954, 0.034324], [144.10022, 0.032199], [144.108093, 0.036762], [146.060013, 0.056028], [146.096329, 0.099137], [148.111404, 0.043173], [152.061203, 0.061331], [153.070129, 0.028557], [154.065231, 0.26074], [154.072617, 0.060141], [155.072693, 0.096849], [155.081802, 0.029521], [156.080551, 0.27318], [156.088348, 0.054036], [157.08931, 0.206773], [157.098206, 0.036463], [158.096725, 0.174518], [158.106216, 0.048419], [160.075958, 0.056448], [165.06987, 0.13861], [165.078171, 0.032007], [166.06459, 0.044244], [166.078613, 0.036738], [167.072876, 0.480642], [167.082336, 0.136315], [167.091415, 0.038483], [167.102631, 0.029506], [168.080994, 0.874262], [168.08989, 0.213479], [168.101318, 0.052324], [168.107681, 0.038528], [168.112564, 0.041733], [169.088486, 0.39895], [169.097809, 0.084105], [170.096741, 0.512542], [171.09021, 0.039255], [178.064087, 0.027911], [178.077759, 0.064183], [179.072601, 0.074608], [179.085037, 0.058862], [180.080505, 0.498509], [180.089447, 0.105929], [180.1008, 0.031242], [181.088501, 0.485196], [181.097198, 0.102604], [182.096268, 0.638523], [182.105057, 0.129327], [182.118668, 0.02954], [182.127441, 0.032224], [184.111847, 0.529285], [186.090958, 0.065599], [191.072464, 0.153257], [191.086212, 0.043617], [192.080658, 0.403413], [192.089584, 0.095858], [193.08873, 0.677934], [193.098206, 0.115608], [193.111938, 0.034769], [194.096313, 0.682108], [194.105423, 0.130974], [194.118134, 0.029893], [194.12822, 0.030915], [195.113129, 0.037046], [196.075424, 0.050572], [196.113007, 0.104407], [197.107346, 0.056884], [200.106583, 0.033508], [202.077377, 0.030403], [203.084793, 0.036696], [204.080826, 0.43358], [204.091019, 0.106714], [205.088608, 0.249768], [205.09729, 0.062381], [206.08345, 0.119576], [206.096146, 1.0], [206.104767, 0.249759], [206.118408, 0.071002], [206.128372, 0.05099], [207.068024, 0.028164], [207.091171, 0.276925], [207.103455, 0.523822], [207.11377, 0.101456], [207.126297, 0.033389], [208.075623, 0.082817], [208.112061, 0.407966], [208.121872, 0.099249], [208.136871, 0.028467], [209.084, 0.063046], [209.10733, 0.1103], [209.117325, 0.059612], [210.092514, 0.05177], [210.114212, 0.033357], [210.12738, 0.045617], [216.08075, 0.070367], [217.088516, 0.573859], [217.098633, 0.087328], [218.096512, 0.361168], [218.106415, 0.082281], [218.119904, 0.029089], [219.066666, 0.027589], [219.102463, 0.120948], [219.113052, 0.046738], [220.075775, 0.24284], [220.099808, 0.079765], [220.112106, 0.551752], [221.082108, 0.144933], [221.092392, 0.040584], [221.10788, 0.28082], [221.118973, 0.211533], [221.129868, 0.057413], [222.090958, 0.285919], [222.098282, 0.062797], [222.114304, 0.08341], [222.127075, 0.219947], [222.134796, 0.04375], [222.140244, 0.035201], [224.105911, 0.043582], [224.10997, 0.033551], [230.096741, 0.261475], [231.091782, 0.086754], [231.104965, 0.139956], [232.075592, 0.05513], [232.099258, 0.102862], [232.111786, 0.314556], [232.123474, 0.067962], [232.135056, 0.031178], [233.083557, 0.072004], [233.107635, 0.116422], [233.11853, 0.068241], [234.091187, 0.619518], [234.101578, 0.308488], [234.11557, 0.087882], [234.127228, 0.103554], [234.13858, 0.030152], [235.085052, 0.033228], [235.122925, 0.253468], [236.116043, 0.044201], [236.143845, 0.065541], [238.122223, 0.046289], [242.095718, 0.036378], [243.104111, 0.031246], [244.098495, 0.029103], [244.112534, 0.054344], [245.106766, 0.210901], [245.119446, 0.05605], [246.091507, 0.116732], [246.127548, 0.073882], [247.123093, 0.118979], [247.131851, 0.038122], [248.106903, 0.69108], [248.131104, 0.071667], [248.141373, 0.042654], [249.114197, 0.398583], [249.138397, 0.608513], [249.146896, 0.214278], [249.164337, 0.045519], [249.174164, 0.035546], [259.123016, 0.255005], [259.133209, 0.062411], [262.12085, 0.031112], [263.119141, 0.052719], [264.139648, 0.028246], [273.140167, 0.036427], [275.153107, 0.033637], [277.133362, 0.046589]], "ms2_explained_intensity": 0.9508}, {"metadata": {"COMPOUND_NAME": "Goniomitine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "299.212000", "EXACTMASS": "298.204", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OCCC1=C2CC[C@]3(CC)[C@](NCCC3)([H])N2C4=C1C=CC=C4", "INCHI": "InChI=1S/C19H26N2O/c1-2-19-10-5-12-20-18(19)21-16-7-4-3-6-14(16)15(9-13-22)17(21)8-11-19/h3-4,6-7,18,20,22H,2,5,8-13H2,1H3/t18-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474738", "EXTRACTSCAN": "179", "SCANS": "179", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "179", "FORMULA": "C19H26N2O", "INCHIAUX": "CGWKMDYVWRDDRF-RBUKOAKNSA-N", "SELFIES": "[O][C][C][C][=C][C][C][C@][Branch1][Ring1][C][C][C@][Branch1][#Branch1][N][C][C][C][Ring1][Branch2][Branch1][C][H][N][Ring1][=N][C][=C][Ring1][S][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0233-0980000000-dcad840f5de54130a4a5"}, "peaks": [[105.069366, 0.03116], [107.08503, 0.1064], [109.100166, 0.090107], [110.096939, 0.025272], [117.061386, 0.026944], [121.10041, 0.053977], [124.111633, 0.641504], [125.11483, 0.024623], [129.068863, 0.042766], [130.064621, 0.130446], [131.072632, 0.06069], [132.080063, 0.360355], [138.127151, 0.068339], [143.075287, 0.085971], [144.080017, 0.384542], [145.086624, 0.049019], [146.095505, 0.086451], [155.072464, 0.044047], [156.07991, 0.203245], [157.086929, 0.058474], [158.095718, 0.450196], [159.097961, 0.025327], [167.072418, 0.065171], [168.079742, 0.103486], [169.08696, 0.033787], [170.095474, 0.285789], [172.109375, 0.027351], [174.090546, 0.444161], [175.09549, 0.030927], [176.106049, 0.109822], [180.079834, 0.585742], [181.086121, 0.093824], [182.095078, 0.152522], [183.101761, 0.025588], [184.110809, 0.046805], [188.106003, 0.243215], [193.087189, 0.081134], [194.095245, 0.306367], [195.102692, 0.183856], [196.110733, 0.127636], [197.117554, 0.028101], [198.123108, 0.029763], [200.106247, 0.051164], [206.095276, 0.045262], [207.102737, 0.095557], [208.110794, 0.231529], [209.117432, 0.051717], [210.126617, 0.501039], [211.100601, 0.248527], [212.106033, 0.140779], [220.110931, 0.091767], [221.117676, 0.041367], [222.126526, 0.598739], [223.131699, 0.080167], [224.140869, 0.029722], [226.126251, 0.031442], [228.137177, 0.048927], [234.126404, 0.231617], [235.133575, 0.114441], [236.14183, 0.090358], [237.148453, 0.0603], [238.157043, 0.076704], [239.163452, 0.069612], [240.137878, 0.67172], [241.142792, 0.098528], [249.150131, 0.037546], [252.168442, 0.104702], [254.154633, 0.035811], [264.173492, 1.0], [265.176208, 0.087165], [281.19931, 0.026252], [282.183899, 0.748595], [283.186829, 0.0662]], "ms2_explained_intensity": 0.8966}, {"metadata": {"COMPOUND_NAME": "Grandilodine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "455.181000", "EXACTMASS": "454.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C=C[C@@]23CC(C(OC)=O)[C@@]4(CC3)N(C(OC)=O)C5=CC=CC=C5[C@@]4(C(OC)=O)CCN21", "INCHI": "InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16?,22-,23?,24-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474739", "EXTRACTSCAN": "180", "SCANS": "180", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "180", "FORMULA": "C24H26N2O7", "INCHIAUX": "VOHFPFMHDXIAOK-CWAGAHDSSA-N", "SELFIES": "[O][=C][C][=C][C@][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Branch1][Branch1][C][C][Ring1][#Branch2][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][#C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C][N][Ring2][Ring1][=N][Ring2][Ring1][S]", "SPLASH": "splash10-03k9-0953000000-4d2d59aa6adb68fb0627"}, "peaks": [[103.054512, 0.144156], [104.05085, 0.041778], [106.065331, 0.063323], [108.045761, 0.138835], [110.060883, 0.068132], [115.054932, 0.102364], [116.052887, 0.030151], [117.061676, 0.046857], [118.066628, 0.058585], [120.045898, 0.196365], [121.05777, 0.034793], [122.060776, 0.143394], [127.055138, 0.05281], [128.058182, 0.117416], [129.069626, 0.086195], [130.06604, 0.215369], [131.053024, 0.14088], [132.044952, 0.153576], [132.076324, 0.064605], [134.060883, 0.148025], [136.076218, 0.092556], [141.068832, 0.035357], [142.068741, 0.077696], [143.076904, 0.088174], [144.081589, 0.151478], [146.060791, 0.101376], [148.040146, 0.046907], [148.074936, 0.074208], [150.057434, 0.105662], [150.091858, 0.028834], [152.06514, 0.030249], [153.068588, 0.039244], [154.066589, 0.214877], [155.074829, 0.111151], [156.04538, 0.142455], [156.079559, 0.187566], [157.089264, 0.073629], [158.060562, 0.093112], [158.093658, 0.086601], [160.076553, 0.077394], [162.057083, 0.052431], [164.072067, 0.14811], [165.070206, 0.049202], [166.066498, 0.124598], [167.07428, 0.196446], [168.081955, 0.303224], [169.088821, 0.082764], [170.060104, 0.029738], [170.097595, 0.279486], [171.104904, 0.148293], [172.076981, 0.047573], [172.109894, 0.048169], [176.072113, 0.029465], [178.07106, 0.036296], [180.081238, 0.201424], [181.088898, 0.086093], [182.09407, 0.15692], [183.068741, 0.057688], [183.098801, 0.059208], [184.077652, 0.106236], [184.109116, 0.048197], [186.128784, 0.024808], [188.072433, 0.092545], [190.06955, 0.045893], [191.074692, 0.040178], [192.083038, 0.051066], [193.089447, 0.03022], [194.089508, 0.059055], [195.086578, 0.025028], [196.076477, 0.076292], [196.105026, 0.051764], [198.093246, 0.183576], [202.086548, 0.097047], [204.08197, 0.107887], [205.085846, 0.046832], [206.089325, 0.058874], [207.093567, 0.026989], [208.079926, 0.131691], [210.087036, 0.058994], [212.074692, 0.063908], [214.087189, 0.152934], [215.093781, 0.11215], [216.088684, 0.040985], [216.101471, 0.050736], [217.08902, 0.068479], [218.092453, 0.076381], [219.09494, 0.053395], [220.093811, 0.062762], [221.097992, 0.029505], [222.086136, 0.033982], [224.103745, 0.026317], [226.087402, 0.081557], [227.094147, 0.025485], [228.088776, 0.108358], [228.097, 0.049032], [230.097305, 0.056461], [230.118881, 0.068188], [231.097412, 0.049793], [232.094406, 0.095458], [233.101776, 0.062895], [234.094574, 0.04117], [235.091766, 0.031281], [236.079559, 0.030377], [238.087753, 0.031513], [240.099045, 0.095877], [241.092422, 0.025784], [242.086884, 0.208015], [243.093613, 0.044537], [244.097412, 0.04251], [245.102921, 0.02958], [246.092407, 0.050982], [247.100494, 0.070038], [248.104355, 0.049042], [249.105774, 0.059666], [252.102676, 0.025284], [254.08374, 0.049139], [256.093506, 0.035671], [257.105011, 0.037144], [258.099792, 0.056226], [259.104004, 0.056688], [260.096191, 0.099602], [261.10553, 0.062949], [268.092407, 0.0311], [271.092529, 0.026564], [272.094635, 0.03339], [273.10376, 0.024756], [274.108459, 0.291374], [275.118988, 0.168252], [276.120422, 0.032015], [277.106628, 0.04513], [285.104614, 0.04828], [286.105103, 0.104264], [287.117554, 0.061203], [288.094788, 0.027736], [289.099823, 0.040681], [291.145447, 0.030616], [303.115356, 0.282214], [304.120544, 0.038854], [305.124146, 0.030284], [307.141663, 0.043629], [309.125885, 0.055462], [319.14444, 0.055355], [321.123474, 0.03327], [331.110291, 0.175014], [335.139648, 0.260117], [345.125793, 0.029229], [347.14093, 0.073815], [349.120636, 0.102004], [359.104462, 0.030699], [363.136627, 1.0], [364.140106, 0.033803], [379.16745, 0.054143], [391.13269, 0.135378], [395.162476, 0.071593], [423.157898, 0.101568]], "ms2_explained_intensity": 0.8721}, {"metadata": {"COMPOUND_NAME": "Grandilodine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "381.145000", "EXACTMASS": "380.137", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C=C[C@@]23C[C@H]4[C@@]5(CC3)N(C(OC)=O)C6=CC=CC=C6C5(OC4=O)CCN21", "INCHI": "InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3/t14-,19-,20-,21?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474740", "EXTRACTSCAN": "181", "SCANS": "181", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "181", "FORMULA": "C21H20N2O5", "INCHIAUX": "STACHDUHGOCYFP-XCKWHVFBSA-N", "SELFIES": "[O][=C][C][=C][C@][C][C@H1][C@@][Branch1][Branch1][C][C][Ring1][=Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][Branch1][#Branch1][O][C][Ring2][Ring1][C][=O][C][C][N][Ring2][Ring1][Branch2][Ring2][Ring1][O]", "SPLASH": "splash10-0lz9-0920000000-d4b17e16f45f615792f7"}, "peaks": [[101.040039, 0.034805], [103.055016, 0.110973], [104.050835, 0.13514], [105.068649, 0.058871], [106.066315, 0.250788], [107.063354, 0.047672], [108.045906, 0.317603], [109.051117, 0.040205], [110.060951, 0.120632], [115.054932, 0.309068], [116.055908, 0.093282], [117.060753, 0.142487], [118.065804, 0.173534], [119.069862, 0.031962], [120.044914, 0.056277], [120.078255, 0.036374], [122.060699, 0.272861], [123.063904, 0.028078], [127.054977, 0.246321], [128.059448, 0.537], [129.068527, 0.262907], [130.066635, 0.381355], [131.071564, 0.110344], [132.0457, 0.790183], [132.147644, 0.028395], [133.051514, 0.120666], [134.060822, 0.475924], [135.063965, 0.051576], [136.075287, 0.041331], [139.05397, 0.025127], [140.051712, 0.060907], [141.068359, 0.07417], [142.068405, 0.129658], [143.074753, 0.171857], [144.081161, 0.246932], [145.084595, 0.043375], [146.061172, 0.291292], [147.067642, 0.127782], [148.040253, 0.048482], [148.071243, 0.054533], [151.055038, 0.055653], [152.06221, 0.084651], [153.065582, 0.06574], [154.065704, 1.0], [154.176727, 0.026956], [155.072464, 0.479999], [156.045303, 0.038764], [156.076294, 0.187793], [157.087311, 0.066297], [158.061478, 0.236922], [158.092575, 0.070397], [159.067459, 0.049089], [160.076111, 0.112672], [165.070129, 0.144163], [166.06694, 0.169971], [167.073334, 0.323035], [168.080887, 0.487875], [169.086868, 0.167382], [170.096146, 0.258656], [171.099503, 0.051743], [172.077164, 0.132602], [173.082901, 0.04996], [176.060532, 0.026589], [177.065765, 0.037334], [178.069336, 0.112656], [179.07576, 0.066726], [180.08136, 0.230065], [181.087234, 0.12309], [182.059875, 0.037697], [182.093033, 0.245253], [183.098434, 0.09365], [184.075348, 0.026647], [184.093216, 0.032479], [186.092636, 0.026421], [188.070526, 0.069744], [189.071259, 0.045098], [190.068069, 0.0725], [191.073776, 0.12497], [192.080719, 0.176422], [193.085403, 0.093853], [194.093185, 0.115418], [195.091614, 0.042155], [196.079681, 0.116582], [197.082275, 0.036082], [202.075439, 0.038518], [202.087311, 0.028863], [203.075851, 0.06869], [204.081192, 0.251267], [205.084747, 0.117864], [206.094528, 0.147542], [207.098145, 0.071396], [208.078323, 0.060793], [209.10434, 0.041077], [210.092773, 0.178885], [211.09491, 0.04779], [212.072861, 0.036399], [214.087158, 0.972553], [215.089142, 0.210461], [216.081558, 0.074625], [216.092743, 0.036256], [217.088394, 0.110746], [218.094452, 0.07264], [219.092728, 0.044965], [220.090332, 0.059847], [221.092636, 0.042836], [222.092468, 0.070451], [223.090149, 0.042101], [228.101746, 0.088216], [230.095245, 0.032884], [231.098602, 0.034988], [232.085251, 0.072515], [233.089554, 0.052603], [234.090652, 0.101377], [235.092834, 0.065453], [237.103439, 0.041599], [240.101227, 0.033798], [242.117523, 0.117376], [243.120636, 0.032907], [247.092102, 0.033721], [248.099152, 0.041967], [249.082901, 0.033402], [249.09761, 0.04544], [250.087341, 0.034954], [251.085785, 0.027362], [260.105164, 0.041276], [262.102783, 0.035879], [263.107513, 0.029033], [277.132263, 0.139975], [278.135284, 0.03991], [287.117767, 0.041419], [288.112, 0.026156], [305.129059, 0.734616], [306.132172, 0.213048], [307.134583, 0.028413], [309.126556, 0.02998], [337.154694, 0.061198]], "ms2_explained_intensity": 0.7535}, {"metadata": {"COMPOUND_NAME": "Guianensine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "625.280000", "EXACTMASS": "624.274", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CCC1=CN2C=CC3=C4C(C=CC=C4OC)=NC3=C2C=C1C5=CN6C7=CC=CC=C7C89CCN%10C/C(C(C(C96)C5O)CC8%10)=C([H])\\C(O)=O", "INCHI": "InChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15+", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474741", "EXTRACTSCAN": "182", "SCANS": "182", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "182", "FORMULA": "C39H36N4O4", "INCHIAUX": "BAOFYTRCQGOFJD-PXLXIMEGSA-N", "SELFIES": "[C][C][C][=C][N][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Ring1][O][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][/C][Branch2][Ring1][#Branch1][C][Branch1][=C][C][Branch1][=Branch1][C][Ring1][=Branch2][Ring1][S][C][Ring2][Ring1][Ring1][O][C][C][Ring1][=N][Ring1][#Branch2][=C][Branch1][C][H][\\C][Branch1][C][O][=O]", "SPLASH": "splash10-004i-0002139000-cd8f1b1b03d629993822"}, "peaks": [[286.114929, 0.036718], [288.120026, 0.039306], [288.125305, 0.036004], [299.118958, 0.043062], [300.125671, 0.027243], [303.146484, 0.140996], [303.151337, 0.165412], [303.159637, 0.03896], [313.134491, 0.050278], [326.140869, 0.03085], [407.132843, 0.05542], [418.155029, 0.028804], [418.190948, 0.039843], [440.173889, 0.025877], [444.167999, 0.029039], [458.222168, 0.032486], [470.182495, 0.038272], [470.227814, 0.028344], [482.227081, 0.040727], [495.219757, 0.053459], [507.229187, 0.03215], [523.17804, 0.028017], [548.259827, 0.056036], [548.276489, 0.03518], [563.247864, 0.038059], [564.248535, 0.077025], [564.257263, 0.028485], [574.229248, 0.030506], [579.274841, 0.151429], [579.292847, 0.043497], [589.257141, 0.070677], [592.248596, 0.095353], [597.287109, 0.030872], [607.270203, 0.428824], [607.285095, 0.1177], [607.29425, 0.060202], [607.323853, 0.029391], [610.254761, 0.094624], [610.267334, 0.040865], [625.281006, 1.0], [625.312195, 0.077063], [625.32373, 0.051002], [625.330261, 0.044133], [625.338318, 0.043166]], "ms2_explained_intensity": 0.604}, {"metadata": {"COMPOUND_NAME": "Hemitheion", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "371.179000", "EXACTMASS": "370.172", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "SC1C(NC2=C3C=CC=C2)=C3CC(N(C)C/C4=C/C)([H])[C@]([H])(C(OC)=O)[C@]4([H])C1", "INCHI": "InChI=1S/C21H26N2O2S/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(26)10-14(12)19(17)21(24)25-3/h4-8,14,17-19,22,26H,9-11H2,1-3H3/b12-4-/t14-,17-,18-,19?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474742", "EXTRACTSCAN": "183", "SCANS": "183", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "183", "FORMULA": "C21H26N2O2S", "INCHIAUX": "HADQIRSOUZIFBL-PCQCCCDKSA-N", "SELFIES": "[S][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][Branch1][C][C][C][/C][=C][/C][Branch1][C][H][C@][Branch1][C][H][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@][Ring1][O][Branch1][C][H][C][Ring2][Ring1][N]", "SPLASH": "splash10-025c-0966000000-a3f31c043e68fca24aa1"}, "peaks": [[122.097321, 0.045669], [125.040512, 0.118375], [128.069565, 0.762199], [129.075073, 0.031008], [130.067719, 0.386897], [144.080536, 0.267516], [152.069992, 0.051655], [152.104401, 0.068986], [154.073181, 0.047483], [168.089752, 0.024694], [173.105225, 0.108884], [180.099884, 0.069591], [182.11554, 0.180562], [183.044006, 0.065549], [183.092972, 0.028844], [195.124191, 0.028661], [208.08812, 0.038797], [214.088211, 0.646566], [215.09166, 0.06061], [222.088501, 0.036393], [222.124863, 0.040695], [240.102951, 0.282509], [246.125732, 0.026073], [252.101807, 0.060504], [254.11615, 0.107121], [256.115021, 0.154813], [268.079712, 0.026153], [280.121826, 0.024596], [293.158936, 0.035403], [305.162415, 0.052274], [306.1521, 0.059589], [308.110321, 0.067176], [337.192902, 0.028803], [339.15033, 0.156466], [340.138336, 0.124237], [371.176544, 1.0], [372.18396, 0.080272]], "ms2_explained_intensity": 0.6673}, {"metadata": {"COMPOUND_NAME": "Holstiine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.197000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@]2([H])[C@]3([H])[C@]4([H])N(C([C@@H](O)OC3)=O)C5=CC=CC=C5[C@@]41CCN(C)C/C2=C/C", "INCHI": "InChI=1S/C22H26N2O4/c1-3-13-11-23(2)9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)25)12-28-21(27)20(24)26/h3-7,14-15,19,21,27H,8-12H2,1-2H3/b13-3-/t14-,15+,19-,21-,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474743", "EXTRACTSCAN": "184", "SCANS": "184", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "184", "FORMULA": "C22H26N2O4", "INCHIAUX": "BLJOXWGKDCMTMU-PGBKOQGOSA-N", "SELFIES": "[O][=C][C][C@][Branch1][C][H][C@][Branch1][C][H][C@][Branch1][C][H][N][Branch1][=N][C][Branch1][=Branch2][C@@H1][Branch1][C][O][O][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][S][Ring2][Ring1][=Branch1][C][C][N][Branch1][C][C][C][/C][Ring2][Ring1][#Branch2][=C][/C]", "SPLASH": "splash10-001i-0934000000-dd0a89be9ecfa0da2286"}, "peaks": [[103.05397, 0.024666], [105.069855, 0.035244], [109.065804, 0.444639], [109.157021, 0.028576], [110.070946, 0.050498], [115.054482, 0.083926], [116.055206, 0.033951], [117.065697, 0.09182], [118.065521, 0.083976], [127.054398, 0.038337], [128.056625, 0.045719], [129.067322, 0.038014], [130.065414, 0.172833], [131.071823, 0.034895], [132.080154, 0.043783], [142.066559, 0.034566], [143.073792, 0.091156], [144.080963, 0.434961], [145.084488, 0.073372], [154.06546, 0.036159], [156.080643, 0.055463], [160.076538, 0.043757], [167.073746, 0.124504], [168.080612, 0.123441], [169.085052, 0.029497], [170.08667, 0.033581], [172.077072, 0.058237], [180.081238, 0.179548], [181.087051, 0.085492], [182.095245, 0.059879], [184.079514, 0.027179], [191.074295, 0.025023], [192.081635, 0.046151], [193.088684, 0.079381], [194.096237, 0.126989], [195.102921, 0.054386], [196.08989, 0.065026], [197.091446, 0.028352], [200.071854, 0.069322], [204.081284, 0.090713], [205.087708, 0.058316], [206.096619, 0.070502], [207.102631, 0.039522], [208.111038, 0.114104], [209.115417, 0.045967], [210.122925, 0.035845], [217.089539, 0.058811], [218.096359, 0.092902], [219.103073, 0.075698], [220.108215, 0.03997], [222.115967, 0.026364], [231.104172, 0.025556], [232.111328, 0.045699], [233.116577, 0.033311], [234.126968, 0.06108], [235.127319, 0.026336], [248.139969, 0.025555], [252.13829, 0.065838], [355.203705, 0.034162], [383.197571, 1.0], [383.363586, 0.029309], [384.20166, 0.487671], [385.203979, 0.029724]], "ms2_explained_intensity": 0.675}, {"metadata": {"COMPOUND_NAME": "Holstiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "397.212000", "EXACTMASS": "396.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@]2([H])[C@]3([H])[C@]4([H])N(C([C@@H](OC)OC3)=O)C5=CC=CC=C5[C@@]41CCN(C)C/C2=C/C", "INCHI": "InChI=1S/C23H28N2O4/c1-4-14-12-24(2)10-9-23-17-7-5-6-8-18(17)25-20(23)16(15(14)11-19(23)26)13-29-22(28-3)21(25)27/h4-8,15-16,20,22H,9-13H2,1-3H3/b14-4-/t15-,16+,20-,22-,23+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474744", "EXTRACTSCAN": "185", "SCANS": "185", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "185", "FORMULA": "C23H28N2O4", "INCHIAUX": "MHRUSPYZNNVVHC-QQQSRDQPSA-N", "SELFIES": "[O][=C][C][C@][Branch1][C][H][C@][Branch1][C][H][C@][Branch1][C][H][N][Branch1][=C][C][Branch1][#Branch2][C@@H1][Branch1][Ring1][O][C][O][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][P][Ring2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][/C][Ring2][Ring1][O][=C][/C]", "SPLASH": "splash10-0002-0934000000-263436a9d9371e5296fa"}, "peaks": [[105.069817, 0.031914], [107.083855, 0.036549], [109.065178, 0.171586], [109.096725, 0.076372], [115.054314, 0.096471], [116.053703, 0.044078], [117.065468, 0.055401], [118.066216, 0.030458], [128.057678, 0.03738], [129.06842, 0.045824], [130.065826, 0.188373], [131.071365, 0.032838], [142.065689, 0.090307], [143.073471, 0.087853], [144.080002, 0.296535], [145.08316, 0.045167], [154.066055, 0.048611], [155.073166, 0.032268], [156.080597, 0.09728], [157.086578, 0.031818], [158.092651, 0.038612], [167.073502, 0.140568], [168.080444, 0.134066], [169.085754, 0.035923], [170.087769, 0.047993], [172.077652, 0.045636], [180.081161, 0.15429], [181.088058, 0.098792], [182.095398, 0.077916], [184.078583, 0.047906], [192.081909, 0.043522], [193.088699, 0.077453], [194.096664, 0.138029], [195.102493, 0.080336], [196.100479, 0.073335], [197.101593, 0.02935], [200.07222, 0.037263], [204.08194, 0.063115], [205.088821, 0.047036], [206.096619, 0.076347], [207.103271, 0.050196], [208.111404, 0.112822], [209.115417, 0.047931], [210.124054, 0.065645], [217.090332, 0.038081], [218.096466, 0.063844], [219.103134, 0.053987], [220.109024, 0.044919], [222.125671, 0.068056], [224.138138, 0.025299], [232.112289, 0.030664], [234.126526, 0.069625], [235.127213, 0.026112], [250.124725, 0.038977], [252.137695, 0.05405], [294.149475, 0.046373], [365.187042, 0.037973], [397.212799, 1.0], [397.381714, 0.026084], [398.217041, 0.45893], [399.218445, 0.029605]], "ms2_explained_intensity": 0.636}, {"metadata": {"COMPOUND_NAME": "Horhammericine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.181000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@]([C@H](O)C)(C1)[C@@H]6O[C@@H]6CN5CC4)[H])OC", "INCHI": "InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11-,15-,17-,19-,20+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474745", "EXTRACTSCAN": "186", "SCANS": "186", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "186", "FORMULA": "C21H24N2O4", "INCHIAUX": "QVNXPWJNUKKMHP-INPUDCDISA-N", "SELFIES": "[O][=C][Branch2][Ring2][S][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch1][C@@][Branch2][Ring1][O][C@][Branch1][=Branch1][C@H1][Branch1][C][O][C][Branch1][Ring2][C][Ring1][S][C@@H1][O][C@@H1][Ring1][Ring1][C][N][Ring1][O][C][C][Ring1][=C][H][O][C]", "SPLASH": "splash10-014i-0910000000-573b97cdebd6c4d40863"}, "peaks": [[107.066719, 63.185612], [108.078392, 183.506897], [110.057198, 181.112106], [110.093109, 91.520844], [110.116226, 50.339291], [115.049789, 500.426788], [116.056831, 100.440498], [117.062943, 168.0], [120.084457, 51.20454], [122.064598, 108.6045], [122.091362, 164.081894], [123.08757, 147.519196], [124.075562, 597.938171], [124.133942, 51.333328], [124.173691, 49.0], [127.050591, 60.25], [128.054321, 192.757797], [129.067123, 442.006989], [130.065231, 269.275787], [131.078918, 98.01786], [132.044235, 119.160698], [132.083359, 194.320099], [132.480408, 47.450001], [133.055038, 186.231796], [134.099213, 159.335297], [136.081741, 130.938797], [137.064102, 55.041672], [139.058151, 244.800003], [140.05835, 128.321396], [141.068146, 1789.956055], [141.174789, 63.18409], [142.095261, 75.005432], [143.078735, 53.400002], [144.081894, 415.224396], [144.140823, 51.219589], [153.057938, 729.114075], [153.126236, 50.5], [154.069641, 898.64093], [155.067764, 236.485199], [155.112167, 71.226852], [156.045959, 83.125], [156.085007, 244.778793], [156.118729, 74.446426], [157.090683, 174.494904], [158.048523, 44.852268], [158.384369, 50.88929], [160.078171, 129.445999], [161.087997, 49.875], [165.069336, 68.901314], [166.070496, 385.013306], [166.143265, 48.148811], [167.072815, 9391.251953], [167.183731, 251.093796], [167.229355, 160.456894], [167.263351, 176.035706], [167.329575, 86.78241], [167.420212, 52.625], [167.46637, 122.583298], [167.511215, 65.529411], [167.634552, 52.049999], [167.813065, 67.077583], [167.928833, 72.568176], [168.080475, 44476.839844], [168.197464, 1602.129028], [168.38031, 153.947205], [168.448502, 67.444443], [168.535309, 177.363098], [168.612244, 126.0737], [168.680847, 96.457588], [168.729294, 64.49688], [168.832352, 69.050003], [168.93425, 66.130852], [168.971405, 64.009743], [169.085739, 3305.170898], [169.177536, 122.073097], [169.259949, 94.151512], [169.30954, 46.573231], [169.492905, 47.132019], [169.675537, 65.172623], [169.987656, 69.680557], [170.016129, 57.067032], [170.054764, 121.010002], [170.122162, 231.960999], [170.18222, 57.893909], [170.238968, 61.471298], [170.265411, 69.586678], [170.717896, 55.443779], [170.742004, 66.225441], [170.851929, 51.321812], [171.183945, 53.04348], [171.685715, 84.5], [171.974945, 58.59211], [172.060379, 50.00658], [174.106873, 84.654411], [177.050919, 67.037041], [178.060913, 241.778793], [179.084824, 70.005432], [180.076523, 380.177307], [181.075439, 320.001587], [181.145004, 55.222832], [182.0896, 546.414124], [183.096573, 141.669098], [184.068146, 222.286697], [185.094025, 66.157051], [188.072174, 77.875], [190.079346, 66.25], [191.078644, 138.756104], [192.083679, 391.147705], [193.08046, 315.222412], [194.057983, 521.803528], [194.093719, 543.99353], [194.163712, 61.200001], [194.528015, 59.529411], [196.075531, 5225.442871], [196.167496, 318.363586], [196.250992, 63.027439], [196.324158, 54.004631], [196.373627, 56.0], [196.469345, 48.0], [196.601562, 73.01786], [196.811813, 60.67046], [198.107971, 123.410202], [198.143768, 47.285709], [200.104691, 418.326599], [200.415573, 54.680561], [201.09462, 93.010406], [202.082413, 123.25], [204.074615, 389.990112], [204.135757, 83.01786], [205.087234, 148.002106], [206.088287, 406.0], [206.139938, 75.680557], [207.097046, 235.224503], [207.157166, 71.049423], [207.19902, 56.17308], [208.106339, 336.072113], [209.038879, 55.0], [210.080475, 104.462799], [212.068909, 48.008339], [213.075775, 104.360298], [216.077896, 117.446404], [217.089142, 150.859695], [218.093994, 948.894226], [218.20668, 51.07143], [218.565552, 75.072578], [219.093521, 368.5224], [219.178986, 49.68597], [219.418259, 58.96711], [220.109146, 914.23468], [220.21022, 50.333328], [220.45343, 58.028851], [221.046143, 56.100811], [221.116608, 283.102295], [222.139374, 109.764702], [224.10321, 141.390594], [224.160583, 46.208328], [225.148941, 80.445], [226.076706, 78.75], [228.102539, 1172.250977], [230.049896, 64.408783], [230.095154, 249.580399], [230.198944, 46.5], [231.107513, 322.040314], [231.158798, 66.666656], [232.097794, 200.346207], [232.443497, 52.100609], [233.105652, 281.446411], [234.114288, 314.002991], [234.345474, 45.81818], [235.119781, 188.986893], [236.122162, 136.041702], [236.482895, 47.003201], [238.109421, 113.003799], [241.093033, 85.446426], [241.129898, 54.599998], [243.095551, 63.520828], [243.769135, 66.662231], [244.113174, 107.290298], [244.154388, 50.6875], [245.096954, 61.0], [245.134598, 51.140629], [246.094513, 285.243896], [247.000305, 53.901321], [247.125809, 1054.198975], [248.097275, 180.557693], [249.141098, 150.449997], [249.828659, 66.564034], [250.103424, 117.939697], [251.110397, 168.017303], [252.11441, 157.561096], [253.135223, 70.556824], [255.085495, 97.580643], [256.077393, 55.013161], [258.098694, 151.339294], [259.126282, 47.595589], [260.072205, 147.518707], [261.108246, 270.764191], [261.189636, 65.760132], [264.110931, 146.255295], [265.124573, 181.4142], [266.115723, 304.781494], [268.121277, 57.42857], [269.136566, 73.842102], [272.130219, 69.347221], [275.109863, 197.429794], [275.1586, 109.9114], [276.098724, 112.555901], [277.091278, 54.165321], [279.124756, 50.16346], [280.134521, 447.75], [281.122375, 49.888889], [291.138245, 98.490387], [292.109192, 73.803574], [299.280823, 77.5], [305.134216, 57.205002], [310.137787, 62.328949], [319.138733, 260.64209], [337.148041, 184.3629]], "ms2_explained_intensity": 0.7828}, {"metadata": {"COMPOUND_NAME": "14'-hydrogenosulfatecriophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "745.325000", "EXACTMASS": "744.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]1(C2=CC([C@H]([C@@H]3C4O3)N(CC[C@]56C7=CC=CC=C7NC5=C(C(OC)=O)C8)[C@H]6C84CC)=CC=C2N9)CCN%10CC(OS(=O)(O)=O)[C@@H](O)[C@]%11(CC)[C@H]%10[C@@]19CC%11", "INCHI": "InChI=1S/C40H48N4O8S/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(32(37)45)52-53(47,48)49)22-18-21(10-11-26(22)42-40)29-30-33(51-30)38(5-2)19-23(34(46)50-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45H,4-5,12-17,19-20H2,1-3H3,(H,47,48,49)/t24-,28+,29+,30+,32+,33?,35-,36-,37+,38?,39-,40+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474746", "EXTRACTSCAN": "187", "SCANS": "187", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "187", "FORMULA": "C40H48N4O8S", "INCHIAUX": "RNGOSWIVIHNJSK-QCHZXUDWSA-N", "SELFIES": "[H][C@@][Branch2][Branch1][=C][C][=C][C][Branch2][Ring2][P][C@H1][Branch1][=Branch1][C@@H1][C][O][Ring1][Ring1][N][Branch2][Ring1][#Branch2][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@H1][Ring1][S][C][Ring1][Ring1][Ring2][Ring1][=Branch1][C][C][=C][C][=C][Ring2][Ring1][S][N][C][C][N][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][Branch1][C][O][=O][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][C][C@H1][Ring1][=C][C@@][Ring2][Branch1][Ring1][Ring2][Ring1][C][C][C][Ring1][#Branch1]", "SPLASH": "splash10-016r-0116119000-8cbd67e17f3ae12e4f7a"}, "peaks": [[116.07003, 0.042323], [144.080704, 0.035264], [168.080505, 0.110011], [196.075592, 0.046968], [196.133469, 0.089421], [210.127197, 0.046928], [228.101547, 0.282545], [228.111176, 0.055758], [249.139099, 0.034708], [266.116486, 0.02802], [280.132843, 0.039744], [291.148956, 0.025045], [306.149323, 0.075498], [309.160065, 0.118106], [319.14447, 0.037173], [327.206573, 1.0], [327.217804, 0.258395], [327.24057, 0.054778], [339.20636, 0.081219], [339.216644, 0.025336], [341.222382, 0.051477], [342.217896, 0.047617], [354.218445, 0.047475], [355.200928, 0.043873], [357.216675, 0.027586], [367.200958, 0.026078], [369.216675, 0.027024], [403.236816, 0.026677], [421.248993, 0.222083], [423.263763, 0.040844], [450.27533, 0.06094], [569.312378, 0.487754], [569.349365, 0.035302], [569.363342, 0.029233], [605.348694, 0.041072], [615.332886, 0.885336], [615.384766, 0.025997], [633.343689, 0.965208], [633.396729, 0.064634], [647.358643, 0.139156], [647.37677, 0.029487], [665.369812, 0.708934]], "ms2_explained_intensity": 0.9816}, {"metadata": {"COMPOUND_NAME": "14'-hydroxycriophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "665.367000", "EXACTMASS": "664.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]1(C2=CC([C@H]([C@@H]3C4O3)N(CC[C@]56C7=CC=CC=C7NC5=C(C(OC)=O)C8)[C@H]6C84CC)=CC=C2N9)CCN%10CC(O)[C@@H](O)[C@]%11(CC)[C@H]%10[C@@]19CC%11", "INCHI": "InChI=1S/C40H48N4O5/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(45)32(37)46)22-18-21(10-11-26(22)42-40)29-30-33(49-30)38(5-2)19-23(34(47)48-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45-46H,4-5,12-17,19-20H2,1-3H3/t24-,28-,29+,30+,32+,33+,35-,36-,37+,38?,39-,40+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474747", "EXTRACTSCAN": "188", "SCANS": "188", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "188", "FORMULA": "C40H48N4O5", "INCHIAUX": "CKNLEFJPJHNMTN-XGKDCMCZSA-N", "SELFIES": "[H][C@@][Branch2][Branch1][=C][C][=C][C][Branch2][Ring2][P][C@H1][Branch1][=Branch1][C@@H1][C][O][Ring1][Ring1][N][Branch2][Ring1][#Branch2][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@H1][Ring1][S][C][Ring1][Ring1][Ring2][Ring1][=Branch1][C][C][=C][C][=C][Ring2][Ring1][S][N][C][C][N][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][C][C@H1][Ring1][#Branch2][C@@][Ring2][Ring2][#C][Ring1][=C][C][C][Ring1][#Branch1]", "SPLASH": "splash10-00o0-0428019000-4a2a593c66b51ff5948a"}, "peaks": [[116.070465, 0.040113], [144.080597, 0.071289], [158.096313, 0.03354], [168.080688, 0.178571], [168.088684, 0.030179], [178.122711, 0.042062], [196.075531, 0.075611], [196.133133, 0.170395], [196.142075, 0.0284], [210.127777, 0.048345], [228.101685, 0.215317], [228.111267, 0.034669], [249.138718, 0.043634], [267.185181, 0.027658], [280.132843, 0.041537], [306.148712, 0.046996], [309.159454, 0.048573], [311.188049, 0.027126], [325.190765, 0.025569], [327.206543, 0.689098], [327.217194, 0.080032], [327.246918, 0.044352], [339.206421, 0.074773], [341.222076, 0.027026], [342.217438, 0.104203], [354.217163, 0.055244], [355.201538, 0.037344], [421.248077, 0.097223], [537.285706, 0.03254], [569.311768, 0.20898], [615.332642, 0.14809], [633.343201, 1.0], [633.375854, 0.077473], [633.397278, 0.062438], [665.369202, 0.057322]], "ms2_explained_intensity": 0.9522}, {"metadata": {"COMPOUND_NAME": "Ibogaine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "311.212000", "EXACTMASS": "310.204", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC2=C(NC3=C2CC[N@@](C4)C5[C@H]3C[C@@H]4CC5CC)C=C1", "INCHI": "InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13?,17-,20?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474748", "EXTRACTSCAN": "189", "SCANS": "189", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "189", "FORMULA": "C20H26N2O", "INCHIAUX": "HSIBGVUMFOSJPD-WBPAKMTCSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Ring1][Branch1][C][C][N@@][Branch1][C][C][C][C@H1][Ring1][Branch2][C][C@@H1][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-03k9-0912000000-c3c387cab4562020cb6d"}, "peaks": [[103.053879, 0.041124], [105.068031, 0.045683], [106.065384, 0.068484], [107.073303, 0.138119], [108.07962, 0.044959], [115.053688, 0.062765], [116.056732, 0.026669], [117.059128, 0.078864], [118.064255, 0.044342], [119.083443, 0.024765], [121.088814, 0.093442], [121.098793, 0.039102], [122.095802, 0.694272], [123.099403, 0.073793], [124.111496, 0.099137], [130.064758, 0.187697], [131.072083, 0.218539], [132.070343, 0.038788], [136.110428, 0.034313], [142.064651, 0.054864], [143.072052, 0.116543], [144.078629, 0.086886], [146.060837, 0.05801], [147.067886, 0.046751], [150.126678, 0.057607], [154.064529, 0.095789], [155.071304, 0.064028], [156.078568, 0.056159], [157.086578, 0.04118], [158.062424, 0.082336], [159.067688, 0.143314], [160.074554, 0.117907], [161.081573, 0.04878], [162.090759, 0.049752], [167.072403, 0.076038], [168.079208, 0.07184], [169.085037, 0.044377], [170.068497, 0.03169], [172.075363, 0.049264], [173.082397, 0.097613], [174.090546, 0.372335], [175.093826, 0.063588], [180.07988, 0.055832], [181.086594, 0.048965], [182.08345, 0.036812], [183.070969, 0.040621], [184.075272, 0.041479], [185.082367, 0.029879], [186.090134, 0.062984], [187.096329, 0.037147], [188.106033, 0.098452], [194.094727, 0.031047], [196.079147, 0.031899], [197.083923, 0.039865], [198.089828, 0.075961], [199.092102, 0.040998], [200.104813, 0.044669], [210.09082, 0.061371], [211.096909, 0.033732], [212.105347, 0.05515], [213.108521, 0.026057], [223.098358, 0.025911], [224.105652, 0.073892], [225.110901, 0.037997], [226.11908, 0.033319], [238.120911, 0.055377], [239.126038, 0.029831], [240.135559, 0.032335], [268.168945, 0.042952], [282.18335, 0.048754], [294.183563, 0.039916], [296.186584, 0.05221], [311.210144, 1.0], [311.364441, 0.040772], [312.213531, 0.30741], [313.21637, 0.036967]], "ms2_explained_intensity": 0.5917}, {"metadata": {"COMPOUND_NAME": "Ibogamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "281.201000", "EXACTMASS": "280.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@H](C[C@H]1C2)C([N@](C1)CC3)[C@@H]2C4=C3C5=C(N4)C=CC=C5", "INCHI": "InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474749", "EXTRACTSCAN": "190", "SCANS": "190", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "190", "FORMULA": "C19H24N2", "INCHIAUX": "LRLCVRYKAFDXKU-VSKHPFIXSA-N", "SELFIES": "[C][C][C@@H1][Branch1][Ring2][C][C@H1][C][C][Branch1][=Branch2][N@][Branch1][Ring2][C][Ring1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-001l-0930000000-447705156faf2ade97fe"}, "peaks": [[103.052582, 0.042913], [105.06823, 0.036984], [106.064232, 0.078263], [107.072212, 0.109518], [108.078423, 0.03602], [115.052666, 0.116875], [116.056534, 0.037806], [117.061691, 0.137929], [118.063942, 0.045768], [121.08786, 0.069095], [121.098541, 0.051655], [122.094582, 0.559937], [123.098488, 0.059588], [124.110268, 0.089109], [127.05246, 0.079205], [128.05719, 0.12078], [129.066315, 0.076236], [130.063858, 0.201616], [131.069839, 0.052389], [132.078522, 0.047583], [142.064621, 0.032529], [143.071533, 0.244595], [144.078583, 0.612325], [145.082413, 0.085603], [150.125885, 0.04307], [154.063797, 0.087448], [155.070587, 0.05308], [156.078613, 0.092689], [157.084702, 0.04105], [158.094238, 0.101948], [166.065567, 0.024632], [167.071442, 0.196398], [168.078415, 0.16286], [169.081985, 0.051488], [170.093781, 0.056607], [180.079178, 0.12637], [181.085083, 0.064455], [182.093307, 0.078398], [183.094696, 0.037346], [192.078857, 0.027533], [193.086594, 0.056534], [194.094315, 0.104611], [195.099442, 0.042126], [196.10907, 0.036965], [206.094421, 0.032879], [207.101074, 0.024972], [208.110001, 0.059704], [209.113541, 0.030252], [210.124146, 0.032879], [211.123047, 0.030086], [238.157303, 0.03043], [252.172714, 0.03726], [264.173157, 0.035123], [281.200043, 1.0], [281.346985, 0.057645], [282.203064, 0.303052], [283.206696, 0.032833]], "ms2_explained_intensity": 0.229}, {"metadata": {"COMPOUND_NAME": "Iboxygaine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.207000", "EXACTMASS": "326.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC2=C(NC3=C2CC[N@@](C4)[C@]5([H])[C@@]3([H])C[C@@H]4C[C@@]5([H])[C@@H](O)C)C=C1", "INCHI": "InChI=1S/C20H26N2O2/c1-11(23)15-7-12-8-17-19-14(5-6-22(10-12)20(15)17)16-9-13(24-2)3-4-18(16)21-19/h3-4,9,11-12,15,17,20-21,23H,5-8,10H2,1-2H3/t11-,12-,15-,17-,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474750", "EXTRACTSCAN": "191", "SCANS": "191", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "191", "FORMULA": "C20H26N2O2", "INCHIAUX": "QLSITYRYHBQHBY-MHUVELHISA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=C][Ring1][Branch1][C][C][N@@][Branch1][C][C][C@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][C][H][C][C@@H1][Ring1][#Branch1][C][C@@][Ring1][Branch2][Branch1][C][H][C@@H1][Branch1][C][O][C][C][=C][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-0570-0922000000-49542d9df74b5a4ce37f"}, "peaks": [[104.052773, 0.03634], [105.071136, 0.034439], [106.067444, 0.050663], [107.078461, 0.064344], [108.082954, 0.066745], [110.09848, 0.026095], [115.056297, 0.056325], [117.061562, 0.064594], [118.067169, 0.032388], [120.083054, 0.067951], [121.09095, 0.089352], [122.098579, 0.193048], [127.056229, 0.033216], [128.05896, 0.027412], [130.06752, 0.093604], [131.075562, 0.093216], [132.048447, 0.090433], [134.098282, 0.043939], [135.106491, 0.170812], [136.114441, 0.584942], [141.06749, 0.033067], [142.068024, 0.073609], [143.075302, 0.124167], [144.079163, 0.056575], [147.070892, 0.085816], [148.114243, 0.106708], [152.064087, 0.025819], [154.06778, 0.263574], [155.074402, 0.084403], [156.081375, 0.071628], [157.089371, 0.047636], [158.066635, 0.077338], [159.071716, 0.071118], [160.078827, 0.093602], [167.075653, 0.143473], [168.083038, 0.228077], [169.089935, 0.179848], [170.072495, 0.051052], [171.077393, 0.034213], [172.079987, 0.042041], [173.086121, 0.087527], [174.093918, 0.212622], [180.083298, 0.277072], [181.090469, 0.136766], [182.068619, 0.113218], [183.079422, 0.043259], [184.081207, 0.063748], [185.086212, 0.057979], [186.094025, 0.144888], [188.109436, 0.128954], [193.089508, 0.025862], [194.096725, 0.031283], [195.089722, 0.060518], [196.083862, 0.093984], [197.08638, 0.173187], [198.090469, 0.09289], [199.093323, 0.061515], [200.108688, 0.10901], [202.124771, 0.034542], [208.103622, 0.025799], [209.105484, 0.052442], [210.096802, 0.092778], [210.111374, 0.057625], [211.10675, 0.054173], [212.108917, 0.200394], [224.106705, 0.07849], [225.110077, 0.039458], [226.122772, 0.037211], [227.120758, 0.026366], [236.108398, 0.033619], [237.110504, 0.043934], [238.116119, 0.071518], [239.120651, 0.077323], [251.129562, 0.033906], [252.134262, 0.026321], [253.136002, 0.204871], [254.145691, 0.065971], [265.168365, 0.027834], [266.158936, 0.044915], [266.178619, 0.049295], [280.169586, 0.029545], [294.174805, 0.049122], [309.198639, 0.690387], [309.349091, 0.025892], [310.20163, 0.025751], [327.209015, 1.0], [327.364471, 0.056612], [328.211914, 0.037352]], "ms2_explained_intensity": 0.2524}, {"metadata": {"COMPOUND_NAME": "Icajine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "365.186000", "EXACTMASS": "364.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@@](OCC=C2CN(C)CC3)([H])[C@@]([C@@]2([H])CC4=O)([H])[C@@]5([H])[C@]43C6=CC=CC=C6N51", "INCHI": "InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474751", "EXTRACTSCAN": "192", "SCANS": "192", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "192", "FORMULA": "C22H24N2O3", "INCHIAUX": "RNZRHJNFQWMXHB-ZXXLSYNSSA-N", "SELFIES": "[O][=C][C][C@@][Branch1][N][O][C][C][=C][C][N][Branch1][C][C][C][C][Branch1][C][H][C@@][Branch1][#Branch2][C@@][Ring1][=Branch2][Branch1][C][H][C][C][=O][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][=Branch1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][Ring1][=C]", "SPLASH": "splash10-014i-0659000000-67df975045e59fdfc5e0"}, "peaks": [[115.055634, 0.031465], [117.066582, 0.028698], [128.058319, 0.025868], [129.069794, 0.040623], [130.066772, 0.064894], [144.081421, 0.115117], [154.066956, 0.04905], [155.073212, 0.024686], [156.081482, 0.056393], [166.068085, 0.025462], [167.074219, 0.070074], [168.081451, 0.058948], [170.065552, 0.031298], [180.081955, 0.085015], [181.086899, 0.037942], [182.087982, 0.031578], [183.072052, 0.032863], [184.077545, 0.065045], [191.074417, 0.036588], [192.081375, 0.041446], [193.088501, 0.041331], [194.096695, 0.07019], [204.081558, 0.075288], [205.088211, 0.05253], [206.09668, 0.047499], [208.098328, 0.034253], [210.085739, 0.031131], [212.073441, 0.035258], [217.089676, 0.059493], [218.096329, 0.061606], [219.10141, 0.027867], [220.09613, 0.052726], [221.091217, 0.026432], [222.094681, 0.036522], [234.097031, 0.048322], [236.087387, 0.061277], [246.095016, 0.036796], [248.107727, 0.057732], [262.117798, 0.040369], [264.103516, 0.061017], [272.108704, 0.025583], [290.119446, 0.02513], [308.128754, 0.033502], [365.186127, 1.0], [365.346283, 0.029569], [366.190308, 0.400526]], "ms2_explained_intensity": 0.401}, {"metadata": {"COMPOUND_NAME": "Inaequalisine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "443.267000", "EXACTMASS": "443.269", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(C2)CC[C@]34[N@+]2(CC[C@@]3(C/C=C/C5=CC=C(O)C(OC)=C5)C6=CC=CC=C6N4)CC=C1", "INCHI": "InChI=1S/C29H34N2O2/c1-3-27-13-7-18-31(21-27)19-17-28(14-6-8-22-11-12-25(32)26(20-22)33-2)23-9-4-5-10-24(23)30-29(28,31)16-15-27/h4-13,20,30H,3,14-19,21H2,1-2H3/p+1/b8-6+/t27-,28+,29+,31+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474752", "EXTRACTSCAN": "193", "SCANS": "193", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "193", "FORMULA": "C29H35N2O2+", "INCHIAUX": "NQTHUXPTRCFUQT-ITFBXUQUSA-O", "SELFIES": "[C][C][C@][Branch1][C][C][C][C][C@][N@+1][Ring1][Branch1][Branch2][Ring2][#Branch1][C][C][C@@][Ring1][Branch1][Branch2][Ring1][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][C][C][=C][Ring2][Ring1][#C]", "SPLASH": "splash10-0f89-0900000000-6118207cfd23f73425af"}, "peaks": [[102.048546, 2598.335938], [103.056595, 354062.1875], [103.14769, 10316.450195], [104.059883, 29997.640625], [104.151855, 720.780579], [105.067116, 1282.406006], [107.051788, 473.42041], [107.074997, 1258.796021], [108.082993, 2161.344971], [110.098854, 725.957275], [122.098953, 2708.414062], [124.11454, 2869.123047], [130.068649, 1514.293945], [131.052155, 450691.6875], [131.154602, 18662.640625], [132.055588, 43123.789062], [132.158051, 823.744873], [133.059616, 2286.339111], [136.115402, 2712.852051], [138.130829, 806.496826], [143.076889, 1456.171021], [144.084061, 5465.149902], [145.086517, 716.365295], [156.084274, 1435.102051], [157.092285, 1049.262939], [158.100174, 3674.22998], [159.102417, 481.938202], [163.079376, 57131.960938], [164.082504, 6417.678223], [168.084885, 1044.547974], [170.100021, 1060.938965], [172.115601, 498.703491], [180.084915, 526.254822], [182.099136, 530.285889], [196.115921, 508.036285], [210.132263, 678.673828], [224.147797, 843.795471], [238.165482, 462.737213], [252.179672, 458.749603], [279.192993, 2412.069092], [280.197174, 592.329773], [281.208466, 25157.320312], [282.211823, 5577.751953], [283.218292, 734.470398], [443.281738, 549.828613], [445.2948, 452.359009]]}, {"metadata": {"COMPOUND_NAME": "Inaequalisine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "473.279000", "EXACTMASS": "473.28", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(C2)CC[C@]34[N@+]2(CC[C@@]3(C/C=C/C5=CC=C(O)C(OC)=C5)C6=CC=CC(OC)=C6N4)CC=C1", "INCHI": "InChI=1S/C30H36N2O3/c1-4-28-13-7-18-32(21-28)19-17-29(14-6-8-22-11-12-24(33)26(20-22)35-3)23-9-5-10-25(34-2)27(23)31-30(29,32)16-15-28/h5-13,20,31H,4,14-19,21H2,1-3H3/p+1/b8-6+/t28-,29+,30+,32+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474753", "EXTRACTSCAN": "194", "SCANS": "194", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "194", "FORMULA": "C30H37N2O3+", "INCHIAUX": "YPHRNWDOWQQWOC-SMTGBERPSA-O", "SELFIES": "[C][C][C@][Branch1][C][C][C][C][C@][N@+1][Ring1][Branch1][Branch2][Ring2][O][C][C][C@@][Ring1][Branch1][Branch2][Ring1][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring2][Ring1][#Branch2][C][C][=C][Ring2][Ring1][P]", "SPLASH": "splash10-0f89-0900000000-6118207cfd23f73425af"}, "peaks": [[102.048546, 2598.335938], [103.056595, 354062.1875], [103.14769, 10316.450195], [104.059883, 29997.640625], [104.151855, 720.780579], [105.067116, 1282.406006], [107.051788, 473.42041], [107.074997, 1258.796021], [108.082993, 2161.344971], [110.098854, 725.957275], [122.098953, 2708.414062], [124.11454, 2869.123047], [130.068649, 1514.293945], [131.052155, 450691.6875], [131.154602, 18662.640625], [132.055588, 43123.789062], [132.158051, 823.744873], [133.059616, 2286.339111], [136.115402, 2712.852051], [138.130829, 806.496826], [143.076889, 1456.171021], [144.084061, 5465.149902], [145.086517, 716.365295], [156.084274, 1435.102051], [157.092285, 1049.262939], [158.100174, 3674.22998], [159.102417, 481.938202], [163.079376, 57131.960938], [164.082504, 6417.678223], [168.084885, 1044.547974], [170.100021, 1060.938965], [172.115601, 498.703491], [180.084915, 526.254822], [182.099136, 530.285889], [196.115921, 508.036285], [210.132263, 678.673828], [224.147797, 843.795471], [238.165482, 462.737213], [252.179672, 458.749603], [279.192993, 2412.069092], [280.197174, 592.329773], [281.208466, 25157.320312], [282.211823, 5577.751953], [283.218292, 734.470398], [443.281738, 549.828613], [445.2948, 452.359009]]}, {"metadata": {"COMPOUND_NAME": "Iodomethylate-acetoxy-reserpiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "485.229000", "EXACTMASS": "485.228", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@]2([H])C[N+]3(C)CCC4(OC(C)=O)C5=CC(OC)=C(OC)C=C5N=C4[C@@]3([H])C[C@]2([H])C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C26H33N2O7/c1-14-17-12-28(3)8-7-26(35-15(2)29)19-10-22(31-4)23(32-5)11-20(19)27-24(26)21(28)9-16(17)18(13-34-14)25(30)33-6/h10-11,13-14,16-17,21H,7-9,12H2,1-6H3/q+1/t14-,16-,17-,21+,26?,28?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474754", "EXTRACTSCAN": "195", "SCANS": "195", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "195", "FORMULA": "C26H33N2O7+", "INCHIAUX": "GVFSZLPHMWGURR-LKRRZMMESA-N", "SELFIES": "[C][C@H1][C@][Branch1][C][H][C][N+1][Branch1][C][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][=C][Ring1][P][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][C][C@][Ring2][Ring1][N][Branch1][C][H][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring2][Branch1]", "SPLASH": "splash10-0403-0392100000-365a53c628e16068f9d7"}, "peaks": [[108.081093, 0.128446], [116.070587, 0.122664], [150.091934, 0.20917], [152.071152, 0.46394], [153.05452, 0.17213], [162.054382, 0.11274], [164.070557, 0.586305], [164.079147, 0.105912], [172.075333, 0.144652], [178.085495, 0.347987], [184.075348, 0.194924], [185.083542, 0.111687], [186.091751, 0.112305], [190.086166, 0.262846], [196.074585, 0.115826], [196.096878, 0.109187], [197.083221, 0.265669], [198.090652, 0.146337], [200.070297, 0.162004], [204.101395, 0.23169], [210.092072, 0.141861], [210.112259, 0.431741], [211.099564, 0.205334], [212.069427, 0.223949], [213.077942, 0.113472], [214.086304, 0.247212], [215.09433, 0.17499], [216.101379, 0.780526], [216.113754, 0.117629], [218.117065, 0.15312], [223.099289, 0.126946], [225.078217, 0.135648], [226.087021, 0.15431], [227.094498, 0.130806], [228.102158, 1.0], [228.11348, 0.156097], [229.096909, 0.12889], [230.11705, 0.284787], [238.086746, 0.138383], [240.101944, 0.890136], [240.125137, 0.149585], [241.097382, 0.23324], [242.116806, 0.472477], [243.112747, 0.230317], [246.114182, 0.110859], [254.118088, 0.22853], [255.112747, 0.218944], [256.120544, 0.187481], [257.128052, 0.495545], [257.138702, 0.105769], [269.12854, 0.181229], [271.144104, 0.418162], [282.112152, 0.31719], [282.123322, 0.117203], [283.144379, 0.27805], [293.128845, 0.213606], [295.106842, 0.206787], [295.144684, 0.136193], [307.143555, 0.226069], [309.159393, 0.154775], [310.107147, 0.172178], [310.128662, 0.249232], [310.134094, 0.109123], [321.15976, 0.134795], [323.10202, 0.147022], [323.176239, 0.309314], [335.138916, 0.113851], [339.13324, 0.165532], [351.169617, 0.150657], [353.150299, 0.187065], [363.132935, 0.120488], [367.165619, 0.204642], [393.181274, 0.106521], [395.159912, 0.459973], [395.172821, 0.127283], [409.174652, 0.329337], [410.182709, 0.19036], [411.191254, 0.447707], [411.203705, 0.12568], [425.206329, 0.277663], [427.187073, 0.220908]]}, {"metadata": {"COMPOUND_NAME": "N4-methyldeformodeacetylakuammiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "337.190000", "EXACTMASS": "337.191", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])C4=NC5=CC=CC=C5[C@]4([C@@H]2C(OC)=O)CC[N+]3(C)C\\1", "INCHI": "InChI=1S/C21H25N2O2/c1-4-13-12-23(2)10-9-21-15-7-5-6-8-16(15)22-19(21)17(23)11-14(13)18(21)20(24)25-3/h4-8,14,17-18H,9-12H2,1-3H3/q+1/b13-4-/t14?,17-,18-,21?,23?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474755", "EXTRACTSCAN": "196", "SCANS": "196", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "196", "FORMULA": "C21H25N2O2+", "INCHIAUX": "YHAODZDLOYAAKN-ZKJYNQMRSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][Branch1][#Branch2][C@@H1][Ring1][=C][C][Branch1][Ring1][O][C][=O][C][C][N+1][Ring2][Ring1][Ring1][Branch1][C][C][C][-\\Ring2][Ring1][Branch2]", "SPLASH": "splash10-05ur-0790000000-dfc3ddfd79d6c53799e0"}, "peaks": [[103.053917, 0.034485], [105.069847, 0.065992], [107.072792, 0.066396], [108.080704, 0.061372], [115.05407, 0.06636], [120.080688, 0.092925], [121.088539, 0.039689], [122.096298, 0.134717], [122.103683, 0.026266], [127.05394, 0.029531], [128.049332, 0.038068], [128.061646, 0.037908], [129.069687, 0.102387], [130.064926, 0.161125], [130.072311, 0.031425], [132.080811, 0.025252], [134.096481, 0.036035], [136.111938, 0.036809], [142.064972, 0.080718], [143.072922, 0.100153], [144.080734, 0.110605], [152.062027, 0.025904], [154.065048, 0.257601], [154.073364, 0.044057], [155.07283, 0.093628], [156.080795, 0.175754], [156.088242, 0.033919], [157.088791, 0.04161], [165.069611, 0.050329], [166.065018, 0.1595], [166.074188, 0.034656], [167.072906, 0.508211], [167.081711, 0.078531], [168.080444, 0.284216], [168.088654, 0.055187], [169.075851, 0.071488], [169.087158, 0.036894], [170.05983, 0.057376], [170.095642, 0.051141], [171.091751, 0.036671], [178.064514, 0.035229], [178.077408, 0.050634], [179.072937, 0.066628], [179.084518, 0.03154], [180.080658, 0.635427], [180.089615, 0.090641], [180.110916, 0.030422], [181.088104, 0.259293], [181.096497, 0.049669], [182.083405, 0.121703], [182.095795, 0.170093], [182.104736, 0.039889], [183.091537, 0.736275], [183.099747, 0.159058], [183.122498, 0.037427], [191.0728, 0.226639], [191.082184, 0.050777], [192.080597, 0.32485], [192.089539, 0.063149], [193.088455, 0.372422], [193.097794, 0.075733], [194.059982, 0.076254], [194.096207, 0.31885], [194.10463, 0.063815], [195.0914, 0.161336], [195.102112, 0.068438], [196.09935, 0.202347], [196.109543, 0.056024], [197.107147, 0.133395], [197.115845, 0.032155], [198.114929, 0.059314], [202.085022, 0.030848], [204.080734, 0.686107], [204.089798, 0.096941], [204.113266, 0.035397], [205.088394, 0.509031], [205.097458, 0.085974], [205.121155, 0.029334], [206.096237, 0.952136], [206.10524, 0.10602], [206.129166, 0.041372], [207.091324, 0.072277], [207.112747, 0.039895], [208.075439, 0.098688], [208.111542, 0.20714], [208.120972, 0.038104], [209.10701, 0.04704], [211.122543, 0.032055], [216.080826, 0.026717], [217.088425, 0.23564], [217.098206, 0.047298], [218.096268, 0.639299], [218.105453, 0.090487], [218.125015, 0.030416], [219.103897, 0.323782], [219.113602, 0.06165], [220.075394, 0.115147], [220.084854, 0.025113], [220.111832, 1.0], [220.120483, 0.110536], [220.145508, 0.043062], [221.107208, 0.105347], [221.128708, 0.034349], [222.091385, 0.026616], [222.126938, 0.102604], [222.136963, 0.026259], [223.122925, 0.106054], [223.132019, 0.026469], [230.095978, 0.100099], [230.10434, 0.026078], [231.103836, 0.16003], [231.113373, 0.032074], [232.075333, 0.026306], [232.111877, 0.312832], [232.12117, 0.053153], [233.083176, 0.122884], [233.092682, 0.029746], [233.107132, 0.1099], [233.118652, 0.097431], [234.091064, 0.040842], [234.114243, 0.048739], [234.127472, 0.565108], [234.137527, 0.08511], [234.162506, 0.02946], [235.122742, 0.090774], [236.142944, 0.085242], [238.085999, 0.026929], [244.111923, 0.029769], [246.09137, 0.059518], [246.127289, 0.080205], [247.098541, 0.036515], [247.122787, 0.157852], [247.132538, 0.036458], [248.106644, 0.123867], [248.130386, 0.06488], [248.142868, 0.070569], [249.138458, 0.080635], [250.085846, 0.027187], [261.138306, 0.095212], [262.122101, 0.025097], [262.146149, 0.032939], [263.153931, 0.078374], [264.101318, 0.025469], [277.169556, 0.05854], [294.148621, 0.046238], [337.190918, 0.025133]]}, {"metadata": {"COMPOUND_NAME": "Isocarapanaubine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "429.202000", "EXACTMASS": "428.195", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]([C@]1(C2=C3)C(O)=NC2=CC(OC)=C3OC)(C4)N(CC1)C[C@@]5([C@]4(C(C(OC)=O)=CO[C@]5(C)[H])[H])[H]", "INCHI": "InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474757", "EXTRACTSCAN": "198", "SCANS": "198", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "198", "FORMULA": "C23H28N2O6", "INCHIAUX": "QIZNWMMOECVGAP-UHFFFAOYSA-N", "SELFIES": "[H][C@@][Branch2][Ring1][=Branch2][C@][Branch1][Ring1][C][=C][C][Branch1][C][O][=N][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][Branch1][C][C][N][Branch1][=Branch1][C][C][Ring2][Ring1][C][C][C@@][Branch2][Ring1][#Branch2][C@][Ring1][#Branch1][Branch2][Ring1][Ring1][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][C@][Ring1][#Branch2][Branch1][C][C][H][H][H]", "SPLASH": "splash10-007x-0790000000-9c962a0f06ce4dce180b"}, "peaks": [[108.080719, 0.191886], [124.039185, 0.065884], [134.060638, 0.071693], [144.044785, 0.076975], [146.059998, 0.227663], [147.067963, 0.07787], [158.059952, 0.064342], [160.075623, 0.097275], [161.08345, 0.145337], [162.054703, 0.174463], [174.055099, 0.291392], [175.062897, 0.14424], [176.070358, 0.141075], [177.078384, 0.082115], [186.054962, 0.061547], [187.062988, 0.10415], [188.070679, 0.096377], [189.0784, 0.742411], [189.087494, 0.090511], [190.049713, 0.366244], [190.086075, 0.345416], [192.065643, 0.395277], [192.101608, 0.124019], [202.086548, 0.087488], [202.110153, 0.070733], [203.057587, 0.072993], [204.065613, 0.301988], [205.07341, 0.405235], [215.08139, 0.149329], [216.089478, 0.196032], [218.081207, 0.496197], [218.091476, 0.068219], [219.088455, 0.066632], [220.096878, 0.568674], [220.10675, 0.071353], [229.097061, 0.147368], [230.104843, 1.0], [230.115799, 0.156839], [231.076355, 0.096149], [232.096512, 0.122601], [233.128555, 0.115824], [245.091263, 0.060861], [246.09967, 0.145822], [259.10791, 0.079282], [261.123352, 0.18898], [273.12326, 0.071172], [311.139252, 0.069631]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Isocorynoxine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "385.212000", "EXACTMASS": "384.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1NC2=CC=CC=C2C13[C@@](C[C@H](/C(C(OC)=O)=C\\OC)[C@H](CC)C4)([H])N4CC3", "INCHI": "InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474758", "EXTRACTSCAN": "199", "SCANS": "199", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "199", "FORMULA": "C22H28N2O4", "INCHIAUX": "DAXYUDFNWXHGBE-RCFOJTTRSA-N", "SELFIES": "[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C@@][Branch2][Ring1][#Branch1][C][C@H1][Branch1][=N][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C][C@H1][Branch1][Ring1][C][C][C][Branch1][C][H][N][Ring1][Ring1][C][C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-03e9-0900000000-e5c7b3d76ea7d5f8f8c3"}, "peaks": [[105.069756, 0.032519], [108.080795, 0.093578], [110.096413, 0.45393], [110.103714, 0.044617], [115.054245, 0.215814], [116.049446, 0.033293], [117.057274, 0.193294], [118.065201, 0.161166], [123.080444, 0.046053], [124.112076, 0.033862], [129.054779, 0.044574], [130.065155, 0.081915], [132.044418, 0.384851], [132.05249, 0.038445], [132.080933, 0.610578], [132.088577, 0.059706], [138.054962, 0.032045], [139.075348, 0.042492], [140.049408, 0.040034], [142.065155, 0.542372], [142.073181, 0.053701], [144.080933, 0.109712], [158.060043, 0.041698], [160.07576, 1.0], [160.084106, 0.083112], [162.091415, 0.032643], [172.075836, 0.03389], [187.086502, 0.106804], [213.102188, 0.027986], [241.133484, 0.066655]], "ms2_explained_intensity": 0.9906}, {"metadata": {"COMPOUND_NAME": "Isomalindine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "304.181000", "EXACTMASS": "304.181", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[N@+]1(CC2)[C@](CC(C=CN=C3)=C3[C@H]1C)([H])C4=C2C5=CC=CC=C5N4", "INCHI": "InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1/t13-,19+,23-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474759", "EXTRACTSCAN": "200", "SCANS": "200", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "200", "FORMULA": "C20H22N3+", "INCHIAUX": "KXNXUEUDDUKJMK-DEWVYBRMSA-N", "SELFIES": "[C][N@+1][Branch1][Ring1][C][C][C@][Branch1][S][C][C][Branch1][Branch1][C][=C][N][=C][=C][Ring1][C][C@H1][Ring1][N][C][Branch1][C][H][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-001v-0950000000-38a1629b0e7a63759c1e"}, "peaks": [[102.045044, 0.034863], [103.053909, 0.175047], [115.053238, 0.133653], [116.055862, 0.045839], [117.059029, 0.223296], [118.063927, 0.092759], [127.053459, 0.055346], [128.05159, 0.139145], [129.062256, 0.063378], [130.064606, 0.872708], [131.070358, 0.231601], [132.079269, 0.100503], [142.064194, 0.085425], [143.071991, 0.235913], [144.079834, 0.51425], [145.082886, 0.078511], [154.064209, 0.089846], [155.066879, 0.044846], [156.079102, 0.068915], [158.086594, 0.062954], [159.091171, 0.066632], [167.071243, 0.054367], [168.076996, 0.062907], [169.076233, 0.099428], [170.082657, 0.053336], [173.106293, 0.03414], [183.090363, 0.125986], [184.095459, 0.036002], [185.106201, 1.0], [186.109848, 0.143738], [203.071793, 0.035212], [204.079468, 0.094481], [205.083817, 0.029022], [216.078857, 0.037312], [217.087067, 0.110591], [218.091187, 0.101336], [219.093491, 0.051364], [229.077591, 0.043825], [230.085129, 0.070604], [231.090729, 0.350719], [232.096527, 0.117931], [233.104904, 0.042427], [242.084229, 0.025115], [243.09082, 0.130172], [244.098679, 0.131284], [245.106125, 0.594559], [246.112488, 0.395905], [247.117569, 0.078257], [256.097961, 0.045941], [257.105438, 0.067057], [258.11264, 0.046055], [259.121185, 0.053346], [261.137207, 0.284251], [262.140625, 0.070658], [273.136444, 0.048931], [304.17807, 0.03464]]}, {"metadata": {"COMPOUND_NAME": "Isomethuenine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.181000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(C[C@]2([H])CC(C3=CC=CC=C3N4)=C4C(C[C@@]/12[H])=O)C", "INCHI": "InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474760", "EXTRACTSCAN": "201", "SCANS": "201", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "201", "FORMULA": "C19H22N2O", "INCHIAUX": "GCVROCDNUNQXAD-GDJCJWFOSA-N", "SELFIES": "[C][/C][=C][C][N][Branch2][Ring2][C][C][C@][Branch1][C][H][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][C][C][Branch1][=Branch2][C][C@@][-/Ring2][Ring1][Ring1][Ring1][#C][H][=O][C]", "SPLASH": "splash10-001i-0900000000-46a0185cdb3c2e5e7657"}, "peaks": [[101.038185, 0.051644], [103.053955, 0.150865], [105.069519, 0.026109], [106.064842, 0.044636], [108.080605, 0.079657], [109.08828, 0.068332], [115.054092, 0.095058], [117.057045, 0.062989], [117.069305, 0.032157], [124.111862, 0.02694], [127.054306, 0.058683], [128.049271, 0.222254], [128.060974, 0.076054], [129.069687, 0.100459], [130.064941, 1.0], [130.072205, 0.132966], [130.087616, 0.058769], [141.069702, 0.030323], [142.065094, 0.02612], [143.072586, 0.10833], [144.080612, 0.179627], [144.088242, 0.038609], [152.061874, 0.025223], [154.065002, 0.165192], [154.073044, 0.035466], [155.072876, 0.073219], [156.080582, 0.069194], [158.059814, 0.032092], [166.064804, 0.043752], [167.072815, 0.493896], [167.081299, 0.091301], [167.101501, 0.025019], [168.080658, 0.275833], [168.088928, 0.053031], [172.075455, 0.02666], [180.080551, 0.410447], [180.089005, 0.079585], [181.088364, 0.109611], [181.097443, 0.025038], [182.096207, 0.057488], [183.067703, 0.036173], [191.072922, 0.043971], [192.080627, 0.064319], [193.088577, 0.08087], [194.096252, 0.230377], [194.104721, 0.040826], [196.075867, 0.085862], [204.080597, 0.100205], [205.088455, 0.057855], [206.096222, 0.125197], [206.105637, 0.026141], [207.103546, 0.031689], [208.112183, 0.035163], [217.088791, 0.026986], [218.096405, 0.032304], [220.111862, 0.047101], [222.091248, 0.031349]], "ms2_explained_intensity": 0.8964}, {"metadata": {"COMPOUND_NAME": "Isomitraphylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.180000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474761", "EXTRACTSCAN": "202", "SCANS": "202", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "202", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-NWQITLLVSA-N", "SELFIES": "[C][C@H1][C@H1][C][N][C][C][C@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-01q9-0900000000-d98aba514800f0350a6f"}, "peaks": [[104.049149, 0.027271], [105.069931, 0.040178], [108.080704, 0.081774], [109.052086, 0.044858], [115.054237, 0.288448], [115.062065, 0.030047], [116.049362, 0.042905], [117.057396, 0.236833], [117.065453, 0.025615], [118.065094, 0.18099], [122.023514, 0.03848], [124.039352, 0.184132], [130.06514, 0.170291], [131.073334, 0.027622], [132.044464, 0.549467], [132.052292, 0.061126], [132.080917, 0.755534], [132.088882, 0.087311], [132.106079, 0.026828], [140.049591, 0.058233], [142.065308, 0.634033], [142.073517, 0.070207], [144.044525, 0.030569], [145.052475, 0.026882], [158.060135, 0.092188], [159.067963, 0.041376], [159.091995, 0.029029], [160.075851, 1.0], [160.084442, 0.100563], [178.085968, 0.038724], [187.086777, 0.156086], [201.102493, 0.054709]], "ms2_explained_intensity": 0.9949}, {"metadata": {"COMPOUND_NAME": "Isoreserpiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "413.206000", "EXACTMASS": "412.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]2CN3CCC4=C(NC5=CC(OC)=C(OC)C=C45)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474762", "EXTRACTSCAN": "203", "SCANS": "203", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "203", "FORMULA": "C23H28N2O5", "INCHIAUX": "FGWJRZQNNZVCHR-HAHWVIBASA-N", "SELFIES": "[C][C@H1][C@@H1][C][N][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][#Branch2][C@@H1][Ring1][P][C][C@@H1][Ring2][Ring1][Branch1][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][=N]", "SPLASH": "splash10-0h99-0920000000-58435dee26a2a032434c"}, "peaks": [[108.080765, 0.034431], [115.054344, 0.03375], [130.065048, 0.05751], [132.080978, 0.042113], [142.065262, 0.032908], [143.073059, 0.164698], [144.080826, 0.192264], [146.060059, 0.142676], [158.060211, 0.368915], [158.068802, 0.040657], [159.067596, 0.060151], [160.075867, 0.653633], [160.084259, 0.065347], [162.091446, 0.083317], [171.067917, 0.09038], [172.075668, 0.108386], [173.083649, 1.0], [173.09259, 0.080039], [173.114532, 0.032532], [174.055084, 0.229877], [174.06427, 0.027291], [174.090698, 0.04302], [184.07605, 0.030573], [186.091278, 0.042012], [188.070801, 0.450575], [188.080154, 0.050402], [189.078506, 0.498509], [189.087997, 0.051809], [190.086136, 0.051636], [200.070587, 0.028717], [202.08606, 0.043432], [203.094101, 0.030726], [204.102097, 0.743871], [204.111237, 0.072905], [214.086609, 0.03625], [216.102295, 0.038176], [222.112244, 0.038688], [230.118011, 0.032098]], "ms2_explained_intensity": 0.9944}, {"metadata": {"COMPOUND_NAME": "Isoretuline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.207000", "EXACTMASS": "338.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(CN1CC2)\\[C@H]3[C@@H](CO)[C@]4([H])N(C(C)=O)C5=CC=CC=C5[C@]42[C@@H]1C3", "INCHI": "InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16+,19-,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474763", "EXTRACTSCAN": "204", "SCANS": "204", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "204", "FORMULA": "C21H26N2O2", "INCHIAUX": "IJTKEUDLEABZCZ-YVBRLKKJSA-N", "SELFIES": "[C][/C][=C][Branch1][Branch1][C][N][C][C][\\C@H1][C@@H1][Branch1][Ring1][C][O][C@][Branch1][C][H][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=N][Ring2][Ring1][C][C@@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring1]", "SPLASH": "splash10-0006-0911000000-98c6c841cede88fa8bc7"}, "peaks": [[103.053879, 0.028799], [105.069572, 0.028658], [106.065338, 0.109697], [108.080658, 0.142357], [110.096497, 0.140753], [111.080467, 0.045726], [115.053963, 0.070999], [117.06665, 0.120745], [118.065788, 0.056138], [119.083313, 0.02915], [120.081329, 0.035334], [127.054085, 0.059041], [128.056885, 0.044613], [129.067505, 0.032299], [130.065125, 0.212106], [131.072693, 0.03252], [132.08046, 0.048967], [143.073074, 0.132797], [144.080322, 1.0], [144.186249, 0.05412], [145.08461, 0.112879], [154.065369, 0.037574], [156.080292, 0.075144], [157.087189, 0.031312], [158.095062, 0.057836], [167.073044, 0.08412], [168.080093, 0.101122], [169.082687, 0.047122], [170.094986, 0.050152], [171.093979, 0.02913], [180.08049, 0.117391], [181.086975, 0.058479], [182.095062, 0.07162], [186.092194, 0.048279], [193.088348, 0.040853], [194.095703, 0.092486], [195.10141, 0.043447], [196.110703, 0.046274], [204.081146, 0.027691], [206.095764, 0.041217], [207.101929, 0.031623], [208.110901, 0.062137], [209.116379, 0.029709], [210.125824, 0.037148], [218.095474, 0.027956], [220.111008, 0.037182], [224.141159, 0.029706], [234.126236, 0.03017], [236.142212, 0.039972], [250.156738, 0.035489], [268.167847, 0.031992], [321.195038, 0.029963], [339.206116, 0.240089], [340.209045, 0.066895], [341.221649, 0.235955]], "ms2_explained_intensity": 0.7932}, {"metadata": {"COMPOUND_NAME": "Isorhynchophylline.mgf", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "385.212000", "EXACTMASS": "384.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@@H]2C[C@@H]1/C(C(OC)=O)=C\\OC", "INCHI": "InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474764", "EXTRACTSCAN": "205", "SCANS": "205", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "205", "FORMULA": "C22H28N2O4", "INCHIAUX": "DAXYUDFNWXHGBE-VKCGGMIFSA-N", "SELFIES": "[C][C][C@H1][C][N][C][C][C@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C]", "SPLASH": "splash10-03ec-0900000000-13962dca65e33e83d035"}, "peaks": [[105.069794, 0.034909], [108.080673, 0.205001], [110.096207, 0.224941], [110.103615, 0.026362], [111.044083, 0.032072], [115.054085, 0.19677], [116.0495, 0.033334], [117.057137, 0.156978], [118.064995, 0.151588], [122.09626, 0.027819], [123.080391, 0.038264], [124.111946, 0.027923], [129.054474, 0.04307], [130.064926, 0.231038], [132.044373, 0.342245], [132.052505, 0.039577], [132.08078, 0.534052], [132.088562, 0.059438], [140.049316, 0.035007], [142.064941, 0.476432], [142.073166, 0.053691], [144.080811, 0.143458], [154.064987, 0.051991], [158.059937, 0.168115], [159.067535, 0.032506], [159.0914, 0.042681], [160.075623, 1.0], [160.084274, 0.10253], [172.075699, 0.089379], [187.086533, 0.286013], [187.096252, 0.034376], [213.102219, 0.075252], [237.102066, 0.041401], [241.133377, 0.234392], [241.1436, 0.030816], [265.13327, 0.043536], [267.14917, 0.041027]], "ms2_explained_intensity": 0.9951}, {"metadata": {"COMPOUND_NAME": "Isorotundifoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "401.207000", "EXACTMASS": "400.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1CN2CC[C@@]3(C4=C(NC3=O)C=CC=C4O)[C@@H]2C[C@@H]1/C(C(OC)=O)=C\\OC", "INCHI": "InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474765", "EXTRACTSCAN": "206", "SCANS": "206", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "206", "FORMULA": "C22H28N2O5", "INCHIAUX": "IXWWTVSMMIIIFZ-JCIDKMOXSA-N", "SELFIES": "[C][C][C@H1][C][N][C][C][C@@][Branch1][P][C][=C][Branch1][=Branch1][N][C][Ring1][Branch1][=O][C][=C][C][=C][Ring1][=Branch2][O][C@@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C]", "SPLASH": "splash10-0032-0900000000-645a2bf2b96e90679b61"}, "peaks": [[103.054085, 0.159932], [108.080856, 0.11515], [110.096344, 0.381276], [110.103622, 0.036592], [120.080757, 0.135258], [124.11187, 0.032881], [129.054535, 0.10603], [130.06517, 0.352069], [130.0728, 0.03944], [131.049164, 0.071373], [133.052292, 0.135411], [134.060013, 0.147206], [139.075226, 0.038046], [146.060181, 0.039514], [148.039246, 0.493672], [148.047424, 0.052294], [148.075623, 0.50715], [148.084503, 0.048542], [158.060043, 0.397295], [158.068924, 0.043875], [160.0755, 0.065592], [161.046906, 0.057762], [170.059937, 0.027651], [174.054993, 0.0321], [176.070618, 1.0], [176.07933, 0.089115], [176.101486, 0.033926], [188.07045, 0.046342], [203.081741, 0.024836], [229.09668, 0.029857], [285.159302, 0.030059]], "ms2_explained_intensity": 0.9852}, {"metadata": {"COMPOUND_NAME": "Isostrychnine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "335.175000", "EXACTMASS": "334.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1CCC2=C(/C(C3)=C\\CO)C[C@H](N3CC4)[C@@]54C6=CC=CC=C6N1[C@]52[H]", "INCHI": "InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-4,7,18,20,24H,5-6,8-12H2/b13-7-/t18-,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474766", "EXTRACTSCAN": "207", "SCANS": "207", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "207", "FORMULA": "C21H22N2O2", "INCHIAUX": "BBMRPYMJUQZPKZ-MFIYTLHNSA-N", "SELFIES": "[O][=C][C][C][C][=C][Branch1][Branch2][/C][Branch1][C][C][=C][\\C][O][C][C@H1][Branch1][=Branch1][N][Ring1][#Branch1][C][C][C@][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C@][Ring1][=Branch2][Ring2][Ring1][Branch1][H]", "SPLASH": "splash10-000i-0593000000-0064e18a4e900b57cfbf"}, "peaks": [[103.054649, 0.031883], [105.069267, 0.034088], [106.065987, 0.047429], [115.053993, 0.091255], [116.057045, 0.030009], [117.065544, 0.060904], [118.065544, 0.032594], [122.060585, 0.025902], [127.054375, 0.032769], [128.057526, 0.064123], [129.068848, 0.049152], [130.065735, 0.107866], [142.066666, 0.028796], [143.074707, 0.040428], [144.080383, 0.099839], [152.061371, 0.030863], [154.065979, 0.058179], [156.080307, 0.03728], [165.069672, 0.059799], [166.068527, 0.038412], [167.073013, 0.136459], [168.07962, 0.077053], [169.079712, 0.045893], [178.074829, 0.047555], [179.078156, 0.040062], [180.080872, 0.108538], [181.086441, 0.04107], [182.092422, 0.034484], [184.079193, 0.025444], [190.070007, 0.02977], [191.073715, 0.157496], [192.080139, 0.156509], [193.08815, 0.084457], [194.095383, 0.074636], [196.080765, 0.03333], [198.091309, 0.035442], [202.075699, 0.042953], [203.077011, 0.045921], [204.080933, 0.308713], [205.086761, 0.152328], [206.094559, 0.116779], [207.100021, 0.039862], [208.106018, 0.030593], [216.081192, 0.094692], [217.088593, 0.303746], [218.094849, 0.217614], [219.097244, 0.093957], [220.083267, 0.262347], [221.088165, 0.078985], [222.092255, 0.094694], [228.080978, 0.084471], [229.087433, 0.060926], [230.096176, 0.141619], [231.101517, 0.103851], [232.104523, 0.122995], [233.099869, 0.066678], [234.097076, 0.079864], [235.102219, 0.032822], [241.088669, 0.049155], [242.096008, 0.055584], [243.102188, 0.054304], [244.110153, 0.082503], [245.111603, 0.050312], [246.104156, 0.118337], [247.113647, 0.062444], [248.1082, 0.096291], [257.08847, 0.068451], [258.096008, 0.049583], [259.104004, 0.035494], [260.110504, 0.057078], [261.114197, 0.029616], [262.122467, 0.052795], [272.107361, 0.117353], [273.110016, 0.049034], [274.120605, 0.068892], [275.124756, 0.028918], [289.13504, 0.032293], [317.16452, 0.025366], [335.175323, 1.0], [336.178589, 0.276188]], "ms2_explained_intensity": 0.591}, {"metadata": {"COMPOUND_NAME": "Isostrychnopentamine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.354000", "EXACTMASS": "549.347", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@](C[C@@]3([H])C4=C(C(C=CC=C5)=C5N4)CCN3C)([H])[C@](C=C)([H])C1)C6=C2C7=CC=C(O)C([C@@]8([H])N(C)CCC8)=C7N6", "INCHI": "InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28-,29-,30-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474767", "EXTRACTSCAN": "208", "SCANS": "208", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "208", "FORMULA": "C35H43N5O", "INCHIAUX": "PHLJPJICTIGOKC-RZVVXSKCSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring2][P][C][C@@][Branch2][Ring1][=N][C][C@@][Branch1][C][H][C][=C][Branch1][=C][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][C][C][N][Ring1][=C][C][Branch1][C][H][C@][Branch1][Ring1][C][=C][Branch1][C][H][C][Ring2][Ring1][O][C][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][C@@][Branch1][C][H][N][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N][Ring1][P]", "SPLASH": "splash10-01oy-0592000000-5655dbb95f82aff62616"}, "peaks": [[120.080856, 0.098179], [122.095444, 0.064115], [129.069641, 0.025428], [130.066162, 0.076283], [131.070724, 0.028162], [132.079987, 0.0258], [134.096222, 0.038234], [143.073288, 0.027442], [144.080795, 0.198102], [145.08548, 0.034528], [156.081131, 0.086382], [157.085999, 0.027723], [158.095764, 0.067358], [159.088409, 0.036543], [167.073761, 0.035057], [168.081589, 0.05879], [169.08287, 0.031303], [170.058853, 0.024631], [170.09404, 0.042833], [172.07634, 0.093326], [173.081161, 0.039238], [174.091675, 0.034946], [180.077942, 0.026948], [182.095734, 0.039304], [184.097504, 0.034355], [185.108612, 0.042959], [186.093109, 0.212348], [187.09758, 0.075636], [194.097382, 0.04462], [196.077545, 0.187971], [196.108475, 0.031429], [197.083649, 0.722724], [197.205917, 0.027797], [198.088455, 0.274985], [199.095749, 0.045786], [200.106552, 0.15297], [201.110947, 0.044186], [208.111465, 0.049122], [210.093094, 0.035937], [211.096008, 0.02964], [212.108475, 0.543658], [213.112045, 0.260076], [214.122742, 0.26255], [215.127823, 0.109573], [217.134338, 0.394159], [218.136581, 0.15677], [224.110931, 0.029993], [238.124207, 0.029281], [241.132706, 0.052998], [242.136688, 0.033469], [243.149918, 1.0], [243.285782, 0.042974], [244.153183, 0.468031], [245.16507, 0.345067], [246.169327, 0.164385], [265.169128, 0.045822], [266.171173, 0.029651], [277.139374, 0.027077], [277.164276, 0.05013], [278.169403, 0.039138], [291.151459, 0.033812], [292.155243, 0.024572], [298.19223, 0.048611], [303.147491, 0.028565], [304.155457, 0.037205], [305.164764, 0.024753], [318.162628, 0.02666], [319.184479, 0.046446], [320.184906, 0.043304], [320.209442, 0.037839], [321.214844, 0.03423], [350.223694, 0.344824], [351.227081, 0.324461], [352.234741, 0.060381], [353.241364, 0.036093], [477.276031, 0.032034], [507.31546, 0.042197], [508.314728, 0.092417], [520.314148, 0.045012], [550.354431, 0.036048], [551.358582, 0.104385]], "ms2_explained_intensity": 0.8136}, {"metadata": {"COMPOUND_NAME": "Isosungucine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "635.338000", "EXACTMASS": "634.331", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@H](C[C@@H]2N1CC3)C([C@@]4([H])[C@]23C5=CC=CC=C5N46)=CC([C@@]7([H])C[C@]89C%10=CC=CC=C%10N(C(C=C%11)=O)[C@@]8([H])[C@]%11([H])[C@H]%12C[C@@H]9N7C/C%12=C/C)C6=O", "INCHI": "InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-14,17,25-27,29,34-36,38-39H,15-16,18-22H2,1-2H3/b23-3-,24-4-/t25-,26-,27-,29?,34+,35-,36-,38-,39-,41+,42+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474768", "EXTRACTSCAN": "209", "SCANS": "209", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "209", "FORMULA": "C42H42N4O2", "INCHIAUX": "CLTKURJLSGQYAV-MGVOARHGSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@H1][Branch1][Branch2][C][C@@H1][N][Ring1][Branch1][C][C][C][Branch2][Ring1][Branch1][C@@][Branch1][C][H][C@][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][=C][C][Branch2][Branch1][Ring2][C@@][Branch1][C][H][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][C][=C][=O][C@@][Ring1][=N][Branch1][C][H][C@][Ring1][Branch1][Branch1][C][H][C@H1][C][C@@H1][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1][C][/C][Ring1][=Branch1][=C][/C][C][Ring2][Ring1][#C][=O]", "SPLASH": "splash10-000i-0030019000-4a5ab5f9b8429531b54b"}, "peaks": [[108.080864, 0.059051], [122.09671, 0.038441], [144.08078, 0.030161], [220.079865, 0.08123], [221.083572, 0.048216], [222.09314, 0.039429], [232.109253, 0.037748], [233.107391, 0.026807], [234.095078, 0.040037], [236.111221, 0.028799], [248.115265, 0.02471], [274.123596, 0.095093], [275.127228, 0.074241], [317.165741, 0.036069], [318.168945, 0.030653], [345.194061, 0.029936], [514.248718, 0.05317], [515.252625, 0.143281], [516.257019, 0.027422], [635.340515, 0.098803], [636.341125, 1.0], [637.345215, 0.253708]], "ms2_explained_intensity": 0.3218}, {"metadata": {"COMPOUND_NAME": "Jerantinine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.197000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1([C@@]23[H])C=CCN3CC[C@]42C5=CC(O)=C(OC)C=C5NC4=C(C(OC)=O)C1", "INCHI": "InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474769", "EXTRACTSCAN": "210", "SCANS": "210", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "210", "FORMULA": "C22H26N2O4", "INCHIAUX": "QRYQVCQRVMGDEO-FKBYEOEOSA-N", "SELFIES": "[C][C][C@][Branch1][Ring1][C@][H][C][=C][C][N][Ring1][=Branch1][C][C][C@@][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][N][C][Ring1][N][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring2][Ring1][O]", "SPLASH": "splash10-0w2a-0960000000-a034b4547a6b818937cd"}, "peaks": [[103.054222, 0.045893], [105.069717, 0.06637], [106.064995, 0.285063], [106.07148, 0.058643], [107.0728, 0.167343], [107.084305, 0.041299], [108.08036, 0.380064], [108.088867, 0.062007], [115.053146, 0.044377], [116.062256, 0.042809], [117.057617, 0.042084], [117.069191, 0.037333], [118.065697, 0.064904], [119.072647, 0.076585], [120.080559, 0.116686], [120.085007, 0.029664], [121.08857, 0.111872], [122.096275, 0.163937], [122.102898, 0.034402], [127.054558, 0.086863], [128.049561, 0.07675], [128.062546, 0.027624], [129.069931, 0.045647], [130.064484, 0.171242], [130.071594, 0.041184], [132.044357, 0.03378], [132.080246, 0.046897], [133.052246, 0.028429], [134.096497, 0.234411], [134.104721, 0.046025], [136.111984, 0.335023], [136.120239, 0.063115], [142.065292, 0.110673], [143.072876, 0.113236], [143.079376, 0.04885], [144.080826, 0.062042], [145.087952, 0.065333], [146.060654, 0.054096], [146.097198, 0.054298], [147.067795, 0.078934], [154.064774, 0.823451], [154.071655, 0.159262], [154.083359, 0.036378], [154.092804, 0.039692], [156.043808, 0.039027], [156.080261, 0.205911], [156.088715, 0.048765], [158.059326, 0.160424], [158.067322, 0.037994], [158.097992, 0.035093], [159.06694, 0.061229], [160.074997, 0.061061], [161.046616, 0.056773], [161.058716, 0.049276], [162.054169, 0.028269], [162.09259, 0.028584], [170.059784, 0.186087], [170.068924, 0.041664], [171.067688, 0.60247], [171.077744, 0.094286], [171.087021, 0.03114], [171.097168, 0.030869], [172.075226, 0.164389], [173.082916, 0.11284], [173.091385, 0.032082], [174.054688, 0.216703], [174.065002, 0.047099], [174.079849, 0.03693], [174.091034, 0.073947], [175.062805, 0.072697], [176.07045, 0.095712], [182.059967, 0.625236], [182.067642, 0.109962], [182.082306, 0.034813], [182.092499, 0.027992], [184.037109, 0.041085], [184.075745, 0.250442], [184.083405, 0.035179], [184.087708, 0.028479], [185.046387, 0.075587], [186.055435, 0.168808], [187.026627, 0.034042], [187.061859, 0.269569], [187.070938, 0.054535], [187.083679, 0.031517], [188.071091, 0.153737], [188.080582, 0.03708], [189.078125, 0.049679], [190.086151, 0.107679], [198.054871, 0.103935], [199.062531, 1.0], [199.071396, 0.214531], [199.084686, 0.04506], [199.095886, 0.046356], [200.069748, 0.268898], [200.079468, 0.065202], [201.041351, 0.048096], [201.078506, 0.460241], [201.089355, 0.073396], [202.049973, 0.206517], [202.059509, 0.039801], [202.086212, 0.234323], [202.096405, 0.041666], [205.087708, 0.030937], [206.0802, 0.031706], [210.054733, 0.351234], [210.06488, 0.060657], [210.091095, 0.040712], [212.070084, 0.047869], [213.065231, 0.03634], [213.077606, 0.039637], [214.07341, 0.043856], [214.085541, 0.572253], [214.09639, 0.100482], [214.107986, 0.028515], [215.081177, 0.047571], [215.092804, 0.047152], [216.065582, 0.109671], [216.101181, 0.196117], [216.111603, 0.038884], [217.097427, 0.034743], [220.074814, 0.032134], [222.091385, 0.038271], [226.084137, 0.028659], [227.057053, 0.265312], [227.066208, 0.063493], [227.080063, 0.034409], [229.072159, 0.045141], [234.092484, 0.038597], [234.128967, 0.035419], [237.101913, 0.028888], [239.079681, 0.055395], [239.118958, 0.034476], [240.102386, 0.027683], [241.060104, 0.057073], [241.069794, 0.036188], [242.080444, 0.143187], [246.089539, 0.028792], [248.106003, 0.028518], [250.071487, 0.029459], [250.086029, 0.164155], [250.096359, 0.031294], [251.117538, 0.104223], [251.12883, 0.062916], [252.100525, 0.05094], [252.125717, 0.048], [253.106445, 0.029334], [261.102142, 0.031809], [262.086945, 0.034039], [262.122772, 0.032594], [263.117706, 0.068907], [264.087036, 0.051348], [264.101471, 0.109467], [264.112823, 0.030621], [265.096466, 0.220426], [265.106506, 0.060234], [265.13208, 0.027593], [266.117065, 0.048489], [267.109894, 0.064215], [267.120148, 0.030762], [276.102295, 0.036557], [278.10498, 0.126633], [278.115051, 0.05913], [279.112427, 0.43065], [279.123535, 0.131744], [279.1362, 0.033102], [279.148804, 0.04549], [280.096222, 0.037994], [280.119415, 0.21658], [289.133026, 0.030059], [293.091125, 0.031186], [293.127808, 0.353397], [293.144043, 0.036553], [294.147949, 0.058595], [295.143677, 0.119145], [295.153748, 0.037739], [306.100311, 0.061535], [307.10675, 0.069271], [307.119049, 0.033995], [307.144135, 0.042309], [308.152496, 0.044198], [309.158936, 0.046545], [321.123108, 0.231838]], "ms2_explained_intensity": 0.943}, {"metadata": {"COMPOUND_NAME": "Jerantiphylline A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "415.185000", "EXACTMASS": "414.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(C=O)CC(C(OC)=O)=C2NC3=CC(OC)=C(O)C=C3[C@]24[C@@]1([H])N(C(C)=O)CC4", "INCHI": "InChI=1S/C22H26N2O6/c1-5-21(11-25)10-13(19(28)30-4)18-22(6-7-24(12(2)26)20(21)22)14-8-16(27)17(29-3)9-15(14)23-18/h8-9,11,20,23,27H,5-7,10H2,1-4H3/t20-,21?,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474770", "EXTRACTSCAN": "211", "SCANS": "211", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "211", "FORMULA": "C22H26N2O6", "INCHIAUX": "CEHXBZBRVHEPPC-NHNZYLEHSA-N", "SELFIES": "[C][C][C@][Branch1][Ring1][C][=O][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C@][Ring1][N][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2]", "SPLASH": "splash10-0ik9-0590000000-ee0b48103aeead770526"}, "peaks": [[112.075539, 0.528619], [112.083244, 0.094258], [124.075417, 0.063667], [143.072662, 0.0598], [154.06485, 0.404729], [154.072891, 0.115255], [158.060074, 0.04333], [170.06076, 0.103174], [171.067215, 0.434243], [171.076508, 0.074076], [174.055191, 0.053141], [176.071442, 0.04924], [182.06041, 0.383667], [182.069229, 0.095394], [183.067612, 0.099243], [184.07608, 0.04911], [186.054489, 0.073419], [187.062378, 0.086241], [188.070435, 0.094423], [189.079056, 0.065495], [190.085556, 0.084153], [198.055023, 0.072489], [199.062668, 0.801902], [199.071655, 0.167209], [199.084915, 0.043506], [200.070709, 0.372271], [200.080185, 0.046211], [200.084152, 0.044292], [201.078064, 0.066739], [202.085999, 0.31023], [202.094269, 0.078009], [210.054855, 0.558089], [210.064224, 0.104461], [210.090668, 0.078837], [212.069305, 0.079277], [213.077713, 0.075714], [214.085938, 1.0], [214.095367, 0.199281], [214.108353, 0.044322], [214.116547, 0.040117], [215.058945, 0.041608], [215.094955, 0.092388], [216.06543, 0.079071], [216.100189, 0.048253], [217.097351, 0.078033], [222.089951, 0.03936], [224.070511, 0.058809], [226.087326, 0.099883], [227.057495, 0.272605], [227.068771, 0.064799], [229.098358, 0.053494], [230.081177, 0.248609], [230.092087, 0.052844], [234.091278, 0.043138], [236.106445, 0.066133], [238.085831, 0.061931], [239.093338, 0.044124], [240.101288, 0.105321], [241.058914, 0.044342], [241.09903, 0.039188], [242.080719, 0.404729], [242.091782, 0.081849], [243.113098, 0.05864], [252.101929, 0.11559], [253.096039, 0.040314], [253.108673, 0.039354], [255.074921, 0.071661], [255.088486, 0.048301], [255.11113, 0.042608], [262.108215, 0.089519], [263.095123, 0.039104], [264.101624, 0.098207], [265.098053, 0.06513], [266.116028, 0.051398], [268.13385, 0.04424], [269.09082, 0.067379], [270.111725, 0.044506], [274.108002, 0.054805], [278.116608, 0.050538], [279.111572, 0.05832], [280.120392, 0.151011], [281.091797, 0.05768], [281.103973, 0.083715], [281.128937, 0.091699], [284.115387, 0.062542], [284.128845, 0.060543], [285.159271, 0.044587], [295.144714, 0.109863], [296.12915, 0.073223], [297.123169, 0.064335], [310.130737, 0.041784], [311.140717, 0.059352], [313.154541, 0.041364], [339.131409, 0.046721]], "ms2_explained_intensity": 0.9882}, {"metadata": {"COMPOUND_NAME": "Jerantiphylline B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "417.202000", "EXACTMASS": "416.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]1(/C=C(C(OC)=O)\\O)CCCN2CC[C@]3(C(Nc4c3cc(O)c(OC)c4)=O)[C@]12[H]", "INCHI": "InChI=1S/C22H28N2O6/c1-4-21(12-16(26)18(27)30-3)6-5-8-24-9-7-22(19(21)24)13-10-15(25)17(29-2)11-14(13)23-20(22)28/h10-12,19,25-26H,4-9H2,1-3H3,(H,23,28)/b16-12-/t19-,21-,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474771", "EXTRACTSCAN": "212", "SCANS": "212", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "212", "FORMULA": "C22H28N2O6", "INCHIAUX": "VSRDFIMERYCSAX-NLPWEGJLSA-N", "SELFIES": "[C][C][C@@][Branch1][N][/C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][\\O][C][C][C][N][C][C][C@][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][N][C][=C][Ring1][Branch1][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=O][C@][Ring2][Ring1][N][Ring1][P][H]", "SPLASH": "splash10-00b9-0900000000-af77487de662445bd4b5"}, "peaks": [[110.096504, 0.130026], [112.11203, 0.026815], [118.064636, 0.054264], [122.096573, 0.043381], [124.111893, 0.477329], [124.119316, 0.077218], [135.031403, 0.056674], [138.127884, 0.030042], [146.060196, 0.146705], [152.10701, 0.101839], [163.02652, 0.172322], [163.035233, 0.031726], [174.055054, 0.223455], [174.064407, 0.033121], [178.04985, 1.0], [178.058228, 0.154296], [178.077118, 0.052152], [190.04985, 0.065885], [191.057205, 0.085825], [206.08107, 0.100505], [285.122894, 0.024978], [301.154785, 0.073238]], "ms2_explained_intensity": 0.9756}, {"metadata": {"COMPOUND_NAME": "Kopsanone", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "307.181000", "EXACTMASS": "306.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1[C@@H](C2)[C@@]34[C@@](CC[C@]56C4N2CCC5)([C@@H]1C6)NC7=CC=CC=C73", "INCHI": "InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14-,17?,18-,19-,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474772", "EXTRACTSCAN": "213", "SCANS": "213", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "213", "FORMULA": "C20H22N2O", "INCHIAUX": "RFDVSXYPLPEIGZ-ZEZCZTIXSA-N", "SELFIES": "[O][=C][C@@H1][Branch1][C][C][C@][C@@][Branch1][#C][C][C][C@][C][Ring1][=Branch1][N][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][#Branch1][C@@H1][Ring1][=C][C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]", "SPLASH": "splash10-00di-0970000000-b2a656e2678f66d39317"}, "peaks": [[108.080971, 0.043871], [110.09642, 0.20266], [110.103821, 0.026684], [122.096169, 0.055641], [128.062347, 0.026598], [129.069809, 0.051909], [130.065155, 0.149736], [130.07222, 0.027154], [143.072601, 0.025924], [144.080902, 0.120066], [154.065414, 0.042887], [155.072784, 0.045716], [156.081024, 0.105818], [167.072906, 0.144184], [168.08046, 0.120523], [169.08902, 0.024827], [170.09639, 0.105585], [180.080856, 0.193355], [180.090179, 0.035733], [181.07576, 0.043298], [181.088623, 0.065481], [182.084351, 0.031537], [182.096451, 0.055969], [193.08815, 0.02824], [194.096298, 0.081603], [195.091583, 0.351413], [195.101044, 0.065581], [196.099609, 0.188114], [196.111115, 0.062649], [197.1073, 0.213318], [197.116943, 0.037031], [205.088928, 0.039066], [206.096313, 0.073982], [207.104752, 0.02627], [208.099411, 0.026095], [208.111877, 0.060911], [209.107452, 0.226371], [209.117706, 0.032117], [210.11438, 0.025362], [218.095825, 0.02743], [220.112625, 0.054845], [223.123062, 1.0], [223.132736, 0.163409], [223.152969, 0.043818], [224.13063, 0.350573], [224.14061, 0.072008], [225.138901, 0.14608], [307.180786, 0.094953]], "ms2_explained_intensity": 0.8857}, {"metadata": {"COMPOUND_NAME": "Kopsidine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "487.206000", "EXACTMASS": "486.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@@]34CC[C@]5(C(O)(C(OC)=O)[C@@]46[H])N(C(OC)=O)C7=C(OC)C=CC=C7[C@@]51CCN2C(O6)([H])C[C@@H]3OC", "INCHI": "InChI=1S/C25H30N2O8/c1-31-14-7-5-6-13-17(14)27(21(29)34-4)24-9-8-22-15(32-2)12-16(26-11-10-23(13,24)18(22)26)35-19(22)25(24,30)20(28)33-3/h5-7,15-16,18-19,30H,8-12H2,1-4H3/t15-,16?,18-,19+,22+,23+,24-,25+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474773", "EXTRACTSCAN": "214", "SCANS": "214", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "214", "FORMULA": "C25H30N2O8", "INCHIAUX": "UYCLHXRXVKWWPD-RQEXANKHSA-N", "SELFIES": "[H][C@][C@][C][C][C@][Branch1][P][C][Branch1][C][O][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Ring1][O][H][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C@@][Ring2][Ring1][#Branch1][Ring2][Ring1][O][C][C][N][Ring2][Ring1][=C][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][Branch1][C][H][C][C@@H1][Ring2][Ring2][C][O][C]", "SPLASH": "splash10-00ys-0395000000-47984577e3dd82b69a20"}, "peaks": [[103.054253, 0.081838], [109.064896, 0.077132], [119.049225, 0.209132], [120.057045, 0.04342], [121.064842, 0.079789], [123.044136, 0.062404], [125.059471, 0.037151], [129.033554, 0.067629], [130.065018, 0.057113], [131.049286, 0.068236], [135.044281, 0.036719], [137.060074, 0.052007], [142.065292, 0.042136], [144.080566, 0.072485], [147.044189, 0.296696], [147.05246, 0.040069], [149.059769, 0.138589], [153.054855, 0.047334], [158.059982, 0.046406], [158.096664, 0.049139], [159.044174, 0.066636], [159.067856, 0.080277], [160.075821, 0.198106], [172.075302, 0.135457], [173.083527, 0.291673], [173.091766, 0.052142], [174.09137, 0.309543], [174.100052, 0.045126], [181.049072, 0.037444], [184.075439, 0.05514], [185.083069, 0.04162], [186.091385, 0.09129], [187.098938, 0.047219], [188.070755, 0.070066], [188.106796, 0.106477], [189.102127, 0.226068], [189.111343, 0.038849], [194.096481, 0.04004], [197.070938, 0.047637], [198.078674, 0.070344], [198.091171, 0.07134], [199.086533, 0.080388], [199.098633, 0.045943], [200.057846, 0.192159], [200.069885, 0.099874], [200.093689, 0.04279], [200.106812, 0.088852], [201.102356, 0.06219], [201.114304, 0.07201], [206.096588, 0.054671], [210.091431, 0.044897], [211.086609, 0.098741], [211.098022, 0.036689], [212.07103, 0.037441], [212.094376, 0.064979], [212.106552, 0.041543], [213.10228, 0.143604], [214.086075, 0.038157], [214.109833, 0.156065], [214.120819, 0.041112], [215.081696, 0.675555], [215.091705, 0.104335], [215.117004, 0.058421], [217.097168, 0.052669], [218.081345, 0.164461], [218.093048, 0.036998], [219.089066, 0.228307], [222.091522, 0.052877], [223.099197, 0.050905], [224.107056, 0.124612], [225.102325, 0.05329], [226.0737, 0.041183], [226.086533, 0.043036], [227.081512, 0.053705], [229.13324, 0.063225], [231.088745, 0.048011], [232.096893, 0.174505], [232.108276, 0.038828], [234.091446, 0.052395], [235.098923, 0.038195], [236.106918, 0.070347], [238.122833, 0.046813], [239.081818, 0.045507], [241.097092, 0.124927], [242.105026, 0.050513], [243.113159, 0.040714], [244.097107, 0.058481], [246.091278, 0.038927], [246.10022, 0.043997], [246.113235, 0.049408], [247.108383, 0.054675], [248.115341, 0.238549], [248.126282, 0.050011], [249.102356, 0.0765], [250.086349, 0.104093], [250.12294, 0.051437], [251.117935, 0.081061], [252.101746, 0.042349], [253.13385, 0.05087], [257.092194, 0.068689], [258.091919, 0.053362], [259.107666, 0.227379], [259.11853, 0.04659], [260.115112, 0.062389], [262.086395, 0.039614], [262.110077, 0.040003], [262.122589, 0.049802], [263.118286, 0.062852], [264.101959, 0.068722], [264.125824, 0.042386], [264.13797, 0.061731], [266.118164, 0.0491], [268.096832, 0.046576], [271.107483, 0.117967], [272.115295, 0.116008], [273.12326, 0.298212], [273.135376, 0.040452], [274.086243, 0.06604], [274.110199, 0.040804], [275.094452, 0.057448], [276.101685, 0.061465], [277.097717, 0.049947], [277.13385, 0.091499], [278.11731, 0.051025], [279.112823, 0.044398], [279.149139, 0.117186], [280.132812, 0.039394], [282.112946, 0.073225], [283.120544, 1.0], [283.131073, 0.161598], [283.158844, 0.052776], [285.122772, 0.075312], [286.086548, 0.087873], [286.109253, 0.046996], [287.094269, 0.118854], [288.101624, 0.08154], [289.097412, 0.041099], [289.110077, 0.042976], [289.133209, 0.046795], [290.117035, 0.077819], [291.112701, 0.058535], [291.149445, 0.042654], [292.097198, 0.055035], [300.102417, 0.061715], [301.097198, 0.048009], [301.109253, 0.05597], [302.080658, 0.069654], [302.104706, 0.07025], [302.11734, 0.057573], [303.088684, 0.061897], [303.112152, 0.0539], [305.12854, 0.122263], [306.112335, 0.064128], [307.14447, 0.099988], [308.115662, 0.064473], [309.123901, 0.13627], [309.134094, 0.04226], [309.160126, 0.059995], [310.131195, 0.069273], [312.10202, 0.057715], [312.147156, 0.050154], [313.097565, 0.053206], [314.080963, 0.073829], [314.104706, 0.067015], [315.088531, 0.053389], [316.097229, 0.063334], [317.105743, 0.044681], [317.128693, 0.12788], [318.112854, 0.102227], [318.136261, 0.054017], [319.143982, 0.047476], [320.127136, 0.049212], [321.123718, 0.178411], [321.136292, 0.045238], [323.138916, 0.270198], [323.151733, 0.060608], [328.096344, 0.049919], [329.104431, 0.104362], [329.127533, 0.043265], [330.075989, 0.068121], [330.100433, 0.082633], [330.112732, 0.165925], [333.123596, 0.042861], [334.108093, 0.03675], [335.139038, 0.222683], [335.149628, 0.050103], [337.154877, 0.765202], [337.166199, 0.131005], [339.170898, 0.053982], [345.124084, 0.250266], [346.107513, 0.081195], [363.133728, 0.079215], [367.165314, 0.122109], [368.173096, 0.08309], [373.118439, 0.16313], [377.150269, 0.063103], [395.160309, 0.097773], [455.181488, 0.104455], [487.207031, 0.063356]], "ms2_explained_intensity": 0.9965}, {"metadata": {"COMPOUND_NAME": "Kopsidine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "473.193000", "EXACTMASS": "472.185", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34CCN5[C@@]3([H])[C@]67CC[C@]14[C@@]([C@]6([H])O[C@]5([H])C[C@@H]7O)(C(OC)=O)O)C=CC=C2OC)=O", "INCHI": "InChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-16(13)26(20(29)33-3)23-8-7-21-14(27)11-15(25-10-9-22(12,23)17(21)25)34-18(21)24(23,30)19(28)32-2/h4-6,14-15,17-18,27,30H,7-11H2,1-3H3/t14-,15+,17-,18+,21+,22+,23-,24+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474774", "EXTRACTSCAN": "215", "SCANS": "215", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "215", "FORMULA": "C24H28N2O8", "INCHIAUX": "YYPVYHKEQSRCOM-QOXSQSRTSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][P][N][C][=C][Branch2][Branch1][C][C@][C][C][N][C@@][Ring1][Branch1][Branch1][C][H][C@][C][C][C@][Ring1][=N][Ring1][#Branch2][C@@][Branch2][Ring1][Ring1][C@][Ring1][=Branch1][Branch1][C][H][O][C@][Ring1][N][Branch1][C][H][C][C@@H1][Ring1][N][O][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][O][C][=C][C][=C][Ring2][Ring1][=C][O][C][=O]", "SPLASH": "splash10-01c9-0495000000-4b8e576ec6c2716c7514"}, "peaks": [[109.064598, 0.087813], [119.0494, 0.285435], [120.057182, 0.092266], [121.065262, 0.114709], [129.033951, 0.108365], [131.049774, 0.116732], [137.05954, 0.136432], [144.081268, 0.125436], [147.044571, 0.420197], [149.059967, 0.261299], [158.094498, 0.101099], [159.045486, 0.125243], [159.068451, 0.107492], [160.075806, 0.357582], [160.083969, 0.090423], [172.076279, 0.150828], [173.083374, 0.495768], [173.091476, 0.135521], [174.054855, 0.093805], [174.091721, 0.403078], [180.08107, 0.10414], [181.050323, 0.143142], [186.091934, 0.121916], [187.099442, 0.148297], [188.107422, 0.145862], [189.102371, 0.343823], [197.07106, 0.158494], [198.080109, 0.117988], [198.090698, 0.105857], [199.086456, 0.131798], [199.098267, 0.123954], [200.058548, 0.341901], [200.070724, 0.265698], [200.09288, 0.089837], [200.107056, 0.138051], [201.101608, 0.106156], [206.09729, 0.113649], [211.08754, 0.127623], [212.107132, 0.104367], [213.103027, 0.189398], [214.109604, 0.16117], [215.081879, 1.0], [215.091354, 0.206265], [217.097458, 0.110545], [218.081543, 0.236071], [219.089203, 0.398265], [222.092194, 0.133566], [224.069107, 0.092747], [224.107605, 0.175453], [225.065796, 0.104948], [227.083527, 0.085919], [231.089264, 0.102013], [232.097366, 0.269197], [234.090942, 0.112857], [236.107605, 0.138026], [238.085739, 0.086995], [238.123093, 0.129446], [241.098221, 0.279123], [241.105545, 0.115039], [242.079498, 0.096193], [247.09964, 0.136099], [247.10759, 0.112781], [248.11528, 0.288683], [249.10318, 0.128462], [250.085571, 0.191115], [252.100967, 0.09258], [253.133835, 0.115787], [257.09259, 0.127863], [258.091858, 0.121147], [259.107666, 0.529976], [259.114441, 0.141415], [259.120544, 0.092356], [260.114807, 0.136], [262.086639, 0.116663], [263.117615, 0.121274], [264.102478, 0.137158], [264.140228, 0.095066], [266.117065, 0.125776], [271.106628, 0.118257], [271.111267, 0.117381], [272.11554, 0.138901], [273.123383, 0.309167], [274.131012, 0.161501], [276.101959, 0.120593], [277.132019, 0.088566], [278.118866, 0.098055], [279.112701, 0.116891], [279.149963, 0.137399], [280.096741, 0.089931], [282.112518, 0.135056], [283.120056, 0.833888], [283.130829, 0.199289], [285.123627, 0.268918], [287.092133, 0.10915], [288.102661, 0.171081], [289.097809, 0.121553], [289.132812, 0.101024], [290.118469, 0.158022], [291.111633, 0.112832], [292.096069, 0.137284], [300.10318, 0.110674], [302.082367, 0.113852], [302.107086, 0.160942], [303.090149, 0.114205], [303.112122, 0.106354], [305.132019, 0.140551], [307.108063, 0.09596], [307.145782, 0.227255], [308.127228, 0.088027], [309.125244, 0.138029], [309.160126, 0.091561], [310.130005, 0.107982], [311.139771, 0.102298], [313.096222, 0.170674], [314.0802, 0.109335], [317.101562, 0.126861], [317.128357, 0.178371], [318.11264, 0.188919], [318.117615, 0.142803], [319.109741, 0.117791], [319.119659, 0.085517], [319.143799, 0.086565], [320.129181, 0.108516], [321.124054, 0.231782], [323.139252, 0.279154], [325.155853, 0.103791], [328.096497, 0.098163], [329.104462, 0.14446], [330.076874, 0.106359], [330.100677, 0.133389], [330.112122, 0.197616], [334.108521, 0.088192], [335.140839, 0.429026], [335.154663, 0.093675], [337.155609, 0.657111], [337.167267, 0.13293], [339.170349, 0.087556], [341.113434, 0.098438], [344.129974, 0.100763], [345.122253, 0.351189], [346.107269, 0.135602], [363.133514, 0.145587], [367.165375, 0.198388], [368.173096, 0.115383], [373.120056, 0.213239], [395.156311, 0.107405], [395.162964, 0.108451], [423.157898, 0.08977], [473.19165, 0.097039]], "ms2_explained_intensity": 0.9905}, {"metadata": {"COMPOUND_NAME": "Kopsidine D", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "473.196000", "EXACTMASS": "472.185", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34CCN5[C@@]3([H])[C@]67CC[C@]14[C@@]([C@]6([H])O[C@]5([H])C[C@H]7O)(C(OC)=O)O)C=CC=C2OC)=O", "INCHI": "InChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-16(13)26(20(29)33-3)23-8-7-21-14(27)11-15(25-10-9-22(12,23)17(21)25)34-18(21)24(23,30)19(28)32-2/h4-6,14-15,17-18,27,30H,7-11H2,1-3H3/t14-,15-,17+,18-,21-,22-,23+,24-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474775", "EXTRACTSCAN": "216", "SCANS": "216", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "216", "FORMULA": "C24H28N2O8", "INCHIAUX": "YYPVYHKEQSRCOM-KXRFWZEHSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][P][N][C][=C][Branch2][Branch1][C][C@][C][C][N][C@@][Ring1][Branch1][Branch1][C][H][C@][C][C][C@][Ring1][=N][Ring1][#Branch2][C@@][Branch2][Ring1][Ring1][C@][Ring1][=Branch1][Branch1][C][H][O][C@][Ring1][N][Branch1][C][H][C][C@H1][Ring1][N][O][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][O][C][=C][C][=C][Ring2][Ring1][=C][O][C][=O]", "SPLASH": "splash10-052r-0294000000-0cc4c74307c6a8ca7b77"}, "peaks": [[106.065704, 0.109198], [107.073097, 0.254355], [117.05809, 0.054318], [118.065659, 0.055961], [123.043198, 0.07358], [130.064774, 0.059724], [132.08017, 0.067978], [143.072678, 0.0581], [156.08197, 0.086585], [158.095963, 0.131651], [159.066772, 0.062662], [160.07605, 0.08174], [169.075821, 0.059903], [172.075027, 0.058186], [173.082458, 0.13875], [174.090958, 0.112793], [184.074677, 0.08893], [185.08342, 0.113936], [186.091049, 0.295511], [186.100525, 0.063574], [187.098358, 0.103675], [197.070496, 0.082311], [198.090073, 0.089794], [199.086746, 0.129447], [200.058777, 0.063681], [200.072235, 0.10552], [200.107086, 0.206549], [201.115204, 0.219782], [202.087036, 0.069563], [206.09642, 0.05966], [209.08429, 0.067347], [210.089951, 0.126012], [212.070786, 0.084596], [212.107117, 0.076831], [214.086868, 0.073196], [215.079437, 0.11978], [218.081985, 0.059614], [219.088913, 0.068497], [222.090805, 0.088693], [224.106522, 0.112097], [226.084335, 0.066756], [232.097244, 0.130688], [234.092804, 0.11157], [236.107437, 0.153682], [237.11525, 0.055391], [238.084259, 0.07788], [238.12175, 0.095025], [241.097763, 0.112648], [243.11377, 0.089969], [244.097076, 0.129854], [245.104675, 0.065506], [247.098572, 0.073501], [248.105286, 0.069981], [249.101578, 0.141848], [249.111603, 0.060744], [250.086456, 0.100302], [251.117493, 0.075877], [252.101608, 0.086411], [254.120102, 0.058345], [257.090942, 0.079928], [259.107605, 0.461732], [259.120087, 0.176308], [262.107788, 0.060213], [262.121246, 0.082767], [263.11792, 0.368131], [263.129242, 0.07151], [264.101074, 0.131405], [264.137756, 0.124284], [268.097443, 0.062597], [275.11908, 0.084296], [276.090363, 0.060507], [276.101196, 0.07003], [277.095886, 0.0952], [277.133453, 0.484813], [277.143341, 0.07291], [277.147736, 0.054951], [278.116486, 0.063824], [279.113434, 0.076801], [279.148315, 0.094987], [280.096985, 0.055115], [281.128204, 0.080719], [282.111847, 0.085179], [283.120087, 0.753201], [283.13092, 0.166149], [284.091034, 0.057716], [285.123596, 0.102057], [289.096741, 0.094171], [290.102997, 0.095647], [291.112335, 0.103906], [291.148346, 0.061183], [293.164673, 0.098342], [302.105713, 0.062238], [303.113525, 0.076551], [305.126923, 0.399479], [305.13681, 0.141864], [307.108368, 0.054677], [307.142975, 0.218113], [307.153107, 0.080518], [308.115753, 0.070267], [308.129211, 0.054415], [309.122009, 0.15575], [317.127686, 0.083617], [317.131927, 0.057412], [321.122223, 0.19443], [321.134155, 0.067297], [323.139709, 0.285965], [335.138123, 0.271654], [335.148804, 0.089759], [337.155029, 1.0], [337.186218, 0.057621], [339.171265, 0.061969], [363.132019, 0.080491], [367.165497, 0.092209], [373.117615, 0.054076], [377.150726, 0.081848], [395.159119, 0.199517], [395.170898, 0.056162], [423.155548, 0.056946], [455.180481, 0.15316]], "ms2_explained_intensity": 0.996}, {"metadata": {"COMPOUND_NAME": "Kopsifine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "439.149000", "EXACTMASS": "438.143", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]1(N2CCC3)[C@@]34CC[C@]5([C@]6(O)C4)N(C(OC)=O)C7=C8C(OCO8)=CC=C7[C@@]51[C@@H](C6=O)C2=O", "INCHI": "InChI=1S/C23H22N2O7/c1-30-19(28)25-14-11(3-4-12-15(14)32-10-31-12)23-13-16(26)21(29)9-20(6-7-22(21,23)25)5-2-8-24(17(13)27)18(20)23/h3-4,13,18,29H,2,5-10H2,1H3/t13-,18-,20+,21-,22+,23-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474776", "EXTRACTSCAN": "217", "SCANS": "217", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "217", "FORMULA": "C23H22N2O7", "INCHIAUX": "YEASPMIDQRXWQF-OXXGOWQQSA-N", "SELFIES": "[H][C@][Branch1][Branch1][N][C][C][C][C@@][Ring1][C][C][C][C@][Branch1][Branch2][C@][Branch1][C][O][C][Ring1][#Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][C][Branch1][=Branch1][O][C][O][Ring1][Branch1][=C][C][=C][Ring1][=Branch2][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C@@H1][Branch1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][Ring2][Ring1][=C][=O]", "SPLASH": "splash10-0q4i-0379000000-fa3959f2377dd7d97ed8"}, "peaks": [[105.069923, 0.095131], [107.04866, 0.116749], [107.052292, 0.049096], [107.085449, 0.192223], [110.095505, 0.053943], [117.070274, 0.062696], [132.043365, 0.03728], [135.080078, 0.203328], [135.089203, 0.040388], [136.074936, 0.054971], [146.061249, 0.040374], [150.092407, 0.047607], [158.059753, 0.071622], [160.039307, 0.047395], [163.075089, 0.299104], [163.083481, 0.044537], [171.056198, 0.051117], [172.039154, 0.095147], [172.075562, 0.042079], [174.055847, 0.06985], [175.061462, 0.052726], [176.035339, 0.04936], [182.061386, 0.037899], [183.055893, 0.047407], [186.05571, 0.063481], [188.106369, 0.066475], [189.065399, 0.048152], [190.010742, 0.049059], [190.01503, 0.071234], [198.054321, 0.053607], [198.091522, 0.068428], [199.050858, 0.097892], [201.065765, 0.104006], [202.049667, 0.096983], [216.028091, 0.070523], [217.060715, 0.13242], [220.076019, 0.063801], [222.089783, 0.043025], [222.093597, 0.057017], [224.070862, 0.057472], [226.050217, 0.177727], [229.060791, 0.126616], [229.068726, 0.056922], [230.045471, 0.059448], [231.079422, 0.03877], [232.060242, 0.066297], [232.112335, 0.044294], [234.089584, 0.050987], [236.07164, 0.055609], [236.10498, 0.037622], [238.086639, 0.216102], [238.095551, 0.040524], [240.066071, 0.048241], [241.058426, 0.055579], [242.04422, 0.077936], [245.055786, 0.185378], [250.084671, 0.057179], [250.121185, 0.05765], [251.079941, 0.042554], [252.066498, 0.053824], [256.059662, 0.045439], [257.055511, 0.283332], [257.067657, 0.072627], [259.074829, 0.045912], [260.069458, 0.036803], [260.110504, 0.070048], [262.085999, 0.049541], [263.079834, 0.048809], [264.104462, 0.050628], [265.0979, 0.146174], [265.109802, 0.064522], [265.132111, 0.044573], [266.081787, 0.059316], [267.074249, 0.040268], [267.088684, 0.055425], [268.097443, 0.295671], [268.11145, 0.0459], [276.101044, 0.042104], [277.094818, 0.047093], [277.107513, 0.03903], [278.081543, 0.04771], [278.104584, 0.038973], [278.116821, 0.039388], [279.074249, 0.088321], [279.111694, 0.069641], [280.084686, 0.055603], [280.097504, 0.127963], [281.092133, 0.120145], [281.101746, 0.046859], [281.1073, 0.052154], [282.075012, 0.049841], [282.099304, 0.101651], [283.069824, 0.03715], [290.079803, 0.038316], [291.075714, 0.102141], [291.110077, 0.057535], [292.09668, 0.081564], [293.091827, 0.103533], [293.127136, 0.292356], [293.140472, 0.058885], [294.076508, 0.042317], [294.099854, 0.043727], [294.106903, 0.047927], [294.113434, 0.044578], [295.070312, 0.0929], [295.106506, 0.10387], [303.110291, 0.043387], [305.093048, 0.059478], [306.077057, 0.043632], [307.071259, 0.055693], [307.110535, 0.113149], [308.079193, 0.03917], [308.093628, 0.046299], [309.086334, 0.824917], [309.096802, 0.212283], [309.122467, 0.139454], [309.133026, 0.111196], [309.145111, 0.050187], [316.099487, 0.043303], [318.112671, 0.054249], [319.108246, 0.270658], [319.121796, 0.043743], [320.091461, 0.120075], [320.116272, 0.062053], [321.086578, 0.101935], [321.122559, 0.52152], [321.130676, 0.163753], [321.157471, 0.051057], [322.093689, 0.045536], [323.101898, 0.270818], [323.113892, 0.084886], [323.11969, 0.037201], [323.138428, 0.123532], [323.152588, 0.040052], [331.108521, 0.043996], [333.08606, 0.121574], [333.095337, 0.039343], [333.121948, 0.052532], [333.131378, 0.039614], [335.10321, 0.24283], [335.118378, 0.037847], [335.138092, 0.094057], [337.118286, 0.215762], [337.133362, 0.041415], [349.115753, 0.054728], [351.133331, 1.0], [351.160492, 0.04322], [351.168091, 0.045849], [351.178833, 0.04185], [361.1185, 0.150065], [361.133545, 0.036839], [365.112518, 0.067337], [377.112183, 0.063516], [379.128143, 0.607253], [379.142578, 0.179124], [379.15921, 0.042113], [407.121796, 0.07907]], "ms2_explained_intensity": 0.9876}, {"metadata": {"COMPOUND_NAME": "Kopsinarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "455.185000", "EXACTMASS": "454.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34[C@@]5([H])N6CCC[C@]57CC[C@]13[C@@](C7)(C([C@H]4C6=O)=O)O)C=CC(OC)=C2OC)=O", "INCHI": "InChI=1S/C24H26N2O7/c1-31-13-6-5-12-15(16(13)32-2)26(20(29)33-3)23-9-8-21-7-4-10-25-18(28)14(24(12,23)19(21)25)17(27)22(23,30)11-21/h5-6,14,19,30H,4,7-11H2,1-3H3/t14-,19-,21+,22+,23+,24-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474777", "EXTRACTSCAN": "218", "SCANS": "218", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "218", "FORMULA": "C24H26N2O7", "INCHIAUX": "CCUOWHJXVXKSCD-CHOITSHNSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][O][N][C][=C][Branch2][Ring2][Branch2][C@][C@@][Branch1][C][H][N][C][C][C][C@][Ring1][#Branch1][C][C][C@][Ring1][=C][Ring1][O][C@@][Branch1][Ring2][C][Ring1][=Branch1][Branch1][N][C][Branch1][Branch2][C@H1][Ring1][#C][C][Ring1][=N][=O][=O][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C][=O]", "SPLASH": "splash10-0ufr-0149000000-e8f643b0b6793d030c86"}, "peaks": [[107.04921, 0.098132], [107.085274, 0.266058], [135.080383, 0.142793], [136.075363, 0.078428], [163.075821, 0.173618], [187.0625, 0.104036], [188.107269, 0.064779], [190.086166, 0.063146], [192.065277, 0.091466], [200.071274, 0.06748], [212.058792, 0.141203], [217.061447, 0.068635], [228.052399, 0.148115], [229.060608, 0.065063], [232.060028, 0.101265], [233.09288, 0.125617], [242.080231, 0.068448], [245.092239, 0.19137], [246.064133, 0.06392], [246.076324, 0.072784], [250.085464, 0.106279], [252.102615, 0.0669], [253.109528, 0.166971], [258.075287, 0.086031], [261.087128, 0.236165], [261.098877, 0.068721], [264.103119, 0.072846], [268.096619, 0.121485], [273.086639, 0.185632], [277.098389, 0.077407], [281.092377, 0.064361], [282.111145, 0.09984], [283.105743, 0.087235], [283.11972, 0.070094], [284.093475, 0.066489], [284.127869, 0.468411], [291.111786, 0.068792], [292.132355, 0.108519], [293.091675, 0.1517], [293.12854, 0.069998], [294.10025, 0.11785], [295.107849, 0.126477], [295.143616, 0.077001], [296.127625, 0.130234], [296.150085, 0.088374], [297.086639, 0.075304], [297.122437, 0.118465], [297.135284, 0.08142], [305.090698, 0.065154], [305.128479, 0.079388], [306.101105, 0.09239], [306.135956, 0.086414], [307.107513, 0.398633], [307.11731, 0.113836], [307.142609, 0.071644], [308.11496, 0.271618], [308.127167, 0.086227], [308.152679, 0.072938], [309.085938, 0.127989], [309.091187, 0.073534], [309.123932, 0.207378], [309.160889, 0.06501], [310.107178, 0.084461], [311.102203, 0.29616], [311.115509, 0.079497], [319.108459, 0.086089], [320.11618, 0.07914], [321.123688, 0.088384], [323.101959, 0.213211], [323.139038, 0.308855], [324.109802, 0.096861], [324.121002, 0.065409], [325.117401, 0.533736], [325.127655, 0.122498], [325.153931, 0.083828], [325.165741, 0.084207], [333.123871, 0.086965], [334.131592, 0.095312], [335.103394, 0.070585], [335.138428, 0.242229], [336.121674, 0.095169], [336.14624, 0.351377], [336.159424, 0.084389], [337.118439, 0.256855], [337.130432, 0.064762], [339.134033, 0.186113], [349.11911, 0.12142], [350.125031, 0.06668], [351.133972, 1.0], [351.146271, 0.411161], [351.167999, 0.106938], [361.118896, 0.076064], [362.123505, 0.066252], [363.133331, 0.075649], [367.165588, 0.607313], [377.113556, 0.067987], [377.148834, 0.084545], [379.128235, 0.396703], [393.143982, 0.107981], [395.159973, 0.403062], [395.172119, 0.119736]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Kopsinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.207000", "EXACTMASS": "338.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@H]1C[C@@]2([C@@]34[H])CCCN4CC[C@]53C6=CC=CC=C6N[C@]15CC2)=O", "INCHI": "InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474778", "EXTRACTSCAN": "219", "SCANS": "219", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "219", "FORMULA": "C21H26N2O2", "INCHIAUX": "IYLRRIUNGGQRTN-NWRWZVFGSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][#Branch1][C@@H1][C][C@@][Branch1][Ring1][C@][H][C][C][C][N][Ring1][=Branch1][C][C][C@@][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@][Ring2][Ring1][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2][=O]", "SPLASH": "splash10-0002-0940000000-f55bae082ca3a7b37941"}, "peaks": [[105.069878, 0.05295], [106.065018, 0.030272], [108.080925, 0.107682], [110.096565, 0.283221], [110.103683, 0.048326], [115.054527, 0.035457], [118.065155, 0.027069], [120.080727, 0.069644], [122.096458, 0.104273], [124.111946, 0.028161], [129.069885, 0.061687], [130.065247, 0.298574], [130.072647, 0.046461], [132.080261, 0.030957], [134.095963, 0.035232], [142.065338, 0.231729], [142.073059, 0.047635], [144.080734, 0.187997], [144.089111, 0.0397], [154.065048, 0.167433], [154.072601, 0.032239], [155.0728, 0.033706], [156.044769, 0.026581], [156.080612, 0.199892], [156.08873, 0.040767], [157.088364, 0.068001], [158.096375, 0.028681], [167.072693, 0.135609], [167.082047, 0.027891], [168.080826, 0.372107], [168.089249, 0.068708], [168.100967, 0.025021], [170.059998, 0.112826], [170.096237, 0.171455], [170.104599, 0.033261], [172.076263, 0.03181], [174.091415, 0.029594], [180.080765, 0.289359], [180.089752, 0.05627], [181.088516, 0.076458], [182.083252, 0.028514], [182.096252, 0.224768], [182.104538, 0.042878], [183.103882, 0.066559], [184.111481, 0.02619], [188.070358, 0.03374], [192.080093, 0.035878], [193.088776, 0.097442], [194.096313, 0.379196], [194.105118, 0.059915], [195.103333, 0.082953], [196.075409, 0.047614], [196.111938, 0.431373], [196.121002, 0.074845], [197.107239, 1.0], [197.115479, 0.172137], [197.138977, 0.057526], [202.086243, 0.070784], [204.080521, 0.043715], [205.089066, 0.050434], [206.096146, 0.136534], [206.10553, 0.033321], [207.104126, 0.156656], [208.112, 0.294531], [208.121475, 0.131971], [210.127243, 0.050513], [218.096466, 0.055156], [219.103867, 0.079825], [220.111801, 0.183577], [220.122086, 0.02995], [221.119537, 0.04575], [222.127335, 0.102821], [223.122757, 0.198909], [223.131348, 0.053377], [224.13028, 0.074838], [224.141144, 0.02611], [225.138535, 0.576533], [225.147812, 0.107234], [225.172485, 0.02981], [234.127319, 0.133066], [234.136673, 0.030576], [235.123123, 0.056688], [236.106415, 0.028441], [236.130341, 0.064346], [236.142883, 0.075761], [237.13887, 0.059409], [249.138702, 0.033135], [251.154068, 0.147886], [251.16449, 0.030224], [279.149414, 0.030929], [339.206543, 0.146399]], "ms2_explained_intensity": 0.9416}, {"metadata": {"COMPOUND_NAME": "Kopsinitarine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "365.151000", "EXACTMASS": "364.142", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC=CC2=C1N[C@@]3([C@]4(O)[C@@H]5O6)CC[C@@]75C=CCN8C6C(C4=O)C23[C@]78[H]", "INCHI": "InChI=1S/C21H20N2O4/c1-26-11-5-2-4-10-13(11)22-19-8-7-18-6-3-9-23-15-12(20(10,19)16(18)23)14(24)21(19,25)17(18)27-15/h2-6,12,15-17,22,25H,7-9H2,1H3/t12?,15?,16-,17+,18-,19-,20?,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474779", "EXTRACTSCAN": "220", "SCANS": "220", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "220", "FORMULA": "C21H20N2O4", "INCHIAUX": "QIOCCGNLAVFZPA-ARCRHNGHSA-N", "SELFIES": "[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@][Branch1][#Branch1][C@][Branch1][C][O][C@@H1][O][C][C][C@][Ring1][Branch1][C][=C][C][N][C][Ring1][=Branch2][C][Branch1][Branch1][C][Ring1][=C][=O][C][Ring2][Ring1][Ring2][Ring1][P][C@][Ring1][O][Ring1][#Branch1][H]", "SPLASH": "splash10-0udr-0490000000-17819d96007021324f67"}, "peaks": [[106.06543, 0.027872], [118.065407, 0.029518], [120.045197, 0.025532], [122.060516, 0.051587], [145.053177, 0.053301], [146.060638, 0.041098], [147.044647, 0.026265], [148.039917, 0.118274], [154.065567, 0.045306], [159.068466, 0.063427], [160.076462, 0.218338], [160.084808, 0.037651], [167.073654, 0.048455], [168.081573, 0.027796], [174.05571, 0.03417], [174.092087, 0.094365], [175.039383, 0.03462], [180.081787, 0.082185], [182.060669, 0.116906], [183.068649, 0.035575], [186.092087, 0.034186], [191.074585, 0.027694], [192.081726, 0.058426], [193.089432, 0.027954], [194.097351, 0.10362], [195.068832, 0.101844], [195.104874, 0.049529], [196.07666, 0.055028], [197.084488, 0.141489], [197.093338, 0.024996], [198.09227, 0.061021], [204.081512, 0.079148], [205.089615, 0.090258], [206.097305, 0.10988], [207.092468, 0.032036], [207.105103, 0.073828], [208.076584, 0.136624], [208.100403, 0.087763], [208.110352, 0.024836], [210.092346, 0.205267], [210.101227, 0.067113], [220.076691, 0.040149], [221.084396, 0.080602], [222.092316, 0.138305], [222.101852, 0.026733], [223.100266, 0.315421], [223.109482, 0.053807], [233.084045, 0.02561], [234.092422, 0.026187], [235.087708, 0.057264], [235.099426, 0.03025], [236.095581, 0.511676], [236.106705, 0.205671], [236.130875, 0.041384], [237.115387, 0.030724], [238.12352, 0.16319], [238.13414, 0.03176], [251.119202, 1.0], [251.128586, 0.139184], [251.154877, 0.061213]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Lanciferine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.228000", "EXACTMASS": "544.221", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(O1)C[C@]2(C3(COC(/C=C/C4=CC=CC=C4)=O)C(OC)=O)[C@@]1([C@]5([H])C[C@H]3[C@@]6(C(O6)C)CN5C)NC7=CC=CC=C72", "INCHI": "InChI=1S/C31H32N2O7/c1-19-29(39-19)17-33(2)24-15-23(29)28(27(36)37-3,18-38-25(34)14-13-20-9-5-4-6-10-20)30-16-26(35)40-31(24,30)32-22-12-8-7-11-21(22)30/h4-14,19,23-24,32H,15-18H2,1-3H3/b14-13+/t19?,23-,24+,28?,29+,30+,31+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474780", "EXTRACTSCAN": "221", "SCANS": "221", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "221", "FORMULA": "C31H32N2O7", "INCHIAUX": "XWJQTVCPYQVRPY-PRGYTDRISA-N", "SELFIES": "[O][=C][Branch1][C][O][C][C@][Branch2][Ring1][#Branch2][C][Branch1][P][C][O][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][Branch1][Ring1][O][C][=O][C@@][Ring2][Ring1][Branch1][Branch2][Ring1][=Branch2][C@][Branch1][C][H][C][C@H1][Ring2][Ring1][=Branch1][C@@][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Ring1][C][C][N][Ring1][#Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Branch1]", "SPLASH": "splash10-03di-0900000000-2364a478e830f96fe2ce"}, "peaks": [[102.045876, 1254.541016], [103.053986, 147370.703125], [104.057343, 17367.820312], [106.064682, 4461.998047], [107.07193, 2982.459961], [108.07962, 3532.281982], [109.053215, 1877.140015], [110.05954, 970331.3125], [110.153984, 53652.5], [111.062889, 90995.203125], [112.065269, 6058.373047], [115.053268, 1269.602051], [118.064514, 3948.053955], [119.069992, 1146.280029], [120.080101, 12252.429688], [121.08709, 8410.521484], [122.059258, 3891.470947], [122.092804, 4212.992188], [123.067459, 4509.611816], [124.073975, 2310.24707], [130.064758, 4724.065918], [131.048523, 210140.09375], [132.052094, 30763.199219], [133.055923, 2346.951904], [134.059189, 1908.042969], [136.074524, 1158.395996], [138.090424, 382425.3125], [138.195877, 13502.450195], [139.093765, 50101.03125], [140.097397, 3689.50293], [142.064529, 5237.375977], [143.069672, 1466.218018], [144.079544, 2890.594971], [146.059555, 1227.411011], [148.074585, 2404.493896], [152.067169, 1445.090942], [152.102844, 1130.234009], [154.064835, 2792.251953], [155.069702, 1022.245972], [156.079605, 2265.153076], [160.074585, 1420.105957], [166.064667, 2443.699951], [166.079865, 1028.984009], [167.071808, 2853.934082], [168.079224, 4171.313965], [170.06427, 1447.655029], [172.075882, 998.299072], [178.08432, 10060.769531], [179.077286, 2736.60498], [179.084763, 1048.624023], [180.079987, 9465.425781], [181.084457, 3191.183105], [182.087631, 1510.687988], [188.069717, 3072.681885], [191.071808, 2354.177979], [192.080063, 4126.606934], [193.086212, 3958.478027], [194.087112, 5492.208008], [195.091278, 1710.916016], [204.079453, 3834.611084], [205.085541, 3523.335938], [206.093521, 6903.0], [207.095978, 2862.035889], [208.087524, 2858.76709], [208.103699, 1542.563965], [209.098358, 2455.266113], [210.054337, 1667.156006], [210.090454, 978.123779], [212.071045, 1140.004028], [214.084213, 1150.668945], [216.080063, 1007.190979], [217.086746, 3688.428955], [218.093094, 7232.503906], [219.096146, 4568.716797], [220.101166, 5691.272949], [221.105408, 4780.576172], [222.110214, 2702.726074], [223.115829, 1039.243042], [224.06955, 2194.763916], [224.078278, 1670.437988], [224.106995, 974.623413], [225.076019, 3373.443115], [226.083237, 1417.779053], [230.092758, 1639.5], [231.097336, 2342.143066], [232.102066, 3795.805908], [233.105728, 7759.804199], [234.104843, 6174.844238], [235.118317, 5086.176758], [236.072769, 3224.079102], [236.110458, 2572.749023], [237.079727, 1204.215942], [238.084518, 10989.929688], [239.087769, 3040.781006], [245.106842, 1626.004028], [246.106583, 1941.100952], [247.11972, 5212.609863], [248.117828, 2796.50293], [249.107162, 6274.047852], [249.120102, 1893.676025], [250.110168, 2749.666992], [252.100647, 3151.229004], [259.118011, 1690.55896], [260.112732, 1083.857056], [261.110504, 1274.449951], [261.125916, 1859.317993], [262.109039, 1388.204956], [263.115875, 2138.457031], [264.10968, 1418.380981], [265.127563, 1521.660034], [266.118958, 1302.126953], [275.11731, 5559.862793], [276.118042, 2612.509033], [277.129669, 2365.406982], [278.121246, 1538.69104], [279.134583, 998.413208], [281.126068, 9551.157227], [282.128998, 3124.168945], [293.126892, 4296.416992], [294.130859, 2373.006104], [295.137817, 1062.526001], [296.095612, 2099.583984], [307.141571, 11537.389648], [308.144775, 4073.217041], [309.155609, 4277.548828], [310.15921, 1635.368042], [325.151855, 2358.601074], [335.160583, 979.006226], [340.132629, 1119.688965], [353.148651, 2155.248047], [397.173492, 1210.659058], [501.200195, 3210.143066], [502.204224, 1795.449951], [527.215942, 7568.101074], [528.218811, 4874.223145], [529.223145, 1319.782959], [545.226807, 2579.886963], [546.22937, 1580.05603]], "ms2_explained_intensity": 0.8852}, {"metadata": {"COMPOUND_NAME": "Larutienine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.180000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](O1)[C@@]2(C[C@@]1([H])N3C4=CC=CC=C54)CCCN6CCC5=C3[C@]26[H]", "INCHI": "InChI=1S/C19H22N2O/c1-12-19-8-4-9-20-10-7-14-13-5-2-3-6-15(13)21(16(11-19)22-12)17(14)18(19)20/h2-3,5-6,12,16,18H,4,7-11H2,1H3/t12-,16-,18+,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474781", "EXTRACTSCAN": "222", "SCANS": "222", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "222", "FORMULA": "C19H22N2O", "INCHIAUX": "REGQQJVUWDZCBF-MNXTYGCHSA-N", "SELFIES": "[C][C@H1][Branch1][C][O][C@@][Branch1][P][C][C@@][Ring1][Ring2][Branch1][C][H][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][C][Ring1][Branch2][=C][Ring1][#C][C@][Ring2][Ring1][Ring2][Ring1][=Branch1][H]", "SPLASH": "splash10-05fu-0790000000-f9e0e685e835f63ac209"}, "peaks": [[105.070084, 0.028851], [108.080544, 0.027363], [115.054253, 0.036901], [117.057396, 0.028978], [117.069809, 0.049866], [127.053734, 0.026545], [130.065063, 0.142756], [130.072632, 0.02533], [143.072906, 0.132643], [144.068176, 0.034005], [144.080765, 0.272768], [144.088501, 0.046291], [154.065048, 0.034928], [156.080383, 0.049841], [167.0728, 0.231318], [167.082092, 0.041541], [168.080536, 0.096436], [171.091476, 0.047414], [179.072495, 0.027228], [180.08075, 0.405937], [180.089767, 0.069856], [181.088257, 0.126669], [182.096207, 0.118773], [191.072906, 0.031795], [192.080505, 0.10161], [193.088638, 0.332264], [193.097595, 0.052121], [194.096375, 0.257737], [194.105515, 0.061784], [204.080368, 0.129636], [205.088394, 0.115277], [206.096268, 0.305309], [206.105392, 0.048924], [207.104126, 0.242472], [207.113434, 0.041638], [208.112152, 0.248185], [208.121719, 0.050775], [217.088165, 0.046633], [218.096527, 0.240764], [218.1064, 0.035412], [219.104065, 0.035171], [220.112106, 1.0], [220.120911, 0.162292], [220.146118, 0.114299], [222.127609, 0.334804], [234.127533, 0.040202], [235.12265, 0.074954], [249.138275, 0.115135], [249.148895, 0.024544], [251.153641, 0.033206]], "ms2_explained_intensity": 0.8824}, {"metadata": {"COMPOUND_NAME": "Leuconodine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.170000", "EXACTMASS": "326.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CCC12CCCN3C(=O)C(O)C4c5ccccc5N(C(=O)CC1)C234", "INCHI": "InChI=1S/C19H22N2O3/c1-2-18-9-5-11-20-17(24)16(23)15-12-6-3-4-7-13(12)21(19(15,18)20)14(22)8-10-18/h3-4,6-7,15-16,23H,2,5,8-11H2,1H3/t15-,16+,18?,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474783", "EXTRACTSCAN": "224", "SCANS": "224", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "224", "FORMULA": "C19H22N2O3", "INCHIAUX": "IPLKUIIZTYHLIU-KGSXOFGPSA-N", "SELFIES": "[C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-008a-0920000000-d6727a8599076d0cff11"}, "peaks": [[106.065109, 0.153835], [107.072998, 0.087441], [107.085526, 0.056449], [108.080772, 0.291425], [108.087608, 0.04774], [109.101158, 0.235451], [110.096283, 0.380316], [110.103271, 0.062853], [112.111816, 0.053874], [115.053932, 0.073447], [116.049538, 0.403399], [116.056625, 0.067367], [117.057045, 0.127733], [117.069862, 0.064891], [118.065109, 0.6207], [118.072037, 0.082023], [119.085411, 0.091517], [120.081215, 0.089058], [121.088814, 0.074737], [122.096657, 0.144033], [124.11232, 0.160049], [128.049454, 0.285594], [128.060715, 0.060643], [129.070023, 0.250386], [130.065125, 0.60969], [130.072464, 0.105796], [132.044128, 0.046138], [134.060516, 0.077905], [134.096619, 0.064019], [135.067657, 0.05979], [136.075562, 0.094766], [136.11203, 0.294663], [137.096191, 0.159213], [142.065201, 0.234582], [143.072861, 0.106955], [143.085236, 0.063076], [144.044479, 0.873553], [144.052475, 0.132671], [144.081009, 0.220568], [146.060257, 0.426878], [146.067932, 0.075716], [154.065018, 0.164642], [155.073212, 0.180496], [156.080856, 0.55554], [156.088745, 0.077912], [157.088226, 0.054344], [158.096451, 0.069366], [162.091202, 0.053558], [164.107254, 0.104705], [166.065018, 0.099177], [167.072861, 0.247231], [168.080597, 0.384787], [168.089828, 0.075877], [169.088821, 0.187068], [169.098022, 0.046608], [170.059784, 0.069762], [170.096954, 0.40357], [170.106415, 0.061265], [180.080917, 0.229065], [181.088501, 0.152031], [182.083847, 0.060232], [182.096542, 0.859223], [182.104797, 0.169019], [183.068039, 0.145516], [183.089722, 0.239414], [183.102768, 0.098432], [184.075424, 0.21664], [184.111893, 0.408179], [184.121597, 0.078376], [192.080093, 0.047663], [193.087601, 0.075475], [194.096252, 0.113137], [195.091965, 0.201768], [195.103745, 0.083593], [196.075806, 0.124065], [196.099625, 0.080534], [196.112, 0.147466], [197.085297, 0.051656], [197.110107, 0.164178], [198.091415, 1.0], [198.101074, 0.1808], [198.114594, 0.061687], [198.126938, 0.137596], [206.096375, 0.118271], [207.103775, 0.05294], [208.112411, 0.104445], [209.109543, 0.390436], [210.091721, 0.08583], [210.128708, 0.094204], [211.087494, 0.060339], [211.12294, 0.251541], [212.105942, 0.116713], [222.091187, 0.062872], [223.08696, 0.059912], [223.099335, 0.057461], [223.122864, 0.544043], [223.132416, 0.095357], [224.108505, 0.143712], [225.102203, 0.14412], [225.138779, 0.163016], [227.118607, 0.055955], [234.092514, 0.049537], [237.10257, 0.089907], [237.137497, 0.05966], [238.125595, 0.047017], [239.117889, 0.243643], [239.127396, 0.049683], [241.133499, 0.079251], [251.118225, 0.159203], [252.125595, 0.173985], [255.149551, 0.103043]], "ms2_explained_intensity": 0.9495}, {"metadata": {"COMPOUND_NAME": "Leuconolam", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.170000", "EXACTMASS": "326.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C=C2C3=C(NC(CC[C@]4(CC)[C@@]2(O)N1CCC4)=O)C=CC=C3", "INCHI": "InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22)/t18-,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474784", "EXTRACTSCAN": "225", "SCANS": "225", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "225", "FORMULA": "C19H22N2O3", "INCHIAUX": "OXDBJKLQCGAPQX-RTBURBONSA-N", "SELFIES": "[O][=C][C][=C][C][=C][Branch2][Ring1][N][N][C][Branch2][Ring1][=Branch1][C][C][C@][Branch1][Ring1][C][C][C@@][Ring1][O][Branch1][C][O][N][Ring1][#C][C][C][C][Ring1][=Branch2][=O][C][=C][C][=C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-0a4i-0159000000-1e2aeeb5622b725b11d8"}, "peaks": [[124.074448, 0.035305], [184.07431, 0.105386], [239.116699, 0.056094], [240.104675, 0.041715], [251.083145, 0.033929], [253.131638, 0.029929], [280.11972, 0.240003], [281.13385, 0.144974], [291.147461, 0.033007], [309.158966, 1.0]], "ms2_explained_intensity": 0.8915}, {"metadata": {"COMPOUND_NAME": "Leuconoxine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "311.175000", "EXACTMASS": "310.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(CCC2=O)CCCN3C(C[C@]4([H])C5=CC=CC=C5N2[C@]413)=O", "INCHI": "InChI=1S/C19H22N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,14H,2,5,8-12H2,1H3/t14-,18-,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474785", "EXTRACTSCAN": "226", "SCANS": "226", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "226", "FORMULA": "C19H22N2O2", "INCHIAUX": "RNBQHSCFWXNVOE-NIKGAXFTSA-N", "SELFIES": "[C][C][C@][Branch1][Branch1][C][C][C][=O][C][C][C][N][C][Branch2][Ring1][=Branch2][C][C@][Branch1][C][H][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C@][Ring1][#Branch2][Ring2][Ring1][Branch1][Ring1][=N][=O]", "SPLASH": "splash10-001i-0910000000-b217949b3d1e998319fb"}, "peaks": [[103.053925, 0.047747], [105.069122, 0.02707], [106.065147, 0.026932], [107.0858, 0.024835], [109.101288, 0.031257], [110.096863, 0.028342], [112.112106, 0.062409], [117.057358, 0.07661], [124.075737, 0.141622], [124.083878, 0.027013], [124.112061, 0.026923], [128.049362, 0.156781], [128.057983, 0.03648], [128.062531, 0.024587], [129.070251, 0.066649], [130.06514, 1.0], [130.072937, 0.167067], [130.083923, 0.037175], [130.091217, 0.032037], [131.078659, 0.03262], [132.080978, 0.348772], [132.089432, 0.06682], [137.095795, 0.072113], [142.065247, 0.0312], [143.072357, 0.06538], [144.080933, 0.168349], [144.089325, 0.030404], [146.060181, 0.238538], [146.068253, 0.042682], [154.06543, 0.046873], [155.072845, 0.052917], [156.081177, 0.101442], [157.088745, 0.052998], [158.059952, 0.085723], [158.09613, 0.070327], [166.065491, 0.025194], [167.0728, 0.125804], [167.080963, 0.026409], [168.08078, 0.324303], [168.089905, 0.053495], [170.060089, 0.033975], [170.096664, 0.166122], [170.104843, 0.038216], [171.104248, 0.047431], [172.112228, 0.035787], [174.127823, 0.082135], [180.080612, 0.124163], [181.088638, 0.157266], [181.096481, 0.041936], [182.09671, 0.345505], [182.106033, 0.062107], [183.067795, 0.04347], [184.075745, 0.096592], [184.111862, 0.067512], [186.127686, 0.089065], [193.087997, 0.030043], [194.095673, 0.095526], [195.104431, 0.053866], [196.075943, 0.099464], [196.111572, 0.204906], [197.082428, 0.036234], [198.091522, 0.344392], [198.126968, 0.030097], [208.111435, 0.102492], [209.119522, 0.039897], [210.090866, 0.035398], [210.127808, 0.086299], [212.108429, 0.030381], [212.143326, 0.027051], [213.115189, 0.07964], [222.091751, 0.103398], [224.106918, 0.057731], [227.117462, 0.048499], [228.138123, 0.490769], [228.148956, 0.095708], [236.106247, 0.059752], [237.113861, 0.034026], [241.133209, 0.040364]], "ms2_explained_intensity": 0.9779}, {"metadata": {"COMPOUND_NAME": "Leucoridine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.364000", "EXACTMASS": "556.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1C[C@H]2C[C@]3(CC([C@H]4CC5[C@@]67CCN5C[C@@H]4CC)=C7N(C8=C6C=CC=C8)C3)C9=NC%10=CC=CC=C%10[C@]9%11C2N1CC%11", "INCHI": "InChI=1S/C38H44N4/c1-3-23-21-40-15-13-37-29-10-6-8-12-31(29)42-22-36(20-27(34(37)42)26(23)18-32(37)40)19-24-17-25(4-2)41-16-14-38(33(24)41)28-9-5-7-11-30(28)39-35(36)38/h5-12,23-26,32-33H,3-4,13-22H2,1-2H3/t23-,24-,25-,26-,32?,33?,36+,37+,38+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474787", "EXTRACTSCAN": "228", "SCANS": "231", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "231", "FORMULA": "C38H44N4", "INCHIAUX": "BPPDUZFXSHMETQ-QRDWOSGVSA-N", "SELFIES": "[C][C][C@H1][C][C@H1][C][C@][Branch2][Ring2][Branch2][C][C][Branch1][S][C@H1][C][C][C@][C][C][N][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][=C][Ring1][=Branch2][N][Branch1][O][C][=C][Ring1][N][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][Ring2][Ring2][Ring1][N][Ring2][Ring2][=Branch1][C][C][Ring1][Branch1]", "SPLASH": "splash10-0zpv-0987010000-214339c05cbd22ba7908"}, "peaks": [[102.031204, 0.042011], [106.064972, 0.131243], [110.093597, 0.035423], [118.064301, 0.040103], [122.095032, 0.09121], [124.111656, 0.672927], [129.067307, 0.053684], [130.064102, 0.264963], [131.070404, 0.068323], [132.0784, 0.048193], [136.106918, 0.068195], [143.074005, 0.100742], [143.083786, 0.044932], [144.079178, 0.580334], [154.065155, 0.08884], [155.074448, 0.092475], [156.081223, 0.152028], [158.093094, 0.114597], [166.061798, 0.062473], [167.071335, 0.228068], [168.077499, 0.095687], [168.0858, 0.145916], [169.084686, 0.080847], [170.094543, 0.238618], [171.091522, 0.061534], [180.080231, 0.705621], [181.086029, 0.101223], [182.096176, 0.225934], [193.086197, 0.077955], [194.096375, 0.224606], [195.098145, 0.066522], [196.102798, 0.040877], [204.080658, 1.0], [206.093613, 0.250212], [207.097305, 0.120416], [207.108154, 0.042604], [208.100769, 0.052404], [208.113419, 0.132487], [209.094467, 0.038822], [209.115509, 0.041537], [217.090561, 0.124943], [218.094162, 0.170355], [219.09584, 0.055931], [220.111755, 0.116196], [221.108398, 0.123382], [222.119415, 0.085486], [223.122803, 0.044735], [224.12648, 0.038485], [225.138519, 0.273275], [226.140167, 0.05502], [230.094849, 0.053535], [231.104813, 0.070846], [232.109924, 0.086785], [235.116974, 0.052273], [236.138901, 0.118895], [241.080826, 0.066141], [242.092926, 0.079438], [244.109909, 0.052781], [246.125885, 0.043399], [250.147339, 0.057629], [251.143341, 0.0644], [254.090347, 0.043346], [255.100754, 0.056431], [256.101349, 0.103368], [258.122375, 0.110078], [259.111725, 0.054784], [260.134277, 0.038957], [265.166107, 0.038491], [268.108673, 0.042148], [274.143646, 0.038364], [279.183533, 0.491715], [280.19162, 0.075843], [282.121063, 0.062302], [286.156677, 0.055403], [293.115051, 0.056719], [301.16394, 0.075912], [302.184692, 0.038544], [306.113342, 0.060383], [307.113434, 0.055488], [309.132568, 0.074163], [310.132904, 0.051696], [319.121277, 0.372851], [320.130035, 0.237498], [321.140228, 0.083683], [323.147949, 0.088849], [331.124878, 0.104676], [331.221008, 0.036541], [332.124756, 0.070491], [333.130829, 0.121446], [335.155029, 0.634831], [343.116791, 0.049966], [345.13681, 0.115414], [346.14563, 0.073039], [347.15329, 0.749241], [348.15564, 0.187085], [349.17334, 0.226028], [359.154846, 0.0394], [361.155304, 0.06504], [373.167267, 0.056166], [375.183929, 0.052578], [378.196594, 0.04241], [389.210388, 0.04665], [390.194183, 0.062299], [391.207184, 0.038077], [392.210266, 0.103285], [434.257233, 0.123779], [501.282867, 0.061294], [557.363708, 0.741138], [558.364685, 0.113286]], "ms2_explained_intensity": 0.6385}, {"metadata": {"COMPOUND_NAME": "Lirofoline A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "325.191000", "EXACTMASS": "324.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1CC2C[C@]3([H])[C@@]1([H])N(CN4C3=C(C5=C4C=CC(OC)=C5)C=O)C2", "INCHI": "InChI=1S/C20H24N2O2/c1-3-13-6-12-7-16-19(13)21(9-12)11-22-18-5-4-14(24-2)8-15(18)17(10-23)20(16)22/h4-5,8,10,12-13,16,19H,3,6-7,9,11H2,1-2H3/t12?,13-,16+,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474791", "EXTRACTSCAN": "232", "SCANS": "232", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "232", "FORMULA": "C20H24N2O2", "INCHIAUX": "LMCFLZDRZRNFNJ-SNCFKVLTSA-N", "SELFIES": "[C][C][C@H1][C][C][C][C@][Branch1][C][H][C@@][Ring1][#Branch1][Branch1][C][H][N][Branch2][Ring1][=Branch2][C][N][C][Ring1][Branch2][=C][Branch1][#C][C][=C][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=O][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-044j-0960000000-ecf94d0e577217b2fc06"}, "peaks": [[103.054382, 0.040282], [105.070267, 0.156424], [106.065567, 0.070822], [107.073433, 0.203653], [107.085838, 0.057791], [108.081238, 0.062672], [110.097115, 0.048156], [115.05497, 0.045086], [117.057701, 0.341752], [117.064751, 0.048764], [117.070686, 0.063173], [119.086029, 0.142606], [121.089127, 0.156822], [122.097046, 0.55521], [122.10453, 0.089014], [124.112808, 0.050949], [130.065887, 0.113657], [131.073715, 0.141203], [132.044937, 0.124738], [133.053207, 0.087712], [135.105148, 0.057343], [136.076111, 0.076697], [136.112549, 0.093735], [141.058197, 0.04803], [142.066177, 0.048332], [143.074158, 0.097801], [144.081696, 0.059877], [145.053146, 0.405763], [145.06163, 0.068876], [146.061005, 0.108394], [147.068481, 0.195026], [148.075851, 0.047993], [154.065994, 0.269409], [154.075302, 0.049501], [155.073715, 0.114195], [156.081268, 0.043303], [157.088821, 0.049091], [158.060699, 0.084981], [159.06897, 0.133938], [160.076508, 0.824484], [160.084854, 0.121529], [165.07135, 0.041004], [166.065857, 0.049902], [167.073868, 0.303403], [167.083817, 0.071897], [168.081711, 0.650393], [168.090622, 0.133027], [169.0896, 0.608701], [169.097794, 0.114561], [170.060883, 0.094593], [171.068954, 0.043761], [172.076874, 0.255804], [172.085999, 0.042667], [173.048004, 0.161099], [173.084412, 0.110302], [174.092712, 0.178112], [180.081909, 0.473738], [180.089844, 0.088379], [181.089661, 0.653133], [181.098389, 0.128199], [182.061111, 0.272891], [182.069733, 0.05335], [182.097122, 0.167692], [183.068939, 0.175267], [183.10466, 0.098091], [184.07695, 0.203495], [185.08461, 0.070451], [186.091949, 0.093012], [188.071945, 0.148039], [188.107788, 0.061053], [191.07399, 0.062288], [192.082367, 0.226516], [193.089523, 0.263155], [193.100052, 0.045608], [194.097794, 0.406303], [194.106476, 0.084313], [195.069275, 0.214964], [195.080475, 0.078646], [195.105103, 0.164193], [195.115295, 0.040504], [196.077087, 0.575652], [196.085983, 0.088743], [196.112091, 0.072236], [197.084579, 1.0], [197.093552, 0.1955], [197.113281, 0.062671], [198.092484, 0.260657], [198.10141, 0.058109], [199.100327, 0.079817], [200.107864, 0.043092], [204.081573, 0.199318], [204.091156, 0.042624], [205.090088, 0.155371], [206.097412, 0.229671], [206.1064, 0.055332], [207.069138, 0.068016], [207.105194, 0.13507], [208.077164, 0.188746], [208.087738, 0.044968], [208.113007, 0.21169], [209.0849, 0.248761], [209.094193, 0.061304], [210.092392, 0.731526], [210.101181, 0.149127], [210.125824, 0.045689], [211.100403, 0.38219], [211.110229, 0.076847], [212.072281, 0.050345], [212.108276, 0.628047], [212.117889, 0.121448], [214.124146, 0.044687], [217.090012, 0.068432], [218.098236, 0.149061], [219.105545, 0.049916], [220.076889, 0.145583], [220.112793, 0.133478], [221.084671, 0.173899], [221.121445, 0.044742], [222.092606, 0.455178], [222.103149, 0.0921], [222.128738, 0.175071], [223.100616, 0.265866], [223.109711, 0.058466], [223.136917, 0.093465], [224.07196, 0.103129], [224.10817, 0.566645], [224.117889, 0.104349], [225.079437, 0.130633], [226.087158, 0.050068], [226.123581, 0.075278], [232.077515, 0.073757], [232.112595, 0.043583], [233.085724, 0.065477], [234.093033, 0.238645], [234.10318, 0.043204], [234.129059, 0.056759], [235.100464, 0.200772], [235.111526, 0.044133], [235.136887, 0.058171], [236.07103, 0.040233], [236.108719, 0.548442], [236.144379, 0.049256], [237.079071, 0.045829], [237.115814, 0.200316], [237.127518, 0.047274], [238.087555, 0.106262], [238.123947, 0.431663], [238.133896, 0.059655], [239.095383, 0.196494], [240.103836, 0.252064], [246.091904, 0.063558], [247.101089, 0.05309], [248.108337, 0.189419], [249.116318, 0.08177], [250.087357, 0.209307], [250.098541, 0.043701], [250.123886, 0.236602], [250.135223, 0.046851], [251.132477, 0.132845], [252.103119, 0.110122], [252.140228, 0.074734], [264.104095, 0.107566], [264.13913, 0.059628], [266.11911, 0.053784], [266.156067, 0.070103], [278.118927, 0.044698]], "ms2_explained_intensity": 0.9601}, {"metadata": {"COMPOUND_NAME": "Lochnericine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@](CC)(C1)[C@@H]6[C@@H](O6)CN5CC4)[H])OC", "INCHI": "InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474792", "EXTRACTSCAN": "233", "SCANS": "233", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "233", "FORMULA": "C21H24N2O3", "INCHIAUX": "AUVZFRDLRJQTQF-KXEYLTKFSA-N", "SELFIES": "[O][=C][Branch2][Ring2][#C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch1][C@@][Branch2][Ring1][#Branch2][C@][Branch1][Ring1][C][C][Branch1][Ring2][C][Ring1][#C][C@@H1][C@@H1][Branch1][Ring2][O][Ring1][Ring1][C][N][Ring1][#Branch2][C][C][Ring1][=N][H][O][C]", "SPLASH": "splash10-014i-0900000000-7094829b067f18d9e43f"}, "peaks": [[105.067451, 2380.458984], [106.062714, 3983.431885], [107.07135, 12094.490234], [108.078407, 123236.703125], [109.070747, 15742.169922], [110.093231, 5977.089844], [115.051559, 23875.179688], [117.06041, 3391.48291], [118.062256, 4633.540039], [119.071274, 2020.302002], [120.078827, 2408.98291], [122.093895, 48399.109375], [123.077499, 2903.188965], [124.072578, 5689.032227], [124.108757, 19904.509766], [126.08857, 5507.415039], [127.051498, 4044.625977], [128.052887, 7300.320801], [129.06636, 6517.013184], [130.06279, 12875.019531], [131.070908, 2176.418945], [134.094498, 7045.018066], [138.088776, 23103.230469], [139.052917, 5745.625], [140.051254, 6964.383789], [141.067596, 94194.96875], [142.064026, 20547.189453], [143.075363, 7314.966797], [144.078186, 17086.650391], [151.052261, 3120.38208], [152.051331, 2655.612061], [152.104462, 18692.099609], [153.056091, 15520.830078], [154.062866, 59162.640625], [156.078506, 17068.609375], [157.085358, 4582.092773], [158.09108, 2690.577881], [160.073547, 1599.657959], [166.063263, 16777.609375], [167.070999, 421117.8125], [167.184418, 12469.629883], [168.078842, 1672500.0], [168.192337, 105357.5], [171.091003, 2010.046997], [178.065125, 3047.800049], [179.075027, 1794.319946], [180.079391, 10870.599609], [181.067871, 10555.379883], [182.088943, 10817.919922], [183.089005, 6322.616211], [184.080948, 4162.439941], [185.082932, 4564.526855], [186.091553, 2847.212891], [191.072006, 2279.694092], [192.080383, 2857.200928], [193.086456, 7617.637207], [194.089264, 12892.459961], [195.088989, 9884.818359], [196.075012, 182822.40625], [197.09201, 6331.934082], [198.092102, 2595.579102], [200.105698, 12330.860352], [204.079712, 4065.583984], [205.085159, 3828.062012], [206.092636, 10047.990234], [207.096191, 10459.150391], [208.106613, 15403.339844], [209.107178, 7437.926758], [210.120789, 3255.136963], [213.077744, 2935.813965], [214.085953, 2831.931885], [217.088348, 3603.188965], [218.09375, 4291.756836], [219.096161, 5943.486816], [220.105408, 6010.970215], [221.107483, 8404.137695], [222.119431, 9933.668945], [223.104935, 2747.618896], [228.101196, 22799.089844], [231.097504, 2251.437012], [232.106812, 4084.511963], [233.108093, 4730.666016], [234.113281, 5769.621094], [235.119446, 7563.075195], [236.127121, 4518.685059], [237.120224, 4426.168945], [238.116638, 2250.362061], [245.107224, 8177.151855], [246.118423, 4553.300781], [247.122452, 8893.480469], [249.132782, 5472.98291], [250.12735, 2520.083984], [259.121429, 2728.456055], [260.127625, 2697.97998], [261.127716, 1682.295044], [263.124207, 4723.661133], [264.130554, 3345.702881], [265.144409, 2563.883057], [275.15213, 5660.746094], [293.165222, 29031.119141], [321.161682, 2652.270996]], "ms2_explained_intensity": 0.7977}, {"metadata": {"COMPOUND_NAME": "Lonicerine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "371.198000", "EXACTMASS": "370.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(CN1)\\[C@@H]2C[C@@]1([H])[C@@]34NC5=C([C@]3(C2(CO)C(OC)=O)CCO4)C=CC=C5", "INCHI": "InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474793", "EXTRACTSCAN": "234", "SCANS": "234", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "234", "FORMULA": "C21H26N2O4", "INCHIAUX": "OQJSSGHGITUGKL-MEASUVLSSA-N", "SELFIES": "[C][/C][=C][Branch1][Ring1][C][N][\\C@@H1][C][C@@][Ring1][Ring2][Branch1][C][H][C@@][N][C][=C][Branch2][Ring1][Branch2][C@][Ring1][Branch1][Branch1][=C][C][Ring1][#Branch2][Branch1][Ring1][C][O][C][Branch1][Ring1][O][C][=O][C][C][O][Ring1][#C][C][=C][C][=C][Ring1][P]", "SPLASH": "splash10-0a4i-0900000000-238853b13acd38cad13d"}, "peaks": [[105.071434, 1005.335999], [106.065697, 332925.40625], [106.072174, 44391.328125], [106.085922, 16205.290039], [107.073532, 25067.589844], [107.0802, 4959.785156], [107.094833, 1439.041016], [108.081505, 1191689.0], [108.088417, 67708.40625], [108.096161, 75893.476562], [108.105606, 70548.15625], [108.21212, 617.259277], [108.245934, 809.01123], [108.294594, 705.311218], [108.305855, 619.034729], [108.396057, 636.250305], [108.546036, 728.798218], [109.052208, 769.398071], [109.08844, 1548.784058], [115.054695, 607.680115], [117.058022, 696.134521], [117.070442, 925.639526], [118.065331, 1049.842041], [120.081764, 1270.344971], [122.060486, 1712.636963], [127.054413, 1063.686035], [128.063385, 822.057983], [129.071243, 3416.147949], [129.079025, 633.720215], [130.066452, 5244.063965], [130.074997, 791.189514], [131.073196, 891.338928], [132.081543, 2962.116943], [136.077728, 764.026306], [141.070404, 1653.704956], [142.066422, 2178.810059], [143.073547, 5128.854004], [143.080338, 1027.083008], [144.081512, 10607.120117], [144.089447, 2100.779053], [153.058487, 729.520386], [153.069885, 665.972778], [154.065948, 2364.263916], [154.086777, 687.522583], [155.073074, 1848.853027], [156.081345, 6443.946777], [156.090836, 1492.487061], [157.08876, 1359.984985], [158.097397, 9324.310547], [158.106705, 1453.265991], [167.073975, 11053.459961], [167.083008, 2287.628906], [167.096176, 708.58783], [168.082062, 33019.480469], [168.090057, 9954.791016], [168.108749, 1685.30603], [170.061569, 651.717529], [172.075836, 1779.94397], [174.093262, 1188.93396], [179.085434, 657.677673], [180.081223, 1726.678955], [181.090759, 749.659912], [182.097519, 1619.592041], [184.077072, 3106.60498], [184.086105, 651.656616], [186.092575, 4515.320801], [186.102402, 645.571411], [191.073318, 866.240112], [192.081879, 1013.632019], [193.089264, 2028.177979], [194.059494, 718.25], [194.097427, 6796.353027], [194.107361, 1236.807983], [196.076553, 2458.735107], [196.111725, 875.418213], [200.109009, 610.75], [204.081314, 2453.865967], [205.089905, 1868.040039], [206.096542, 2493.240967], [206.103073, 1052.239014], [207.104324, 971.63269], [207.108002, 661.004517], [208.114227, 1252.187012], [212.108475, 667.941711], [217.088577, 873.775879], [217.095261, 671.979797], [218.097855, 3235.657959], [219.106079, 2044.817017], [220.078201, 2851.88501], [220.113037, 2371.378906], [221.108963, 764.765686], [221.121475, 832.825012], [222.092529, 2182.058105], [223.099487, 662.407288], [224.108322, 1143.671021], [230.09787, 1141.947021], [231.106125, 1654.560059], [232.113586, 2636.62793], [232.124771, 695.440125], [233.084061, 1158.472046], [233.119141, 1196.944946], [233.125336, 1081.77002], [234.126923, 3510.570068], [236.107925, 1045.45105], [238.087555, 965.825623], [240.102402, 1008.445007], [243.106125, 769.502319], [244.112366, 838.125], [246.129028, 1087.457031], [247.138107, 611.243225], [248.108322, 1220.01001], [248.144073, 1046.244995], [250.124756, 863.739929], [258.127899, 942.363525], [262.124298, 1418.069946]], "ms2_explained_intensity": 0.8489}, {"metadata": {"COMPOUND_NAME": "Lumusidine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "687.389000", "EXACTMASS": "686.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](C1)([C@@]2([H])[C@@](C([C@@H](C)C3=C(OC)C=C(N(C)C4=C5C[C@]6([H])N(C)[C@@]4([H])C[C@]7([H])[C@@]6([H])COC=C7C(C)=O)C5=C3)=COC2)([H])C8)N(C)[C@]8([H])C9=C1C%10=CC=CC=C%10N9C", "INCHI": "InChI=1S/C43H50N4O4/c1-22(31-18-50-20-33-26(31)13-39-42-29(15-36(33)44(39)3)24-10-8-9-11-35(24)46(42)5)25-12-28-30-16-37-34-21-51-19-32(23(2)48)27(34)14-40(45(37)4)43(30)47(6)38(28)17-41(25)49-7/h8-12,17-19,22,26-27,33-34,36-37,39-40H,13-16,20-21H2,1-7H3/t22-,26-,27-,33+,34+,36-,37-,39-,40-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474794", "EXTRACTSCAN": "235", "SCANS": "235", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "235", "FORMULA": "C43H50N4O4", "INCHIAUX": "MBUOZOBRETYJPN-IIKXEXMISA-N", "SELFIES": "[H][C@][Branch1][C][C][Branch2][#Branch1][=Branch2][C@@][Branch1][C][H][C@@][Branch2][=Branch1][=N][C][Branch2][=Branch1][Ring1][C@@H1][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][N][N][Branch1][C][C][C][=C][C][C@][Branch1][C][H][N][Branch1][C][C][C@@][Ring1][Branch2][Branch1][C][H][C][C@][Branch1][C][H][C@@][Ring1][#Branch2][Branch1][C][H][C][O][C][=C][Ring1][Branch2][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#C][=C][O][C][Ring2][Ring2][Branch2][Branch1][C][H][C][N][Branch1][C][C][C@][Ring1][Ring2][Branch1][C][H][C][=C][Ring2][Ring2][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-0006-0109000000-fb245b9df35252a39954"}, "peaks": [[108.079422, 1334.76001], [109.064804, 1329.359985], [122.09568, 515.902588], [132.080978, 1030.571045], [144.079391, 927.307129], [146.097198, 810.843994], [150.091064, 1136.55896], [150.09465, 753.669922], [151.075241, 1142.134033], [158.093948, 695.638977], [158.098053, 952.823975], [162.090057, 934.051392], [164.107162, 1908.859009], [170.09613, 506.49881], [172.111984, 980.447327], [176.107483, 1519.061035], [181.087769, 997.762024], [182.095245, 1050.218994], [184.11203, 2079.947021], [190.086868, 2333.355957], [190.095901, 645.122498], [192.102036, 12970.30957], [192.11203, 1553.17395], [194.116867, 554.453613], [196.110886, 1058.480957], [197.106689, 3187.354004], [197.116257, 1000.146973], [198.112534, 1192.97998], [198.127335, 1066.324951], [199.123611, 680.896118], [200.106018, 545.183716], [201.114502, 813.396912], [202.120911, 510.114288], [208.111664, 561.026306], [211.122772, 662.776978], [212.106522, 743.067505], [213.138397, 2274.751953], [223.099716, 594.60498], [227.13092, 2367.900879], [238.123444, 1442.458008], [240.137283, 802.147827], [250.121033, 914.078186], [252.139984, 515.843872], [253.147949, 556.450623], [254.140701, 1528.708984], [264.137695, 1205.062988], [266.117523, 1700.196045], [269.165131, 1361.395996], [278.153076, 606.072815], [281.140533, 982.357971], [281.149353, 521.237915], [282.149445, 601.256226], [293.164459, 599.510376], [294.147675, 532.679688], [296.16571, 933.284973], [321.196228, 3774.239014], [321.208099, 698.88092], [324.159424, 23946.029297], [324.172058, 3820.839111], [324.187103, 1110.248047], [324.199982, 1015.495972], [350.176819, 578.174683], [363.209015, 737.440918], [378.191132, 1192.110962], [393.217438, 195949.09375], [393.230408, 36660.28125], [393.262115, 10487.040039], [393.532227, 507.962311], [394.239716, 648.497375], [547.309143, 549.152222], [687.384338, 695.820496], [687.395874, 898.390808]], "ms2_explained_intensity": 0.9826}, {"metadata": {"COMPOUND_NAME": "Lumusidine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "705.399000", "EXACTMASS": "704.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](C1)([C@@]2([H])[C@@](C([C@@H](C)C3=C(OC)C=C(N(C)C4=C5C[C@]6([H])N(C)[C@@]4([H])C[C@]7([H])[C@@]6([H])COC=C7C(C)=O)C5=C3)[C@H](O)OC2)([H])C8)N(C)[C@]8([H])C9=C1C%10=CC=CC=C%10N9C", "INCHI": "InChI=1S/C43H52N4O5/c1-21(40-27-14-38-41-28(23-10-8-9-11-33(23)46(41)5)15-35(45(38)4)32(27)20-52-43(40)49)24-12-26-29-16-34-31-19-51-18-30(22(2)48)25(31)13-37(44(34)3)42(29)47(6)36(26)17-39(24)50-7/h8-12,17-18,21,25,27,31-32,34-35,37-38,40,43,49H,13-16,19-20H2,1-7H3/t21-,25-,27+,31+,32+,34-,35-,37-,38-,40?,43+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474795", "EXTRACTSCAN": "236", "SCANS": "236", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "236", "FORMULA": "C43H52N4O5", "INCHIAUX": "OQZLRPXYWMXJCJ-PKQVUFLLSA-N", "SELFIES": "[H][C@][Branch1][C][C][Branch2][#Branch1][N][C@@][Branch1][C][H][C@@][Branch2][=Branch1][S][C][Branch2][=Branch1][Ring1][C@@H1][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][N][N][Branch1][C][C][C][=C][C][C@][Branch1][C][H][N][Branch1][C][C][C@@][Ring1][Branch2][Branch1][C][H][C][C@][Branch1][C][H][C@@][Ring1][#Branch2][Branch1][C][H][C][O][C][=C][Ring1][Branch2][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#C][C@H1][Branch1][C][O][O][C][Ring2][Ring2][=Branch2][Branch1][C][H][C][N][Branch1][C][C][C@][Ring1][Ring2][Branch1][C][H][C][=C][Ring2][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-0006-0109000000-e73f941555c0722ce529"}, "peaks": [[108.080887, 529.730225], [110.09584, 558.811584], [124.074554, 1112.113037], [132.080521, 482.703705], [146.09523, 543.724792], [148.074509, 504.009186], [150.08963, 530.653076], [158.096771, 709.574219], [164.106827, 878.246216], [170.097748, 657.556274], [172.112122, 447.851807], [176.106644, 413.258301], [184.111969, 1826.490967], [190.086365, 1574.557983], [192.101456, 11431.259766], [192.110367, 1996.281982], [192.123718, 424.720093], [194.115372, 436.790497], [194.11998, 426.246185], [197.106812, 1482.47998], [198.11026, 1367.780029], [198.114197, 653.947571], [198.128235, 1740.848022], [200.104477, 428.032104], [200.109375, 821.038086], [201.115509, 734.678589], [208.115204, 433.529114], [210.12854, 411.411804], [212.108078, 549.756287], [214.121643, 708.886719], [215.130798, 491.256897], [220.111008, 687.671509], [224.105438, 541.211426], [224.129486, 428.944702], [226.125, 583.571411], [227.129868, 1860.843994], [238.123108, 2085.512939], [239.118668, 912.058228], [240.135986, 521.793701], [251.155289, 719.484924], [253.132812, 464.5], [262.158783, 447.102295], [264.135956, 549.413818], [266.11618, 458.75], [267.149078, 427.184113], [269.164948, 1238.136963], [278.171021, 415.030487], [280.133911, 685.478516], [281.140472, 714.25], [282.17218, 488.232513], [294.145844, 523.885803], [294.149994, 448.450012], [296.163513, 1131.562012], [304.132233, 559.631287], [324.159515, 13475.049805], [324.171997, 2234.945068], [324.197845, 587.379211], [362.174438, 1024.45105], [363.204102, 700.67511], [363.208801, 675.537781], [377.185822, 954.728699], [378.193634, 619.398987], [379.197723, 1376.829956], [392.216064, 503.030304], [393.18042, 710.291504], [393.217163, 182622.0], [393.229065, 33449.410156], [393.253998, 9203.300781], [394.252899, 520.442078], [394.259796, 627.129517], [420.164978, 507.568207], [435.228424, 431.555511], [473.243164, 478.964508], [542.306641, 658.769775], [566.3125, 491.798615], [566.318787, 424.571411], [656.34082, 448.440186], [687.389526, 535.184082], [690.37384, 416.0], [705.396118, 1424.594971]], "ms2_explained_intensity": 0.9913}, {"metadata": {"COMPOUND_NAME": "Lumutinine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "673.372000", "EXACTMASS": "672.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](C1)([C@@]2([H])[C@@]([C@@](CC(C=C(C(C[C@]3([H])N(C)[C@@]4([H])C[C@]5([H])[C@@]3([H])COC=C5C(C)=O)=C4N6C)C6=C7)=C7O8)([H])[C@@]8(C)OC2)([H])C9)N(C)[C@]9([H])C%10=C1C%11=CC=CC=C%11N%10C", "INCHI": "InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)13-37-41-28(16-34(30)43(37)3)26-11-22-12-32-25-14-38-40-27(23-9-7-8-10-33(23)45(40)5)15-35(44(38)4)31(25)20-49-42(32,2)50-39(22)17-36(26)46(41)6/h7-11,17-18,24-25,30-32,34-35,37-38H,12-16,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,37-,38-,42-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474796", "EXTRACTSCAN": "237", "SCANS": "237", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "237", "FORMULA": "C42H48N4O4", "INCHIAUX": "YDYVUBYOCQJUBQ-LMLFJIIXSA-N", "SELFIES": "[H][C@][Branch1][C][C][Branch2][#Branch1][=N][C@@][Branch1][C][H][C@@][Branch2][=Branch1][P][C@@][Branch2][Branch1][#C][C][C][Branch2][Branch1][=Branch1][C][=C][Branch2][Ring2][=N][C][Branch2][Ring2][Ring2][C][C@][Branch1][C][H][N][Branch1][C][C][C@@][Branch1][C][H][C][C@][Branch1][C][H][C@@][Ring1][#Branch2][Branch1][C][H][C][O][C][=C][Ring1][Branch2][C][Branch1][C][C][=O][=C][Ring1][#C][N][C][C][Ring1][Ring1][=C][=C][Ring1][C][O][Branch1][C][H][C@@][Ring1][Ring1][Branch1][C][C][O][C][Ring2][Ring2][Branch2][Branch1][C][H][C][N][Branch1][C][C][C@][Ring1][Ring2][Branch1][C][H][C][=C][Ring2][Ring2][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-014i-0129000000-01258021a1cec136e91f"}, "peaks": [[107.074081, 274.727295], [111.08049, 323.289307], [124.075119, 460.391602], [144.078323, 216.5625], [151.075897, 279.799988], [158.095581, 260.064514], [164.10611, 515.507019], [181.089096, 361.333313], [182.092957, 342.384094], [182.102829, 202.379501], [188.10791, 250.446396], [190.085861, 409.456909], [192.1008, 780.322388], [197.106522, 940.579224], [197.116058, 361.355896], [200.10083, 243.694], [200.13028, 225.625], [210.08783, 256.030914], [210.126358, 212.625], [211.014008, 264.818207], [212.105865, 264.003601], [225.139496, 355.9263], [236.103333, 260.007385], [237.113388, 400.240387], [238.121323, 505.352203], [238.127472, 283.877594], [239.116699, 356.204987], [241.131271, 287.125], [250.122696, 363.06131], [251.157898, 223.240402], [252.101654, 521.626221], [252.109924, 225.0], [253.10675, 215.25], [253.111588, 227.587006], [277.105591, 206.0625], [292.134155, 423.409607], [295.120056, 577.844421], [295.1315, 242.800003], [296.125854, 2191.568115], [296.137787, 426.395691], [306.149567, 436.0], [308.184296, 349.371887], [309.197357, 1900.202026], [309.208069, 441.273804], [319.115051, 369.612793], [332.153687, 233.0], [334.141693, 465.560303], [365.185577, 24066.599609], [365.197449, 5333.817871], [365.215271, 1124.027954], [365.229401, 953.384583], [365.280762, 253.493896], [379.203094, 644.733826], [404.203918, 346.054413], [473.262726, 241.123093], [642.333557, 255.756302], [673.363831, 243.556793], [673.374939, 325.654114]], "ms2_explained_intensity": 0.9597}, {"metadata": {"COMPOUND_NAME": "Lumutinine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "673.373000", "EXACTMASS": "672.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](C1)([C@@]2([H])[C@@]([C@@](CC3=C4C(C(C[C@]5([H])N(C)[C@@]6([H])C[C@]7([H])[C@@]5([H])COC=C7C(C)=O)=C6N4C)=CC=C3O8)([H])[C@@]8(C)OC2)([H])C9)N(C)[C@]9([H])C%10=C1C%11=CC=CC=C%11N%10C", "INCHI": "InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)14-36-41-27(17-34(30)43(36)3)23-11-12-38-28(39(23)46(41)6)13-32-25-15-37-40-26(22-9-7-8-10-33(22)45(40)5)16-35(44(37)4)31(25)20-49-42(32,2)50-38/h7-12,18,24-25,30-32,34-37H,13-17,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,36-,37-,42-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474797", "EXTRACTSCAN": "238", "SCANS": "238", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "238", "FORMULA": "C42H48N4O4", "INCHIAUX": "DNJGHPRRCVYEAK-USFITAIASA-N", "SELFIES": "[H][C@][Branch1][C][C][Branch2][#Branch1][N][C@@][Branch1][C][H][C@@][Branch2][=Branch1][S][C@@][Branch2][Branch1][=C][C][C][=C][C][Branch2][Ring2][S][C][Branch2][Ring2][Ring2][C][C@][Branch1][C][H][N][Branch1][C][C][C@@][Branch1][C][H][C][C@][Branch1][C][H][C@@][Ring1][#Branch2][Branch1][C][H][C][O][C][=C][Ring1][Branch2][C][Branch1][C][C][=O][=C][Ring1][#C][N][Ring2][Ring1][Branch2][C][=C][C][=C][Ring2][Ring1][=N][O][Branch1][C][H][C@@][Ring1][Ring1][Branch1][C][C][O][C][Ring2][Ring2][Branch2][Branch1][C][H][C][N][Branch1][C][C][C@][Ring1][Ring2][Branch1][C][H][C][=C][Ring2][Ring2][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-0006-0930000000-9c6a60b5eaec5c0e287d"}, "peaks": [[108.080482, 0.055721], [112.0755, 0.029194], [122.096344, 0.024996], [124.075615, 0.511349], [124.083031, 0.081162], [124.095428, 0.025668], [132.080643, 0.108425], [132.087891, 0.037851], [138.091171, 0.035948], [144.080261, 0.133228], [146.096619, 0.060322], [148.074234, 0.025264], [149.081863, 0.026569], [150.090851, 0.115684], [151.075287, 0.065687], [158.096237, 0.226158], [158.104263, 0.049818], [164.105972, 0.088359], [170.096909, 0.0532], [172.113251, 0.035358], [174.09166, 0.055004], [182.095901, 0.151404], [184.111313, 0.075304], [187.123337, 0.040023], [190.086304, 0.149343], [190.09613, 0.025161], [192.101608, 1.0], [192.110336, 0.189408], [192.122498, 0.050839], [192.133041, 0.044141], [194.096375, 0.141359], [194.105667, 0.031092], [196.113464, 0.083015], [197.107437, 0.304448], [197.117493, 0.056157], [198.11348, 0.142675], [198.124207, 0.055107], [199.122803, 0.10561], [199.129288, 0.029463], [205.088104, 0.03011], [208.112015, 0.155459], [208.123337, 0.030503], [210.091003, 0.048109], [210.127731, 0.069819], [212.106689, 0.133127], [212.115295, 0.057942], [212.131561, 0.038401], [213.137177, 0.036191], [220.112305, 0.079819], [225.101654, 0.099828], [225.106964, 0.038476], [225.140228, 0.030369], [226.122009, 0.034468], [235.133667, 0.024581], [237.139847, 0.036105], [238.122559, 0.16572], [238.130432, 0.038671], [251.153671, 0.140308], [251.16188, 0.033781], [269.165192, 0.181312], [269.175629, 0.043496], [291.185913, 0.044633], [296.125702, 0.058949], [308.183685, 0.034952], [309.193512, 0.063175], [321.193573, 0.045219], [334.143066, 0.046366], [349.191742, 0.027588], [365.18576, 0.201085], [365.197784, 0.056481], [405.216583, 0.038877], [441.21817, 0.031564], [442.219849, 0.026465], [443.230286, 0.038612], [459.227539, 0.073597], [461.242981, 0.041992], [642.329285, 0.045918], [672.360901, 0.025446], [673.376099, 0.106675]], "ms2_explained_intensity": 0.9549}, {"metadata": {"COMPOUND_NAME": "Lundurine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.165000", "EXACTMASS": "366.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C=C[C@]23CC[C@]4([C@H]5C3)N(C(OC)=O)C6=CC=C(OC)C=C6[C@]45CCN21", "INCHI": "InChI=1S/C21H22N2O4/c1-26-13-3-4-15-14(11-13)20-9-10-22-17(24)5-6-19(22)7-8-21(20,16(20)12-19)23(15)18(25)27-2/h3-6,11,16H,7-10,12H2,1-2H3/t16-,19+,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474798", "EXTRACTSCAN": "239", "SCANS": "239", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "239", "FORMULA": "C21H22N2O4", "INCHIAUX": "KLGUGGCHIYKHRC-NASSWSRMSA-N", "SELFIES": "[O][=C][C][=C][C@@][C][C][C@][Branch1][Branch1][C@H1][C][Ring1][=Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@][Ring1][P][Ring1][S][C][C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-074j-0950000000-16a939a7ff12f91f20ec"}, "peaks": [[108.043892, 0.957441], [108.137573, 0.039912], [115.054123, 0.059981], [122.059776, 0.396731], [127.054222, 0.036788], [128.059875, 0.059421], [129.067764, 0.048167], [130.068039, 0.033893], [133.049728, 0.031891], [141.068405, 0.040568], [142.067337, 0.028328], [143.074051, 0.045882], [144.080841, 0.090989], [146.059875, 0.024936], [153.069046, 0.037797], [154.065765, 0.155937], [155.072952, 0.183796], [156.079529, 0.037668], [157.086304, 0.042875], [158.093231, 0.037124], [160.075272, 0.02976], [165.067993, 0.026243], [166.065079, 0.0249], [167.072266, 0.123346], [168.080612, 0.181255], [169.088608, 0.369499], [170.095627, 0.210831], [171.093475, 0.037098], [172.079407, 0.057358], [179.07225, 0.039198], [180.080917, 0.067669], [181.087494, 0.148646], [182.059372, 0.077215], [182.093079, 0.166873], [183.069031, 0.149923], [184.073593, 0.047162], [184.107666, 0.130817], [185.118835, 0.107058], [186.091919, 0.071103], [187.100266, 0.039153], [196.077988, 0.127886], [196.107849, 0.07566], [197.084732, 0.315333], [197.098633, 0.036902], [198.091125, 0.542823], [199.09639, 0.033138], [210.086533, 0.071299], [212.106567, 0.813228], [213.114243, 0.384446], [214.119125, 0.049297], [222.091156, 0.056719], [225.078766, 0.054542], [226.122162, 0.030536], [228.138596, 0.117692], [240.102768, 0.34762], [241.103317, 0.029616], [242.08075, 0.0503], [256.09317, 0.050323], [257.105042, 0.117878], [272.128326, 1.0], [272.274628, 0.037894], [273.129639, 0.035949], [335.140228, 0.036658], [367.165161, 0.063981]], "ms2_explained_intensity": 0.9154}, {"metadata": {"COMPOUND_NAME": "Lyaline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "346.155000", "EXACTMASS": "345.148", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=CN[C@H]2[C@](C=C)([H])[C@@H]1CC3=C4N2C5=C(C4=CC=N3)C=CC=C5", "INCHI": "InChI=1S/C21H19N3O2/c1-3-12-15-10-17-19-14(8-9-22-17)13-6-4-5-7-18(13)24(19)20(12)23-11-16(15)21(25)26-2/h3-9,11-12,15,20,23H,1,10H2,2H3/t12-,15-,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474799", "EXTRACTSCAN": "240", "SCANS": "240", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "240", "FORMULA": "C21H19N3O2", "INCHIAUX": "JTTRUFOGCIVOCO-NRKGENKXSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][N][C@H1][C@][Branch1][Ring1][C][=C][Branch1][C][H][C@@H1][Ring1][=Branch2][C][C][=C][N][Ring1][#Branch2][C][=C][Branch1][=Branch2][C][Ring1][Branch1][=C][C][=N][Ring1][=Branch2][C][=C][C][=C][Ring1][#Branch2]", "SPLASH": "splash10-03e9-0920000000-cc9ca81f863c3aee1c78"}, "peaks": [[104.049507, 0.334868], [104.056503, 0.031749], [105.057289, 0.052649], [115.054329, 0.124351], [134.060196, 0.060636], [142.06517, 0.03579], [154.065262, 0.049857], [164.070877, 1.0], [164.079483, 0.067488], [164.100967, 0.029491], [168.068527, 0.042824], [181.076294, 0.076139], [182.084015, 0.208259], [182.093445, 0.026011], [183.091858, 0.480778], [183.100754, 0.045249], [206.083771, 0.04036], [217.075989, 0.025263], [218.083984, 0.05937], [219.091599, 0.043186], [230.084213, 0.032038], [243.091904, 0.121999], [244.099762, 0.057673], [245.10759, 0.209851], [245.118286, 0.02487], [269.107635, 0.031557], [270.102966, 0.038077], [299.105713, 0.028686]], "ms2_explained_intensity": 0.9619}, {"metadata": {"COMPOUND_NAME": "Lyaloside", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "527.202000", "EXACTMASS": "526.195", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@@H]1[C@](C(C(OC)=O)=CO[C@H]1OC2C(O)C(O)C(O)C(O2)CO)([H])CC3=NC=CC4=C3NC5=CC=CC=C45", "INCHI": "InChI=1S/C27H30N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-9,12-13,16,20,22-24,26-27,29-33H,1,10-11H2,2H3/t13-,16+,20?,22?,23?,24?,26+,27?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474800", "EXTRACTSCAN": "241", "SCANS": "241", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "241", "FORMULA": "C27H30N2O9", "INCHIAUX": "VXUXCAXVQWIEMN-RUJRKKBZSA-N", "SELFIES": "[C][=C][C@@H1][C@][Branch2][Ring2][Branch1][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][C@H1][Ring1][#Branch2][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring2][O][Ring1][=Branch2][C][O][Branch1][C][H][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]", "SPLASH": "splash10-03e9-0291000000-333d22c2926b2b7b3360"}, "peaks": [[181.075943, 0.026984], [182.083893, 0.780204], [182.091858, 0.091738], [182.114395, 0.039971], [206.083694, 0.044098], [207.091629, 0.203151], [207.101074, 0.038124], [208.099106, 0.080627], [219.091904, 0.038518], [235.086624, 0.498715], [235.096878, 0.080319], [235.122238, 0.061027], [245.107071, 0.036944], [247.086456, 0.093973], [259.122711, 0.025263], [261.065765, 0.157074], [261.075592, 0.030277], [261.10199, 0.026652], [263.081573, 1.0], [263.091034, 0.108684], [263.118225, 0.104774], [267.112671, 0.063198], [277.097015, 0.111958], [277.107178, 0.033113], [277.133514, 0.106746], [287.117493, 0.061213], [287.127563, 0.029344], [295.107544, 0.061444], [305.128326, 0.189646], [305.13913, 0.040339], [315.112457, 0.051923], [333.123413, 0.051794], [337.154358, 0.031722], [365.149384, 0.073943]], "ms2_explained_intensity": 0.9706}, {"metadata": {"COMPOUND_NAME": "Macralstonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "705.400000", "EXACTMASS": "704.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C(=C5)C[C@@H]6[C@@H]7C[C@H]8C9=C(C[C@@H]([C@@H]7CO[C@]6(C)O)N8C)C1=CC=CC=C1N9C)OC", "INCHI": "InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3/t25-,26+,31+,32+,33+,35-,36-,38-,39-,43-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474801", "EXTRACTSCAN": "242", "SCANS": "242", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "242", "FORMULA": "C43H52N4O5", "INCHIAUX": "JGXFRVOHTXTCCH-ODTJQGTCSA-N", "SELFIES": "[C][C][=Branch1][C][=O][C][=C][O][C][C@@H1][C@H1][Ring1][=Branch1][C][C@H1][C][=C][Branch1][=Branch2][C][C@@H1][Ring1][Branch2][N][Ring1][=Branch1][C][C][=C][Branch1][Branch1][N][Ring1][=Branch2][C][C][=C][Branch2][Branch1][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][C@@H1][C@@H1][C][C@H1][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][=N][C@@H1][Ring1][Branch2][C][O][C@][Ring1][N][Branch1][C][C][O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][O][C]", "SPLASH": "splash10-004i-0109000000-bc9788729bdcf6098c34"}, "peaks": [[108.080093, 1121.473999], [123.0429, 658.225525], [124.075638, 3213.746094], [124.084557, 503.047302], [132.080521, 1212.109009], [133.065994, 502.1828], [144.08049, 1305.878052], [146.096817, 760.184082], [148.074158, 1001.249023], [150.089767, 1098.459961], [151.076004, 1305.78894], [151.085403, 500.424408], [158.096161, 2386.133057], [158.102951, 826.202881], [162.090912, 693.786499], [164.107101, 1606.498047], [172.113647, 586.894226], [174.091431, 624.411621], [182.096436, 1058.628052], [184.111786, 3024.968994], [190.086304, 8114.172852], [190.093521, 1182.218994], [192.101959, 10886.169922], [192.111328, 2823.102051], [192.12204, 558.280273], [192.134537, 530.983398], [194.098083, 1133.47998], [194.117126, 567.657288], [196.112823, 696.833313], [197.106964, 2190.177002], [199.123474, 523.036621], [208.111755, 1641.222046], [210.128677, 510.020386], [211.12146, 665.085327], [212.106247, 885.768982], [213.116089, 2104.01001], [213.138748, 610.173584], [224.106476, 1461.139038], [237.136932, 682.551208], [238.123566, 585.635498], [239.117065, 751.144226], [239.155273, 674.94519], [240.12471, 1463.900024], [240.137283, 767.00177], [251.154633, 2816.64209], [252.101166, 501.969696], [253.109924, 663.332397], [255.148392, 900.659302], [266.117157, 815.91272], [267.124695, 1427.687988], [269.15976, 795.757874], [269.169556, 553.758972], [280.133392, 905.540283], [282.149353, 963.265686], [310.144226, 13461.780273], [310.155792, 2701.858887], [310.171478, 775.0], [310.177216, 647.391296], [310.184357, 601.142822], [334.172089, 582.209229], [348.15976, 561.141602], [349.190643, 1317.420044], [379.201782, 181012.40625], [379.213409, 35469.96875], [379.239288, 9770.683594], [380.226166, 674.680481], [503.254303, 515.66687], [656.342957, 500.520813], [674.348145, 891.937012], [687.38501, 830.827209], [687.397705, 774.59259], [690.375732, 606.142395], [705.40155, 5207.415039], [705.41095, 2873.735107], [705.422058, 1036.581055]], "ms2_explained_intensity": 0.9633}, {"metadata": {"COMPOUND_NAME": "Macrocarpamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "643.363000", "EXACTMASS": "642.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C\\1/CN2CC[C@@H]3C4=CC=CC=C4N5[C@@]3([C@@H]2C[C@@H]1[C@H]5C(=O)OC)/C=C/C6=COC[C@@H]7[C@H]6C[C@H]8C9=C(C[C@@H]7N8C)C1=CC=CC=C1N9C", "INCHI": "InChI=1S/C41H46N4O3/c1-5-24-21-44-17-15-32-27-11-7-9-13-34(27)45-39(40(46)47-4)29(24)20-37(44)41(32,45)16-14-25-22-48-23-31-28(25)18-36-38-30(19-35(31)42(36)2)26-10-6-8-12-33(26)43(38)3/h5-14,16,22,28-29,31-32,35-37,39H,15,17-21,23H2,1-4H3/b16-14+,24-5-/t28-,29-,31+,32+,35-,36-,37-,39-,41-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474802", "EXTRACTSCAN": "243", "SCANS": "243", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "243", "FORMULA": "C41H46N4O3", "INCHIAUX": "NOKYQXVIWFQLED-HXCLOJFDSA-N", "SELFIES": "[C][/C][=C][/C][N][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@][Ring1][=Branch2][Branch1][P][C@@H1][Ring1][=N][C][C@@H1][\\-Ring1][P][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][O][C][C@@H1][C@H1][Ring1][=Branch1][C][C@H1][C][=C][Branch1][=Branch2][C][C@@H1][Ring1][Branch2][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C]", "SPLASH": "splash10-0k97-0893011000-cae88f971f9086a80329"}, "peaks": [[107.072182, 0.063335], [108.080498, 0.061095], [110.094734, 0.040356], [117.069946, 0.048538], [120.081856, 0.053469], [121.089073, 0.039156], [122.060173, 0.055185], [130.06485, 0.055772], [132.079605, 0.043074], [142.065567, 0.080624], [143.073318, 0.15573], [144.080826, 0.510518], [144.088333, 0.103345], [154.064407, 0.031815], [156.080963, 0.033729], [158.096924, 0.432463], [158.104874, 0.068005], [162.090942, 0.104309], [162.099197, 0.036448], [167.073669, 0.049672], [168.080948, 0.034514], [170.095642, 0.199068], [170.104309, 0.044233], [171.091217, 0.076627], [172.109848, 0.095109], [172.114166, 0.045603], [174.090683, 0.043264], [180.101395, 0.047158], [181.086594, 0.098011], [181.097351, 0.033078], [182.081604, 0.030903], [182.095871, 0.378725], [182.105515, 0.069919], [183.088257, 0.033012], [184.074127, 0.031191], [184.11235, 0.203725], [184.122711, 0.04409], [185.10611, 0.049954], [188.070724, 0.035056], [194.096008, 0.294457], [194.101334, 0.046882], [196.112198, 0.086655], [197.107178, 1.0], [197.117065, 0.117175], [197.129059, 0.035772], [197.13974, 0.037972], [198.125183, 0.035271], [199.122711, 0.298562], [199.133179, 0.064042], [202.086517, 0.870538], [202.095184, 0.139254], [202.107132, 0.04071], [202.118973, 0.039457], [205.086105, 0.058567], [208.112091, 0.160428], [208.12294, 0.031867], [210.091766, 0.03948], [210.116119, 0.082283], [210.127029, 0.109139], [210.136703, 0.038786], [211.114197, 0.046076], [211.123062, 0.249741], [212.131302, 0.11231], [213.137985, 0.205429], [213.1483, 0.059259], [214.087448, 0.083412], [216.100937, 0.100351], [216.106903, 0.036892], [218.094559, 0.059158], [218.100143, 0.031236], [219.10408, 0.057516], [220.111053, 0.137095], [220.120941, 0.04077], [222.127502, 0.055358], [223.106644, 0.032457], [223.124191, 0.220955], [223.136963, 0.045426], [224.10968, 0.034384], [225.138596, 0.154044], [231.1129, 0.08684], [232.110352, 0.047755], [233.12265, 0.041317], [234.126511, 0.098516], [235.124283, 0.06843], [236.129944, 0.135344], [236.14151, 0.055937], [237.137283, 0.269695], [237.145187, 0.086123], [237.150604, 0.060293], [240.102707, 0.046352], [246.127777, 0.191275], [246.138519, 0.033188], [248.143463, 0.06099], [249.139145, 0.075346], [251.154648, 0.162164], [251.163361, 0.033891], [254.117111, 0.094037], [254.127869, 0.033094], [257.119537, 0.045895], [258.126648, 0.150166], [258.137207, 0.049556], [260.143158, 0.045433], [263.153351, 0.075949], [264.137817, 0.118747], [264.160034, 0.043766], [266.113922, 0.030696], [266.155121, 0.032895], [268.131287, 0.060401], [271.137878, 0.034929], [272.14386, 0.144535], [272.156799, 0.040493], [274.122437, 0.030872], [275.154053, 0.045709], [276.139496, 0.065565], [276.174255, 0.033721], [287.154327, 0.04104], [289.167175, 0.038358], [290.154816, 0.038106], [294.148224, 0.082647], [295.143768, 0.075128], [306.14798, 0.049965], [307.180695, 0.844519], [307.1922, 0.182064], [307.205383, 0.042573], [307.217926, 0.049876], [319.159119, 0.034978], [319.178741, 0.04758], [320.162445, 0.040794], [322.162842, 0.032104], [323.17511, 0.263152], [323.187866, 0.05484], [326.19046, 0.034406], [327.181091, 0.030909], [332.163818, 0.259526], [332.179871, 0.047861], [340.165466, 0.032429], [346.178772, 0.034513], [348.172974, 0.031412], [349.190979, 0.051343], [354.183929, 0.073432], [354.194427, 0.0404], [358.183075, 0.041237], [380.196442, 0.043593], [384.200409, 0.039801], [386.172668, 0.032327], [386.210754, 0.054045], [387.205627, 0.031917], [405.230408, 0.0333], [407.241028, 0.038923], [414.205627, 0.071608], [425.26001, 0.040225], [431.231384, 0.052097], [439.234772, 0.041232], [451.23941, 0.037975], [468.266113, 0.035042], [481.249573, 0.045797], [498.274933, 0.074995], [535.269836, 0.034385], [540.302124, 0.035401], [566.319458, 0.049832], [583.341309, 0.353716], [583.353333, 0.157971], [583.37793, 0.032747], [586.304871, 0.030719], [595.298706, 0.036365], [612.320312, 0.055566], [614.332397, 0.032076], [626.335266, 0.147522], [626.346924, 0.043589], [626.354736, 0.035969], [643.36322, 0.758537], [643.41394, 0.037655], [643.42157, 0.042071]], "ms2_explained_intensity": 0.9117}, {"metadata": {"COMPOUND_NAME": "Macrocarpine D", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.206000", "EXACTMASS": "326.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]([C@]2([H])C[C@@]3([H])C4=C(C5=CC=CC=C5N4)C[C@@](N3C)([H])[C@]2([H])CO1)CO", "INCHI": "InChI=1S/C20H26N2O2/c1-11-15(9-23)13-7-19-20-14(12-5-3-4-6-17(12)21-20)8-18(22(19)2)16(13)10-24-11/h3-6,11,13,15-16,18-19,21,23H,7-10H2,1-2H3/t11-,13-,15-,16+,18-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474803", "EXTRACTSCAN": "244", "SCANS": "244", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "244", "FORMULA": "C20H26N2O2", "INCHIAUX": "VTKMAZPMLOELMZ-WVMOBLFMSA-N", "SELFIES": "[C][C@H1][C@@H1][Branch2][Ring2][S][C@][Branch1][C][H][C][C@@][Branch1][C][H][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@@][Branch1][Branch1][N][Ring1][=C][C][Branch1][C][H][C@][Ring2][Ring1][Ring2][Branch1][C][H][C][O][Ring2][Ring1][=Branch2][C][O]", "SPLASH": "splash10-00lu-0910000000-4eb760463883abd8f660"}, "peaks": [[103.054054, 0.045424], [105.069969, 0.058317], [106.065086, 0.039944], [107.049004, 0.029188], [107.085152, 0.036741], [108.080658, 0.140979], [109.064636, 0.074895], [110.096497, 0.068313], [115.05394, 0.065039], [117.057014, 0.080538], [117.069565, 0.084134], [118.064919, 0.05622], [119.085938, 0.041266], [127.054298, 0.043374], [128.061859, 0.063181], [129.069656, 0.176747], [129.076889, 0.030621], [130.065033, 0.753662], [130.072647, 0.122735], [130.091476, 0.030967], [131.072983, 0.156121], [132.080902, 0.082564], [142.065857, 0.030916], [143.072937, 0.155616], [143.084442, 0.046251], [144.080811, 1.0], [144.088394, 0.14552], [144.108322, 0.043144], [154.064957, 0.118957], [154.073883, 0.024996], [155.072937, 0.179076], [155.082748, 0.030963], [156.080612, 0.300206], [156.089172, 0.043026], [158.09639, 0.070768], [165.069992, 0.049741], [166.06485, 0.028621], [166.122711, 0.028097], [167.072952, 0.515185], [167.082382, 0.100962], [168.080917, 0.747813], [168.089447, 0.11819], [168.106003, 0.030822], [169.088776, 0.128859], [170.096649, 0.129891], [179.085693, 0.031118], [180.080902, 0.68457], [180.089584, 0.116074], [180.111847, 0.030449], [181.088593, 0.308219], [181.096695, 0.060285], [182.096008, 0.301582], [182.104431, 0.048175], [191.072784, 0.068685], [192.080643, 0.112604], [192.090561, 0.028548], [193.088547, 0.388991], [193.097839, 0.070307], [194.09642, 0.351302], [194.105347, 0.06365], [195.104187, 0.089267], [196.11264, 0.120069], [204.080688, 0.150164], [204.091354, 0.028124], [205.088211, 0.123963], [206.096664, 0.235444], [206.105743, 0.04525], [207.104111, 0.069171], [208.112106, 0.348394], [208.121155, 0.063377], [210.127396, 0.036501], [217.088394, 0.062098], [218.09671, 0.17659], [218.106476, 0.032264], [219.103912, 0.095376], [220.112137, 0.109408], [221.118912, 0.034974], [222.128113, 0.032566], [232.11174, 0.065452], [234.127808, 0.057505]], "ms2_explained_intensity": 0.9849}, {"metadata": {"COMPOUND_NAME": "Macrodasine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "455.254000", "EXACTMASS": "454.247", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]1(O2)[C@@]([C@]3([H])C[C@@]4([H])C5=C(C6=CC=CC=C6N5C)C[C@@](N4C)([H])[C@]3([H])CO1)([H])C[C@@]72[C@@H](O)C[C@@H](O7)CO", "INCHI": "InChI=1S/C26H34N2O5/c1-25-19(11-26(33-25)23(30)8-14(12-29)32-26)16-9-22-24-17(10-21(27(22)2)18(16)13-31-25)15-6-4-5-7-20(15)28(24)3/h4-7,14,16,18-19,21-23,29-30H,8-13H2,1-3H3/t14-,16-,18-,19+,21+,22+,23-,25+,26-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474804", "EXTRACTSCAN": "245", "SCANS": "245", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "245", "FORMULA": "C26H34N2O5", "INCHIAUX": "PLQILWGOPQNEFW-DIEFOPEZSA-N", "SELFIES": "[C][C@][Branch1][C][O][C@@][Branch2][Ring2][P][C@][Branch1][C][H][C][C@@][Branch1][C][H][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C@@][Branch1][Branch1][N][Ring1][#C][C][Branch1][C][H][C@][Ring2][Ring1][Branch1][Branch1][C][H][C][O][Ring2][Ring1][O][Branch1][C][H][C][C@][Ring2][Ring1][=N][C@@H1][Branch1][C][O][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O]", "SPLASH": "splash10-0ac3-0950000000-bc50d94d6e5e032eb1ac"}, "peaks": [[100.075272, 0.031039], [105.069618, 0.063221], [107.049103, 0.040948], [107.07312, 0.102347], [108.080902, 0.048293], [109.06498, 0.087361], [117.069725, 0.057053], [118.064629, 0.045197], [120.080856, 0.043303], [121.064751, 0.112892], [121.071793, 0.02464], [122.058632, 0.026088], [124.075478, 0.612693], [124.082291, 0.130089], [124.093468, 0.025187], [125.059753, 0.026031], [129.06955, 0.030142], [131.072144, 0.036935], [131.084747, 0.030885], [132.080841, 0.109806], [133.06485, 0.027475], [135.081375, 0.036299], [137.059692, 0.033586], [143.072922, 0.034656], [143.085205, 0.029162], [144.080704, 0.929], [144.089417, 0.262901], [144.09964, 0.036215], [144.109085, 0.032635], [145.06459, 0.044056], [147.08017, 0.044046], [156.080811, 0.024895], [157.088654, 0.106956], [158.096252, 0.966756], [158.104675, 0.19056], [158.125122, 0.035447], [161.059769, 0.028051], [162.091278, 0.028709], [163.074875, 0.038346], [167.072601, 0.140739], [167.083298, 0.039948], [168.080276, 0.08073], [169.088776, 0.079552], [170.096268, 0.266759], [170.105316, 0.050203], [172.112045, 0.156993], [181.087997, 0.220235], [181.096985, 0.048526], [182.09639, 0.650505], [182.104965, 0.137611], [182.117355, 0.026056], [183.091202, 0.079646], [184.11203, 0.332908], [184.121597, 0.053401], [185.107407, 0.026032], [193.088379, 0.225219], [194.096222, 0.460136], [194.106186, 0.093375], [194.11763, 0.030386], [195.103897, 0.641723], [196.111984, 0.236851], [197.115829, 0.089129], [198.091125, 0.033254], [198.128616, 0.03413], [199.122864, 0.082451], [204.079788, 0.030881], [205.088211, 0.102925], [206.096237, 0.039029], [207.103653, 0.150634], [207.113739, 0.036473], [208.11203, 1.0], [208.121185, 0.183528], [208.134064, 0.046488], [208.14447, 0.036059], [209.106262, 0.033199], [210.090607, 0.040867], [210.127258, 0.217414], [210.137222, 0.053307], [211.122574, 0.070094], [213.138962, 0.092826], [213.150543, 0.025106], [218.096344, 0.073033], [219.104248, 0.06918], [220.111588, 0.425059], [220.121567, 0.300188], [220.135437, 0.024831], [221.108063, 0.030574], [223.122742, 0.099746], [224.107208, 0.095081], [225.138702, 0.036518], [226.123093, 0.031343], [231.104034, 0.060208], [232.111496, 0.112233], [233.120255, 0.064612], [234.128036, 0.199462], [234.137421, 0.025575], [235.122665, 0.069288], [236.10704, 0.047954], [236.141968, 0.070548], [237.139053, 0.092068], [238.122406, 0.136371], [238.133469, 0.02961], [239.154388, 0.123569], [239.163666, 0.037541], [240.137848, 0.027268], [244.112656, 0.03826], [245.119766, 0.047312], [246.127121, 0.126872], [248.107544, 0.032275], [248.143066, 0.07816], [249.137695, 0.064771], [250.121857, 0.038443], [250.145691, 0.025993], [251.154022, 0.415751], [251.16394, 0.102444], [256.112915, 0.025676], [257.11969, 0.025961], [258.127319, 0.067868], [259.135925, 0.041091], [260.143219, 0.095054], [264.136566, 0.048572], [264.142029, 0.024867], [269.120361, 0.024791], [270.127106, 0.027396], [272.143158, 0.029205], [276.138275, 0.033877], [278.153381, 0.03408], [292.154633, 0.034482], [302.154694, 0.027153], [395.232513, 0.030286]], "ms2_explained_intensity": 0.9732}, {"metadata": {"COMPOUND_NAME": "Macusine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "309.196000", "EXACTMASS": "309.197", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C\\C=C1\\C[N+]2(C)C3Cc4c([nH]c5ccccc45)C2CC1C3CO", "INCHI": "InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474805", "EXTRACTSCAN": "246", "SCANS": "246", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "246", "FORMULA": "C20H25N2O+", "INCHIAUX": "KRTATNOTKFNEFT-BASWHVEKSA-N", "SELFIES": "[C][\\C][=C][\\C][N+1][Branch1][C][C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][C][C][Ring1][#C][C][O]", "SPLASH": "splash10-05gi-0920000000-322d35b9419bc865f97d"}, "peaks": [[103.054535, 0.030713], [105.070015, 0.074298], [106.064919, 0.062904], [107.072701, 0.234498], [107.080322, 0.025124], [108.080269, 0.080171], [115.054382, 0.04535], [117.057205, 0.104423], [117.069969, 0.047497], [118.064758, 0.04719], [120.080894, 0.192228], [121.088608, 0.21584], [121.096474, 0.035459], [122.096436, 1.0], [122.103943, 0.144671], [127.054138, 0.057544], [128.049271, 0.030925], [128.061798, 0.173174], [128.069778, 0.026363], [129.069977, 0.463232], [129.07814, 0.064784], [130.065292, 0.387378], [130.072906, 0.061171], [131.072723, 0.213018], [131.082321, 0.031677], [132.080566, 0.118316], [133.088196, 0.066529], [134.096573, 0.526319], [134.104523, 0.071235], [135.104156, 0.2582], [135.112518, 0.043001], [136.112137, 0.17586], [136.120087, 0.025851], [137.083527, 0.107291], [143.07338, 0.091366], [144.08075, 0.331155], [144.089111, 0.043985], [145.088394, 0.087937], [146.096863, 0.121781], [148.112167, 0.364991], [148.120605, 0.05069], [150.091446, 0.030256], [152.106918, 0.252205], [152.116089, 0.036704], [154.06514, 0.074754], [155.072952, 0.092737], [156.080765, 0.332441], [156.089203, 0.062282], [158.095901, 0.113861], [160.112, 0.125204], [165.070282, 0.033071], [167.072754, 0.143077], [168.081131, 0.224619], [168.089645, 0.034302], [170.09671, 0.044666], [180.08075, 0.211449], [180.089737, 0.031728], [181.088699, 0.070875], [182.096985, 0.040339], [191.072723, 0.033296], [192.080338, 0.090047], [193.088608, 0.180768], [193.098709, 0.0293], [194.09671, 0.186191], [194.106613, 0.030906], [195.104431, 0.079305], [196.112289, 0.031231], [204.081223, 0.109061], [204.092514, 0.026503], [205.08873, 0.084942], [206.096298, 0.238194], [206.10582, 0.029629], [207.104004, 0.140075], [208.112274, 0.053539], [217.088943, 0.102606], [218.096313, 0.121959], [219.103912, 0.043385], [220.11261, 0.10435], [222.127075, 0.052526], [230.096329, 0.155326], [231.104095, 0.044371], [232.111877, 0.076843], [233.107422, 0.030878], [233.119293, 0.027551], [234.128082, 0.031609], [244.112091, 0.147607], [245.120285, 0.027201], [246.12677, 0.025362], [247.12294, 0.122648], [261.138428, 0.129145], [275.154388, 0.054224], [279.149384, 0.025328]]}, {"metadata": {"COMPOUND_NAME": "Malindine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "304.181000", "EXACTMASS": "304.181", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[N@+]1(CC2)[C@](CC(C=CN=C3)=C3[C@@H]1C)([H])C4=C2C5=CC=CC=C5N4", "INCHI": "InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1/t13-,19-,23+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474806", "EXTRACTSCAN": "247", "SCANS": "247", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "247", "FORMULA": "C20H22N3+", "INCHIAUX": "KXNXUEUDDUKJMK-CUKRAGERSA-N", "SELFIES": "[C][N@+1][Branch1][Ring1][C][C][C@][Branch1][S][C][C][Branch1][Branch1][C][=C][N][=C][=C][Ring1][C][C@@H1][Ring1][N][C][Branch1][C][H][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-001v-0950000000-2eb577808df5235b85db"}, "peaks": [[102.046135, 0.032038], [103.054649, 0.163802], [115.05481, 0.13352], [116.056961, 0.04775], [117.060516, 0.218673], [118.065132, 0.095324], [127.054482, 0.059515], [128.052887, 0.147646], [129.063263, 0.065841], [130.065918, 0.849118], [131.071518, 0.21611], [132.08049, 0.098489], [142.065277, 0.086759], [143.073273, 0.226222], [144.081375, 0.525756], [145.084473, 0.079327], [154.065399, 0.093738], [155.068985, 0.042361], [156.080505, 0.074797], [157.08429, 0.025131], [158.088776, 0.063305], [159.092529, 0.068521], [167.072952, 0.05263], [168.078308, 0.061745], [169.077591, 0.105258], [170.083755, 0.058291], [173.108109, 0.032885], [183.092422, 0.115478], [184.097321, 0.031169], [185.107834, 1.0], [185.227158, 0.037439], [186.111465, 0.14794], [203.074203, 0.035892], [204.081253, 0.097461], [216.080353, 0.040839], [217.08873, 0.115791], [218.093491, 0.103435], [219.095764, 0.053613], [229.080246, 0.044136], [230.087219, 0.075137], [231.092804, 0.332721], [232.098419, 0.105364], [233.107544, 0.0413], [242.086182, 0.03014], [243.092834, 0.142381], [244.100983, 0.130175], [245.108353, 0.607002], [246.114716, 0.385195], [247.119858, 0.069236], [255.091629, 0.033124], [256.100281, 0.063529], [257.107513, 0.080234], [258.113922, 0.053874], [259.123749, 0.050309], [261.139679, 0.271642], [262.142975, 0.062301], [273.138794, 0.05962], [304.182739, 0.024618]]}, {"metadata": {"COMPOUND_NAME": "C-mavacurine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "309.196000", "EXACTMASS": "309.196", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[N+]1(CC2)[C@]3([H])C4=C2C5=CC=CC=C5N4[C@@]([H])(CO)[C@@](/C(C1)=C\\C)([H])C3", "INCHI": "InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1/b13-3-/t16-,18?,19-,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474807", "EXTRACTSCAN": "248", "SCANS": "248", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "248", "FORMULA": "C20H25N2O+", "INCHIAUX": "HFLUPWJGJPYITM-GTGFZELSSA-N", "SELFIES": "[C][N+1][Branch1][Ring1][C][C][C@][Branch1][C][H][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@@][Branch1][C][H][Branch1][Ring1][C][O][C@@][Branch1][#Branch2][/C][Branch1][Branch1][C][Ring2][Ring1][Branch1][=C][\\C][Branch1][C][H][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-05gl-0790000000-38b0098ac145ae848988"}, "peaks": [[105.069664, 0.099948], [108.080711, 0.145092], [120.080772, 0.245142], [122.09623, 0.097788], [129.070007, 0.097192], [130.065109, 0.381313], [131.072983, 0.134418], [132.080719, 0.102805], [143.072968, 0.124567], [144.080795, 0.383087], [146.096436, 0.128708], [156.080795, 0.108137], [167.073029, 0.263435], [168.080902, 0.185713], [180.080811, 0.396968], [181.08873, 0.21392], [182.096497, 0.102463], [192.080826, 0.139446], [193.088577, 0.437464], [194.096405, 0.355408], [204.080826, 0.234023], [205.088547, 0.174864], [206.096512, 0.438425], [207.10434, 0.574444], [208.11203, 0.229444], [217.088547, 0.311249], [218.096512, 0.45882], [219.104233, 0.161766], [220.112167, 1.0], [222.127838, 0.420456], [230.096344, 0.151748], [231.104187, 0.103476], [232.112091, 0.559082], [234.127808, 0.328288], [246.127686, 0.117466]]}, {"metadata": {"COMPOUND_NAME": "Melonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "283.215000", "EXACTMASS": "282.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]12CC[C@@]34[C@@](C5=CC=CC=C5N4)([H])CC[N@@]([C@H]3CC2)C1", "INCHI": "InChI=1S/C19H26N2/c1-2-18-9-7-17-19(11-10-18)15(8-12-21(17)13-18)14-5-3-4-6-16(14)20-19/h3-6,15,17,20H,2,7-13H2,1H3/t15-,17-,18-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Le Pogam", "DATACOLLECTOR": "Tape Kouame", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474808", "EXTRACTSCAN": "249", "SCANS": "249", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "249", "FORMULA": "C19H26N2", "INCHIAUX": "ZUMYWJFWERTVPU-DSLXNQLJSA-N", "SELFIES": "[C][C][C@@][C][C][C@][C@@][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Branch1][C][H][C][C][N@@][Branch1][=Branch2][C@H1][Ring1][=C][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-015c-0920000000-7922946c9f54cc7c3bff"}, "peaks": [[115.054131, 0.341317], [117.060783, 0.211802], [128.054626, 0.226998], [129.065277, 0.150554], [130.064789, 0.368814], [142.064606, 0.131152], [143.072342, 1.0], [144.079544, 0.228786], [154.064911, 0.157369], [156.079819, 0.338393], [157.087799, 0.146898], [167.072357, 0.379449], [168.076218, 0.343615], [169.076645, 0.489924], [180.079468, 0.314396], [181.077194, 0.445745], [182.090134, 0.281462], [183.091919, 0.438033], [193.085968, 0.157256], [194.094666, 0.210778], [195.09166, 0.428416], [196.101349, 0.177962], [206.092499, 0.128968], [207.094894, 0.152055], [208.106506, 0.167939], [209.107117, 0.766262], [221.107025, 0.205306], [223.121933, 0.234249], [235.121277, 0.109042], [251.152939, 0.118747], [253.168488, 0.109255]], "ms2_explained_intensity": 0.7968}, {"metadata": {"COMPOUND_NAME": "Melosuavine E", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "703.349000", "EXACTMASS": "702.342", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=C([C@@]23[C@@H]4[C@](C=CCN4CC3)(CC)C1)NC5=C2C=C([C@@]6([H])C=C[C@@]([C@@H]7N6CC8)(CC)CC(C(OC)=O)=C9[C@]78C(C=CC=C%10O)=C%10N9)C(O)=C5", "INCHI": "InChI=1S/C42H46N4O6/c1-5-39-12-8-16-45-17-14-42(37(39)45)27-19-23(31(48)20-28(27)43-33(42)24(21-39)35(49)51-3)29-11-13-40(6-2)22-25(36(50)52-4)34-41(15-18-46(29)38(40)41)26-9-7-10-30(47)32(26)44-34/h7-13,19-20,29,37-38,43-44,47-48H,5-6,14-18,21-22H2,1-4H3/t29-,37+,38+,39+,40+,41+,42+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474809", "EXTRACTSCAN": "250", "SCANS": "250", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "250", "FORMULA": "C42H46N4O6", "INCHIAUX": "GLWALLILRDRCHZ-BXAZNEECSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][#Branch1][C@][C@@H1][C@][Branch1][O][C][=C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch2][Branch1][Ring1][C][C][C][Ring1][=C][N][C][=C][Ring1][#C][C][=C][Branch2][Branch1][C][C@@][Branch1][C][H][C][=C][C@@][Branch1][#Branch1][C@@H1][N][Ring1][#Branch1][C][C][Branch1][Ring1][C][C][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][C@][Ring1][=C][Ring1][O][C][Branch1][=Branch1][C][=C][C][=C][O][=C][Ring1][Ring1][N][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring2][C]", "SPLASH": "splash10-014j-0693000000-c771838be5885983a9c6"}, "peaks": [[105.068428, 0.029177], [115.053726, 0.030912], [130.062668, 0.062391], [141.069305, 0.041512], [143.07309, 0.035322], [144.079605, 0.100256], [154.063309, 0.034767], [156.077042, 0.053516], [161.060699, 0.040497], [166.062347, 0.025435], [167.072006, 0.306659], [168.080353, 1.0], [169.083801, 0.076374], [170.092529, 0.085452], [171.097504, 0.109391], [180.080536, 0.064437], [181.085571, 0.046857], [182.095367, 0.058698], [183.096298, 0.027488], [192.081253, 0.038934], [193.087708, 0.075893], [194.094193, 0.108211], [195.09758, 0.065855], [196.076263, 0.195645], [202.08519, 0.028377], [204.079224, 0.050595], [205.085281, 0.034193], [206.094604, 0.080537], [207.099365, 0.045622], [208.110855, 0.069535], [214.082184, 0.029981], [217.085388, 0.028213], [218.094299, 0.05054], [219.092773, 0.066918], [220.103516, 0.090289], [221.11377, 0.056025], [222.092636, 0.026852], [222.120026, 0.059488], [223.091095, 0.041394], [223.114868, 0.028359], [226.0858, 0.027882], [228.10112, 0.28333], [229.101044, 0.048601], [230.114288, 0.156579], [231.101044, 0.072153], [232.10965, 0.084671], [233.113205, 0.056155], [235.12265, 0.048217], [236.109161, 0.04816], [238.124161, 0.042801], [240.098068, 0.045838], [241.106812, 0.02799], [242.102264, 0.039033], [243.096741, 0.039386], [244.104004, 0.042832], [245.11058, 0.072203], [246.121033, 0.06466], [247.125702, 0.048224], [248.109787, 0.08229], [248.131363, 0.029466], [249.131866, 0.073729], [250.134979, 0.031159], [255.118134, 0.046678], [256.101135, 0.024945], [257.109497, 0.044633], [258.119171, 0.07807], [259.120117, 0.156614], [260.129395, 0.117529], [266.114502, 0.046626], [268.124481, 0.03698], [269.107025, 0.028239], [270.117249, 0.030259], [271.127747, 0.075366], [272.130096, 0.056695], [273.137573, 0.072685], [274.127594, 0.027464], [275.117828, 0.047373], [280.132141, 0.060839], [281.128235, 0.025034], [283.126343, 0.032992], [285.133423, 0.081449], [286.144318, 0.05723], [287.11145, 0.025682], [287.149963, 0.158806], [288.153778, 0.073332], [289.160156, 0.030056], [295.128143, 0.029184], [299.141571, 0.066869], [300.14621, 0.030696], [301.15741, 0.025341], [304.126923, 0.032243], [307.14093, 0.039396], [309.160461, 0.03297], [313.132782, 0.046962], [315.144501, 0.055647], [319.146942, 0.028798], [331.145477, 0.034342], [333.157227, 0.037432], [345.154144, 0.066529], [346.162109, 0.028211], [347.1745, 0.48338], [348.171509, 0.038845], [351.16626, 0.025952], [359.175964, 0.076455], [361.187866, 0.035802], [362.181641, 0.068336], [363.175903, 0.025053], [365.183716, 0.069767], [374.179382, 0.032536], [375.166718, 0.047013], [377.187744, 0.033042], [441.2146, 0.114265], [459.224213, 0.030137], [477.2229, 0.029738], [607.287476, 0.03891], [653.309509, 0.056646], [671.31958, 0.109474], [685.342834, 0.046784], [703.345825, 0.0663]], "ms2_explained_intensity": 0.9579}, {"metadata": {"COMPOUND_NAME": "Mersicarpine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "285.159000", "EXACTMASS": "284.152", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(CC1)N2C3=CC=CC=C3C4=NCCC[C@@]1(CC)[C@@]24O", "INCHI": "InChI=1S/C17H20N2O2/c1-2-16-9-5-11-18-15-12-6-3-4-7-13(12)19(17(15,16)21)14(20)8-10-16/h3-4,6-7,21H,2,5,8-11H2,1H3/t16-,17-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474810", "EXTRACTSCAN": "251", "SCANS": "251", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "251", "FORMULA": "C17H20N2O2", "INCHIAUX": "JOMCYMUBCISXNJ-IAGOWNOFSA-N", "SELFIES": "[O][=C][Branch1][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][C][C@@][Ring1][=C][Branch1][Ring1][C][C][C@@][Ring1][S][Ring1][=Branch2][O]", "SPLASH": "splash10-00m0-0910000000-c6d1aa96dd15d8a717dd"}, "peaks": [[104.04892, 0.077555], [106.064835, 0.111699], [108.080696, 0.072814], [109.088326, 0.113344], [110.096321, 0.047795], [115.054207, 0.088701], [116.049393, 0.069924], [117.057243, 0.213413], [118.064766, 0.104822], [120.043922, 0.104705], [124.075294, 0.155118], [124.111977, 0.730614], [124.119041, 0.108741], [127.054077, 0.051496], [128.049362, 0.074435], [128.061829, 0.071767], [129.069839, 0.154527], [130.064987, 0.474572], [130.072266, 0.096439], [131.060165, 0.069106], [131.072906, 0.042236], [132.044113, 0.168447], [132.068039, 0.110014], [132.08078, 0.059181], [134.059479, 0.041879], [141.070343, 0.042956], [142.065414, 0.050627], [143.073135, 0.283451], [143.082092, 0.04419], [144.080856, 0.141522], [145.076004, 0.173126], [146.060013, 0.065746], [147.055069, 0.085092], [148.062851, 0.057508], [154.064941, 0.174477], [155.073105, 0.1145], [156.067902, 0.076237], [156.080521, 0.295416], [156.089081, 0.052063], [157.075806, 0.125206], [157.088318, 0.062807], [158.059967, 0.096501], [158.09642, 0.352248], [166.065231, 0.09998], [167.072891, 0.444604], [167.082397, 0.096733], [168.06813, 0.046569], [168.080505, 0.370337], [168.088455, 0.065869], [169.076096, 0.480201], [169.086258, 0.098427], [170.059845, 0.057167], [170.08342, 0.05087], [170.096176, 0.135526], [171.091522, 0.089494], [172.075363, 0.061198], [172.099396, 0.057565], [180.080658, 0.417676], [180.089996, 0.061834], [181.076141, 0.091199], [181.088379, 0.185638], [181.097778, 0.04478], [182.08374, 0.297338], [182.095581, 0.186872], [183.068054, 0.100394], [183.091599, 0.669878], [183.101196, 0.123471], [184.075684, 0.359272], [184.084564, 0.05858], [184.099609, 0.250097], [184.110947, 0.11837], [185.107773, 0.0672], [186.091049, 0.096851], [193.088303, 0.064536], [194.096298, 0.291143], [194.105469, 0.048577], [195.092148, 0.190959], [195.102417, 0.048066], [196.076309, 0.077329], [196.099304, 0.109883], [196.111603, 0.103167], [197.106934, 0.256568], [197.116776, 0.046492], [198.091522, 0.092934], [198.114975, 0.1353], [199.086288, 0.162959], [201.102478, 0.050705], [201.138763, 0.049084], [204.080688, 0.079248], [209.107559, 0.150298], [210.091003, 0.113572], [211.087021, 0.053178], [211.122818, 0.217812], [213.138, 0.071052], [215.117523, 0.063863], [222.091141, 0.138374], [223.086548, 0.191663], [237.102295, 0.203874], [238.109818, 0.062474], [239.117844, 1.0], [239.127502, 0.167834], [239.151657, 0.044894], [255.112732, 0.043725]], "ms2_explained_intensity": 0.9514}, {"metadata": {"COMPOUND_NAME": "Mersidasine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.218000", "EXACTMASS": "504.211", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@]12CC[C@]([C@@]3(O)C(OC)=O)([H])[C@](C4=C(N3C(OC)=O)C(OC)=CC=C4)([C@]25[H])CCN5CC[C@@H]1O)=O", "INCHI": "InChI=1S/C25H32N2O9/c1-33-15-7-5-6-14-18(15)27(22(31)36-4)25(32,21(30)35-3)16-8-10-24(20(29)34-2)17(28)9-12-26-13-11-23(14,16)19(24)26/h5-7,16-17,19,28,32H,8-13H2,1-4H3/t16-,17+,19-,23+,24-,25-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474811", "EXTRACTSCAN": "252", "SCANS": "252", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "252", "FORMULA": "C25H32N2O9", "INCHIAUX": "QLKIEYHPCSAOJT-SKBSOHQTSA-N", "SELFIES": "[C][O][C][Branch2][=Branch1][C][C@@][C][C][C@][Branch1][O][C@@][Branch1][C][O][C][Branch1][Ring1][O][C][=O][Branch1][C][H][C@][Branch2][Ring1][Branch2][C][=C][Branch1][#Branch2][N][Ring1][O][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=N][Branch1][=Branch1][C@][Ring2][Ring1][#Branch2][H][C][C][N][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][P][O][=O]", "SPLASH": "splash10-014r-0295000000-93bb99a193e42d0264d6"}, "peaks": [[120.0812, 0.174113], [132.081085, 0.278911], [134.060577, 0.241949], [134.097488, 0.227422], [149.058975, 0.156145], [162.054688, 0.484706], [162.059753, 0.181141], [173.081924, 0.21065], [174.091125, 0.149875], [176.070312, 0.242469], [184.075806, 0.146495], [188.070724, 0.167976], [188.106949, 0.28216], [198.092133, 0.19372], [200.06955, 0.213434], [210.093475, 0.349189], [210.101852, 0.151106], [212.106522, 0.167834], [214.086121, 0.190181], [215.081207, 0.343392], [223.099167, 0.207296], [224.107193, 0.246396], [225.078323, 0.180227], [227.081284, 0.506693], [228.101913, 0.150282], [229.097549, 0.37007], [232.094284, 0.179056], [236.071808, 0.217033], [236.10759, 0.231054], [237.078339, 0.179235], [237.112671, 0.149742], [238.0867, 0.205299], [238.125275, 0.158783], [239.081009, 0.150502], [250.086029, 0.208344], [251.081772, 0.209456], [251.118057, 0.19927], [252.101456, 0.30603], [252.105988, 0.175417], [252.140396, 0.19975], [253.09671, 0.486454], [254.080795, 0.202719], [258.082672, 0.147908], [261.124512, 0.195047], [262.088623, 0.162219], [264.066406, 0.176725], [264.10144, 0.355929], [265.071716, 0.152253], [265.099335, 0.28363], [265.109222, 0.225246], [266.081238, 0.234771], [266.1138, 0.151386], [266.119568, 0.150678], [267.111115, 0.157016], [268.09726, 0.397096], [269.102966, 0.214829], [270.112671, 0.435816], [275.080841, 0.160255], [277.097412, 0.215436], [278.116028, 0.160859], [279.109589, 0.247055], [279.149139, 0.217798], [280.095398, 0.378361], [280.117767, 0.191685], [281.129791, 0.250941], [284.091705, 0.212705], [284.129395, 0.260071], [284.136749, 0.157573], [289.096893, 0.200753], [289.131592, 0.184199], [291.113037, 0.238125], [293.128601, 0.358317], [293.140259, 0.155328], [296.088318, 0.164027], [296.128815, 0.169201], [307.106201, 0.214497], [307.142853, 0.624991], [307.14801, 0.370084], [309.155579, 0.167013], [309.16214, 0.260543], [310.107422, 0.147039], [312.119415, 0.223921], [317.128296, 0.367839], [319.143768, 0.163201], [324.083527, 0.228353], [325.120117, 0.163733], [325.155853, 0.177567], [328.116241, 0.185775], [328.122406, 0.15362], [333.126709, 0.153112], [335.139435, 0.909603], [335.153931, 0.181138], [337.11908, 0.181544], [337.127533, 0.192226], [337.153656, 0.2516], [339.168182, 0.167231], [340.117615, 0.215944], [341.151703, 0.211155], [351.134552, 0.160428], [353.150848, 0.223095], [363.135254, 0.186589], [367.165405, 1.0], [367.173584, 0.383043], [381.140167, 0.189274], [385.174469, 0.283324], [395.160156, 0.397799], [427.178223, 0.151607], [455.180634, 0.371802]], "ms2_explained_intensity": 0.9738}, {"metadata": {"COMPOUND_NAME": "Mersilongine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.164000", "EXACTMASS": "444.153", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1c2c([C@@]34CCN[C@]1(C(OC)=O)[C@]3([H])CCC(C(OC)=O)=C4)ccc5c2OCO5)=O", "INCHI": "InChI=1S/C22H24N2O8/c1-28-18(25)12-4-7-15-21(10-12)8-9-23-22(15,19(26)29-2)24(20(27)30-3)16-13(21)5-6-14-17(16)32-11-31-14/h5-6,10,15,23H,4,7-9,11H2,1-3H3/t15-,21+,22-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474812", "EXTRACTSCAN": "253", "SCANS": "253", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "253", "FORMULA": "C22H24N2O8", "INCHIAUX": "GNFYUVRTHDXQNH-KBJGYGKASA-N", "SELFIES": "[C][O][C][Branch2][Branch1][#Branch1][N][C][=C][Branch2][Ring2][Branch1][C@@][C][C][N][C@][Ring1][Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@][Ring1][#Branch2][Branch1][C][H][C][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][O][Ring1][Branch1][=O]", "SPLASH": "splash10-000x-0890000000-b58a50049b09854fbe8b"}, "peaks": [[103.054771, 0.256384], [103.061531, 0.055665], [104.050514, 0.03346], [105.070564, 0.175678], [105.077202, 0.039039], [106.064537, 0.035426], [115.055298, 0.038602], [117.058228, 0.063693], [117.070969, 0.034718], [118.065842, 0.046649], [119.086723, 0.172517], [121.064995, 0.043011], [130.065933, 1.0], [130.073853, 0.179658], [130.08432, 0.05085], [130.092911, 0.063319], [131.04924, 0.122919], [131.073822, 0.351244], [131.08226, 0.068], [132.08194, 0.220614], [132.08992, 0.051261], [144.081635, 0.036469], [146.059677, 0.054045], [147.06749, 0.067162], [147.070648, 0.056801], [150.055191, 0.042417], [158.060944, 0.577069], [158.070801, 0.121278], [158.081314, 0.03308], [162.056412, 0.079123], [162.09288, 0.237002], [162.101364, 0.033166], [163.07666, 0.123222], [164.049011, 0.032351], [165.069855, 0.047801], [166.065826, 0.087715], [166.076584, 0.037274], [167.073715, 0.083122], [168.080688, 0.059464], [175.0634, 0.113089], [176.035294, 0.164637], [178.066223, 0.038899], [180.082565, 0.065623], [182.061935, 0.113503], [182.095612, 0.04654], [184.039322, 0.039887], [184.078018, 0.031523], [188.07225, 0.054971], [190.066833, 0.061005], [190.087357, 0.681268], [190.097183, 0.156518], [190.110077, 0.038454], [190.120087, 0.035204], [191.073593, 0.032992], [192.08194, 0.07536], [193.052917, 0.033613], [193.06636, 0.051181], [194.060822, 0.073675], [194.098145, 0.041721], [195.0681, 0.033868], [196.075562, 0.124432], [197.084915, 0.05968], [198.05748, 0.048466], [204.081573, 0.03218], [206.06102, 0.039218], [207.05632, 0.038749], [207.068604, 0.03798], [207.093491, 0.150935], [207.103363, 0.030881], [208.076279, 0.09244], [208.100418, 0.067993], [209.086151, 0.041092], [210.054611, 0.077388], [210.091461, 0.054754], [212.073151, 0.072163], [218.06041, 0.049811], [218.082443, 0.11785], [219.093719, 0.054973], [220.040665, 0.035665], [220.076828, 0.167515], [220.085922, 0.045325], [221.083633, 0.049032], [222.056702, 0.076774], [222.094543, 0.064231], [224.071915, 0.24096], [224.079819, 0.048341], [224.10701, 0.039765], [234.057205, 0.042414], [235.087616, 0.235482], [235.093231, 0.066509], [236.072205, 0.112668], [236.095505, 0.038294], [237.068375, 0.039086], [237.079559, 0.043377], [237.104309, 0.234138], [237.11441, 0.036893], [238.052597, 0.040822], [238.087677, 0.209939], [240.067383, 0.112682], [240.103104, 0.043471], [241.074463, 0.094756], [247.087006, 0.086684], [248.072693, 0.113272], [249.077927, 0.064227], [249.104401, 0.096744], [250.051651, 0.093977], [250.060837, 0.033587], [250.076859, 0.066191], [250.087112, 0.115015], [250.109848, 0.101352], [251.060532, 0.032646], [251.084717, 0.049457], [252.06749, 0.055538], [252.103195, 0.050738], [253.073151, 0.034248], [254.081635, 0.056592], [254.085236, 0.049408], [256.097565, 0.034872], [263.084015, 0.152368], [263.094238, 0.032002], [264.066742, 0.043828], [265.062805, 0.114408], [265.07309, 0.049581], [265.09848, 0.31716], [266.081665, 0.136295], [267.115356, 0.13118], [268.095581, 0.037447], [275.084686, 0.041762], [276.067047, 0.086986], [277.100922, 0.037312], [278.069733, 0.085893], [278.081665, 0.034194], [279.081207, 0.043382], [282.078857, 0.126802], [284.093811, 0.156403], [284.101166, 0.03556], [291.078461, 0.044147], [292.061432, 0.042783], [293.093781, 0.952546], [293.121155, 0.050406], [293.130127, 0.050637], [294.102692, 0.037071], [295.109894, 0.307986], [295.12088, 0.086598], [296.093933, 0.087862], [298.072479, 0.064624], [298.109528, 0.035691], [300.086548, 0.048289], [300.092468, 0.038464], [321.087952, 0.114996], [321.098358, 0.041054], [325.120819, 0.165681], [353.117645, 0.036879]], "ms2_explained_intensity": 0.9364}, {"metadata": {"COMPOUND_NAME": "Mersiloscine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.170000", "EXACTMASS": "502.159", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@@]34CCN5C[C@H]6OC([C@]([C@H]6O)([C@@]45[H])CC[C@@]3([H])[C@]1(C(OC)=O)O)=O)C=CC7=C2OCO7)=O", "INCHI": "InChI=1S/C24H26N2O10/c1-32-20(29)24(31)14-5-6-23-17(27)13(36-19(23)28)9-25-8-7-22(14,18(23)25)11-3-4-12-16(35-10-34-12)15(11)26(24)21(30)33-2/h3-4,13-14,17-18,27,31H,5-10H2,1-2H3/t13-,14-,17+,18-,22+,23-,24-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474813", "EXTRACTSCAN": "254", "SCANS": "254", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "254", "FORMULA": "C24H26N2O10", "INCHIAUX": "ZWZHWBIJDFMLEY-JOHSXMEKSA-N", "SELFIES": "[C][O][C][Branch2][=Branch1][Ring1][N][C][=C][Branch2][Ring2][P][C@][C][C][N][C][C@H1][O][C][Branch2][Ring2][Branch1][C@][Branch1][Branch1][C@H1][Ring1][Branch1][O][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch2][H][C][C][C@@][Ring1][S][Branch1][C][H][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][O][=O][C][=C][C][=C][Ring2][Ring1][=C][O][C][O][Ring1][Branch1][=O]", "SPLASH": "splash10-06rb-0982000000-645170651edc944292f3"}, "peaks": [[106.065819, 0.040588], [108.081299, 0.051227], [118.066109, 0.036824], [119.073891, 0.065864], [120.081772, 0.162933], [120.089088, 0.026021], [121.089752, 0.038348], [122.097115, 0.065138], [130.065689, 0.055331], [132.081573, 0.303346], [132.089157, 0.045016], [134.024536, 0.067662], [134.061218, 0.031876], [134.097, 0.086531], [135.06871, 0.053038], [136.076553, 0.059527], [140.071152, 0.050611], [144.082016, 0.02957], [146.060898, 0.024799], [146.097382, 0.077714], [148.076752, 0.117288], [148.112961, 0.097599], [149.084641, 0.123487], [150.092438, 0.217682], [150.100632, 0.035355], [156.081741, 0.063005], [158.097656, 0.268474], [158.105927, 0.050093], [159.105087, 0.136547], [160.076614, 0.027858], [162.09256, 0.079939], [164.035339, 0.113405], [164.043549, 0.024726], [168.081787, 0.047551], [172.039902, 0.038956], [172.076462, 0.026489], [174.05603, 0.046825], [174.092422, 0.086955], [175.099854, 0.043719], [176.108124, 0.446952], [176.117065, 0.080333], [177.115906, 0.105083], [184.076447, 0.035102], [186.092514, 0.30518], [186.101471, 0.046095], [190.014557, 0.102719], [194.08252, 0.10252], [202.087387, 0.039772], [204.103333, 0.28089], [204.113708, 0.049849], [205.111191, 0.095715], [208.098022, 0.036243], [214.087357, 0.026306], [218.083054, 0.034799], [218.11908, 0.289594], [218.128494, 0.056138], [219.090195, 0.049806], [220.09819, 0.143754], [220.107666, 0.030149], [222.04155, 0.035013], [222.113861, 0.080714], [230.082886, 0.043513], [234.114548, 0.038368], [236.093399, 0.026011], [236.129715, 0.235419], [236.138901, 0.049927], [241.061813, 0.059893], [243.077255, 0.036117], [246.077271, 0.029665], [246.114258, 1.0], [246.124008, 0.146382], [246.149353, 0.055057], [248.093353, 0.159973], [249.100891, 0.063867], [262.109222, 0.052042], [264.124847, 0.740417], [264.134705, 0.121604], [264.163452, 0.038339], [275.104614, 0.042381], [280.119873, 0.032647], [308.115082, 0.606352], [308.126129, 0.101193], [308.1492, 0.030967], [321.125488, 0.071255], [339.09964, 0.029352], [339.137207, 0.05037], [349.120544, 0.041587], [353.116089, 0.043699], [365.115387, 0.030897], [366.122864, 0.027437], [367.131073, 0.062262], [381.146851, 0.026375], [383.126617, 0.079972], [393.109802, 0.038007], [399.157623, 0.02775], [411.122375, 0.041608], [425.136108, 0.029168], [443.147675, 0.053517]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Mersingine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "364.168000", "EXACTMASS": "363.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC=CC2=C1N[C@@]3([C@]4(N)[C@@H]5O6)CC[C@@]75C=CCN8[C@H]6[C@H](C4=O)C23[C@]78[H]", "INCHI": "InChI=1S/C21H21N3O3/c1-26-11-5-2-4-10-13(11)23-19-8-7-18-6-3-9-24-15-12(20(10,19)16(18)24)14(25)21(19,22)17(18)27-15/h2-6,12,15-17,23H,7-9,22H2,1H3/t12-,15+,16-,17+,18-,19-,20?,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474814", "EXTRACTSCAN": "255", "SCANS": "255", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "255", "FORMULA": "C21H21N3O3", "INCHIAUX": "GVJFAVWZVDRBLK-KVBQIQLESA-N", "SELFIES": "[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@][Branch1][#Branch1][C@][Branch1][C][N][C@@H1][O][C][C][C@][Ring1][Branch1][C][=C][C][N][C@H1][Ring1][=Branch2][C@H1][Branch1][Branch1][C][Ring1][=C][=O][C][Ring2][Ring1][Ring2][Ring1][P][C@][Ring1][O][Ring1][#Branch1][H]", "SPLASH": "splash10-022a-0980000000-8955ede727c5f227ff25"}, "peaks": [[103.053741, 0.083918], [104.049065, 0.049011], [106.064934, 0.08473], [107.072784, 0.07675], [108.044327, 0.02464], [108.080536, 0.051783], [111.055374, 0.043966], [112.038994, 0.026863], [117.057205, 0.077825], [118.064896, 0.133902], [120.044159, 0.067989], [120.080627, 0.446508], [120.087372, 0.07356], [121.064606, 0.035017], [122.05983, 0.09674], [130.064789, 0.076494], [131.072662, 0.028089], [132.080414, 0.025693], [135.054977, 0.123372], [136.075668, 0.058797], [144.080368, 0.028441], [145.051743, 0.130295], [145.059311, 0.028376], [146.059845, 0.137644], [146.068207, 0.025699], [147.067978, 0.033287], [148.039154, 0.996716], [148.046967, 0.154801], [148.063873, 0.054642], [154.065002, 0.261177], [154.073532, 0.031371], [155.072601, 0.035772], [156.080017, 0.040443], [158.059891, 0.038501], [159.067657, 0.074203], [160.075592, 0.483756], [160.083496, 0.083464], [160.100784, 0.025], [166.06514, 0.065247], [167.0728, 0.220108], [167.081406, 0.039106], [168.080612, 0.177115], [168.089172, 0.033441], [170.059479, 0.026703], [171.067551, 0.046371], [173.07074, 0.027358], [173.083511, 0.030372], [174.054794, 0.295511], [174.063599, 0.056886], [174.090775, 0.100314], [174.099991, 0.026994], [180.080368, 0.270773], [180.089401, 0.04174], [182.05983, 0.356923], [182.083115, 0.028568], [182.092422, 0.027849], [183.067764, 0.099026], [183.091476, 0.044829], [184.062805, 0.869585], [184.072952, 0.217064], [185.107025, 0.059888], [186.077881, 0.043633], [186.0905, 0.049189], [187.085892, 0.059799], [191.07254, 0.090659], [191.08139, 0.029351], [192.08046, 0.218589], [192.089523, 0.041882], [193.08815, 0.128178], [193.097824, 0.025197], [194.096054, 0.290659], [194.104385, 0.045182], [195.06749, 0.338601], [195.076508, 0.072707], [195.103439, 0.174388], [195.11232, 0.034096], [196.075394, 0.149243], [197.083206, 0.868841], [197.092575, 0.087009], [197.106445, 0.030532], [198.09082, 0.112337], [199.061951, 0.041999], [199.096329, 0.09176], [201.102264, 0.028424], [204.080475, 0.335811], [204.089432, 0.071442], [205.088303, 0.335455], [205.097183, 0.069212], [206.096008, 0.399701], [206.10582, 0.072071], [207.067688, 0.029048], [207.103714, 0.219996], [207.112411, 0.046492], [208.075439, 0.457781], [208.08551, 0.06988], [208.098984, 0.102255], [208.108963, 0.03986], [210.091019, 0.625148], [210.100189, 0.093916], [210.124176, 0.026765], [211.097305, 0.031134], [212.070312, 0.051767], [212.106918, 0.036174], [213.101608, 0.050651], [217.088242, 0.028049], [218.09642, 0.029288], [219.091919, 0.040397], [220.07518, 0.148881], [220.083939, 0.028882], [221.083023, 0.464525], [221.092682, 0.079829], [221.106461, 0.045537], [222.091125, 0.429338], [222.100876, 0.084948], [222.115082, 0.033376], [222.125458, 0.025281], [223.098999, 1.0], [223.108459, 0.158348], [223.132874, 0.049403], [224.106842, 0.045626], [226.073547, 0.027391], [226.085907, 0.027456], [227.080811, 0.028325], [230.095718, 0.036299], [232.075104, 0.026673], [233.083176, 0.072924], [233.106674, 0.036867], [234.078751, 0.037425], [234.09082, 0.065596], [235.086197, 0.143888], [235.09729, 0.057111], [236.094055, 0.260309], [236.106018, 0.226887], [236.11731, 0.056271], [236.129944, 0.026986], [237.101776, 0.119089], [237.112961, 0.06357], [238.109314, 0.107927], [238.122131, 0.472452], [238.131836, 0.094743], [241.096786, 0.076573], [243.09111, 0.027064], [246.091171, 0.03968], [247.086243, 0.065533], [247.098083, 0.058815], [247.123611, 0.024968], [248.094376, 0.061843], [248.105865, 0.057232], [249.101654, 0.129918], [249.112396, 0.035835], [250.109848, 0.068261], [251.117523, 0.210099], [251.127365, 0.044623], [253.133606, 0.042889], [257.107635, 0.0266], [258.091339, 0.047592], [259.085968, 0.034234], [259.097412, 0.044434], [260.09433, 0.034755], [260.106079, 0.026234], [261.101868, 0.091751], [261.112976, 0.030073], [262.109802, 0.05783], [262.120941, 0.025149], [263.117615, 0.095576], [263.128387, 0.02539], [264.112427, 0.039818], [264.125122, 0.038558], [265.133575, 0.081883], [272.09436, 0.026151], [273.102264, 0.054764], [274.085876, 0.029429], [274.110046, 0.039067], [275.081024, 0.044103], [275.093658, 0.032433], [275.117584, 0.181075], [275.128204, 0.032736], [277.096954, 0.027863], [277.133148, 0.046055], [279.113098, 0.034187], [285.102295, 0.052864], [286.109924, 0.040803], [287.117188, 0.038351], [289.096588, 0.04245], [291.111969, 0.063169], [292.107269, 0.052287], [292.119324, 0.025116], [302.128113, 0.041004], [303.112396, 0.069925], [304.119171, 0.027775], [320.102295, 0.14898], [320.113861, 0.03979], [320.139008, 0.139948], [336.169556, 0.029553]], "ms2_explained_intensity": 0.9854}, {"metadata": {"COMPOUND_NAME": "Methuenine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.181000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN(C1)C/C([C@]([C@]1([H])C2)([H])CC(C3=C2C4=CC=CC=C4N3)=O)=C/C", "INCHI": "InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474815", "EXTRACTSCAN": "256", "SCANS": "256", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "256", "FORMULA": "C19H22N2O", "INCHIAUX": "GCVROCDNUNQXAD-DFZYWPJISA-N", "SELFIES": "[C][N][Branch1][C][C][C][/C][Branch2][Ring2][C][C@][Branch1][Branch2][C@][Ring1][Branch1][Branch1][C][H][C][Branch1][C][H][C][C][Branch1][S][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][=O][=C][/C]", "SPLASH": "splash10-001i-0910000000-766802bece2edd3cd9bf"}, "peaks": [[101.039001, 0.052481], [102.045296, 0.028088], [103.054626, 0.176736], [104.057343, 0.02729], [107.074341, 0.104203], [108.080467, 0.049731], [115.054474, 0.061022], [117.061417, 0.054892], [120.081131, 0.07238], [121.088509, 0.025175], [122.096649, 0.149158], [124.11203, 0.051722], [127.054253, 0.100243], [128.054398, 0.177284], [129.065765, 0.07321], [130.065536, 1.0], [131.069061, 0.158364], [143.073318, 0.049649], [144.080872, 0.176753], [145.084351, 0.030274], [152.061661, 0.033532], [154.065567, 0.130578], [155.07196, 0.069059], [156.079681, 0.05174], [158.063995, 0.02696], [165.069778, 0.028359], [166.067734, 0.044962], [167.073471, 0.229234], [168.079865, 0.150331], [169.084366, 0.037881], [172.076294, 0.417517], [173.079437, 0.080464], [179.076736, 0.027645], [180.081329, 0.196658], [181.087143, 0.094646], [182.095596, 0.069919], [191.073624, 0.048732], [192.080475, 0.058926], [193.088364, 0.072898], [194.096146, 0.098292], [195.1026, 0.049327], [196.092941, 0.043662], [204.08139, 0.063069], [205.087738, 0.04782], [206.096268, 0.075104], [207.103256, 0.070671], [208.109558, 0.048995], [210.126953, 0.043061], [220.110352, 0.027026], [222.127884, 0.083616], [223.128677, 0.025912], [295.181488, 0.072733]], "ms2_explained_intensity": 0.7971}, {"metadata": {"COMPOUND_NAME": "Methyle reserpate", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "415.223000", "EXACTMASS": "414.216", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](OC)[C@H](O)C3)([H])[C@@]3([H])C1)C4=C2C5=C(N4)C=C(OC)C=C5", "INCHI": "InChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/t12-,16+,18-,19-,20+,22+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474816", "EXTRACTSCAN": "257", "SCANS": "257", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "257", "FORMULA": "C23H30N2O5", "INCHIAUX": "MDJQWFFIUHUJSB-UQVJXISSSA-N", "SELFIES": "[H][C@@][Branch1][Ring2][N][C][C][Branch2][Ring2][=Branch1][C][C@@][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C][Branch1][C][H][C@@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2]", "SPLASH": "splash10-00e9-0910000000-02ae77560c4aba0d00b6"}, "peaks": [[105.06897, 0.036075], [115.054276, 0.058512], [117.063705, 0.053042], [118.065559, 0.034831], [130.065155, 0.169416], [131.072739, 0.369686], [132.077347, 0.083297], [142.065262, 0.034082], [143.072876, 0.184232], [144.078873, 0.06444], [146.061508, 0.037706], [147.076279, 0.040191], [158.061844, 0.035785], [159.067886, 0.324087], [160.074478, 0.114009], [161.082214, 0.046174], [162.090805, 0.039322], [173.083328, 0.046473], [174.0914, 1.0], [174.208359, 0.056259], [175.094528, 0.175737], [178.086456, 0.027668], [188.106918, 0.057839], [210.110001, 0.039105], [222.111664, 0.040392], [242.139099, 0.071138], [254.139191, 0.254864], [255.142731, 0.050184], [415.223755, 0.101859], [416.227539, 0.037442]], "ms2_explained_intensity": 0.8406}, {"metadata": {"COMPOUND_NAME": "Mitrinermine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "385.212000", "EXACTMASS": "384.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1NC2=CC=CC=C2[C@]13C(C[C@H](/C(C(OC)=O)=C\\OC)[C@@H](CC)C4)N4CC3", "INCHI": "InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474817", "EXTRACTSCAN": "258", "SCANS": "258", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "258", "FORMULA": "C22H28N2O4", "INCHIAUX": "DAXYUDFNWXHGBE-PRMJBSFUSA-N", "SELFIES": "[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][Branch2][Ring1][#Branch1][C][C@H1][Branch1][=N][/C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][\\O][C][C@@H1][Branch1][Ring1][C][C][C][N][Ring1][C][C][C][Ring2][Ring1][Ring1]", "SPLASH": "splash10-03yi-0910000000-fa602a3133c2c59e53c3"}, "peaks": [[104.05117, 0.063871], [105.070488, 0.045993], [108.081841, 0.144837], [110.097595, 0.278351], [111.099686, 0.037968], [115.055389, 0.353791], [116.054893, 0.11423], [117.059052, 0.377387], [118.065338, 0.180678], [119.069832, 0.02463], [124.11274, 0.028723], [129.056122, 0.055441], [130.065994, 0.12976], [131.071396, 0.037738], [132.045746, 0.40163], [132.080368, 0.542212], [133.049011, 0.054867], [133.083145, 0.080892], [140.050751, 0.068424], [142.066345, 0.381015], [143.07045, 0.080158], [144.081284, 0.118], [145.082733, 0.025751], [154.066223, 0.030455], [158.063858, 0.056989], [160.077026, 1.0], [161.080093, 0.176501], [171.102524, 0.032542], [172.079971, 0.034605], [187.088745, 0.062743], [213.10405, 0.044962], [215.118927, 0.074677], [226.145081, 0.039625], [241.13504, 0.133484], [242.137863, 0.037187], [265.134399, 0.042795], [267.15036, 0.072625], [269.166138, 0.133147], [270.169373, 0.043131], [353.187561, 0.099111], [354.19046, 0.038843], [385.214081, 0.130578], [386.21701, 0.055126]], "ms2_explained_intensity": 0.6523}, {"metadata": {"COMPOUND_NAME": "Moandaensine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "631.363000", "EXACTMASS": "631.364", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(CCC2=C3NC4=CC=CC=C24)[C@@]3([H])C[C@]/1([H])[C@H](CC5=C[N+]6=C(C7=C5C8=C(N7)C=CC=C8)C[C@@]([H])([C@]([H])(C6)CC)CCO)C(OC)=O", "INCHI": "InChI=1S/C40H46N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h5-13,23-24,26,31-32,36,41,45H,4,14-22H2,1-3H3/p+1/b25-5-/t24-,26-,31-,32-,36-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474818", "EXTRACTSCAN": "259", "SCANS": "259", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "259", "FORMULA": "C40H47N4O3+", "INCHIAUX": "ZDAGWTALNJOPFR-FHUDBLIKSA-O", "SELFIES": "[C][/C][=C][C][N][Branch1][S][C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Ring1][=Branch2][Branch1][C][H][C][C@][-/Ring2][Ring1][C][Branch1][C][H][C@H1][Branch2][Ring2][#C][C][C][=C][N+1][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1][C][C@@][Branch1][C][H][Branch1][N][C@][Branch1][C][H][Branch1][Ring2][C][Ring1][P][C][C][C][C][O][C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-00di-0029000000-977a547bc88f9c9a3d56"}, "peaks": [[144.080948, 0.048723], [207.08963, 0.050826], [208.095078, 0.077974], [209.100159, 0.03061], [221.104141, 0.025283], [248.116867, 0.027278], [249.133179, 0.033923], [263.146912, 0.041562], [293.164093, 0.046408], [294.170197, 0.049676], [295.175751, 0.107633], [308.183228, 0.069759], [309.190063, 0.042908], [321.193176, 1.0], [322.195038, 0.281905], [349.186737, 0.037053], [350.18338, 0.031055], [365.178589, 0.083009], [379.199677, 0.096803]]}, {"metadata": {"COMPOUND_NAME": "Moandaensine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "629.347000", "EXACTMASS": "629.349", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\C([C@@H](C(OC)=O)CC2=C[N+]3=C(C[C@@](CCO)([H])/C(C3)=C\\C)C4=C2C(C=CC=C5)=C5N4)([H])C[C@@](N1CC6)([H])C7=C6C8=CC=CC=C8N7", "INCHI": "InChI=1S/C40H44N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h4-13,23,26,31-32,36,41,45H,14-22H2,1-3H3/p+1/b24-4-,25-5-/t26-,31-,32-,36-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474819", "EXTRACTSCAN": "260", "SCANS": "260", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "260", "FORMULA": "C40H45N4O3+", "INCHIAUX": "NUIFSJRLSGDWJN-JQSHQTMKSA-O", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C][Branch2][Branch1][Branch1][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C][=C][N+1][=C][Branch2][Ring1][Ring1][C][C@@][Branch1][Ring2][C][C][O][Branch1][C][H][/C][Branch1][Ring2][C][Ring1][#Branch2][=C][\\C][C][=C][Ring1][S][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][Branch1][C][H][C][C@@][Branch1][#Branch1][N][Ring2][Ring2][Ring1][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-00di-0009000000-74c1f7aa59b16e6a7f8b"}, "peaks": [[207.090454, 0.053689], [208.098038, 0.053275], [249.137131, 0.027024], [251.153854, 0.029195], [266.104065, 0.027183], [294.171021, 0.025686], [308.187256, 0.078397], [319.179199, 0.249708], [320.182922, 0.08268], [321.195221, 1.0], [322.199158, 0.222117], [323.19696, 0.025988], [349.189728, 0.036244], [365.184418, 0.049483], [377.184265, 0.034083], [379.200073, 0.208226], [380.203918, 0.049588], [381.21524, 0.083935], [447.262756, 0.027965], [599.335815, 0.044626]]}, {"metadata": {"COMPOUND_NAME": "N4-methylantirhine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "311.212000", "EXACTMASS": "311.212", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@@H](CO)[C@](CC1)([H])C[C@@]([N@+]1(C)CC2)([H])C3=C2C4=C(N3)C=CC=C4", "INCHI": "InChI=1S/C20H27N2O/c1-3-14(13-23)15-8-10-22(2)11-9-17-16-6-4-5-7-18(16)21-20(17)19(22)12-15/h3-7,14-15,19,21,23H,1,8-13H2,2H3/q+1/t14-,15-,19-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474820", "EXTRACTSCAN": "261", "SCANS": "267", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "267", "FORMULA": "C20H27N2O+", "INCHIAUX": "MZLZYEQWGKCFKZ-STAGFUQPSA-N", "SELFIES": "[C][=C][C@@H1][Branch1][Ring1][C][O][C@][Branch1][Ring1][C][C][Branch1][C][H][C][C@@][Branch1][=Branch2][N@+1][Ring1][Branch1][Branch1][C][C][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-00l6-0910000000-eb0c67bcd464d11ccf9b"}, "peaks": [[103.054092, 0.116057], [105.070076, 0.096224], [106.065834, 0.066473], [107.075676, 0.026539], [107.083511, 0.032997], [108.081024, 0.172151], [109.089333, 0.070154], [110.096664, 0.069182], [111.082138, 0.030457], [115.054077, 0.167435], [116.058624, 0.055031], [117.06163, 0.205865], [118.065819, 0.076364], [119.085121, 0.048315], [120.081108, 0.079107], [122.095688, 0.038856], [127.053787, 0.139024], [128.058594, 0.284457], [129.068527, 0.226318], [130.065186, 0.742936], [130.165405, 0.039664], [131.072342, 0.158935], [132.080353, 0.135667], [134.095718, 0.064145], [136.111847, 0.032566], [141.067978, 0.029124], [142.066147, 0.052287], [143.073227, 0.431396], [144.080322, 1.0], [145.084732, 0.121367], [146.095871, 0.053977], [148.111526, 0.045192], [150.126892, 0.039004], [152.061966, 0.041636], [153.069397, 0.033678], [154.065521, 0.167369], [154.121475, 0.026488], [155.072311, 0.124992], [156.080154, 0.379977], [157.087219, 0.185403], [158.096268, 0.386593], [159.099365, 0.060773], [165.06958, 0.037366], [166.068192, 0.050604], [166.123154, 0.045092], [167.073181, 0.477177], [168.079941, 0.456076], [168.134979, 0.056148], [169.086533, 0.125297], [170.095825, 0.123629], [171.098389, 0.031795], [179.077728, 0.041266], [180.081146, 0.371719], [180.136765, 0.051909], [181.087708, 0.217675], [182.095474, 0.258473], [183.099823, 0.091633], [184.109177, 0.035199], [185.108215, 0.036984], [191.074005, 0.031651], [192.079102, 0.062463], [193.088181, 0.130872], [194.095947, 0.306225], [195.101654, 0.099588], [196.110977, 0.257139], [197.115082, 0.127484], [198.12323, 0.04388], [204.082016, 0.064344], [205.087936, 0.051667], [206.096176, 0.085553], [207.101913, 0.046663], [208.111969, 0.143418], [209.117416, 0.105761], [210.125046, 0.053962], [211.125351, 0.032823], [218.094666, 0.039835], [220.110947, 0.061932], [221.117157, 0.031662], [222.126968, 0.034411], [223.129822, 0.025319], [224.139328, 0.04387], [225.140381, 0.043929], [236.142044, 0.039238], [238.158722, 0.038117], [239.154373, 0.188236], [240.158234, 0.067172], [250.1586, 0.033702], [254.153336, 0.08217], [268.16983, 0.109475], [280.169647, 0.101536], [281.184204, 0.033263], [311.211334, 0.316102], [312.216278, 0.078384]]}, {"metadata": {"COMPOUND_NAME": "N-acetylisostrychnosplendine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.201000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@H]1OC[C@@]2([H])[C@]3([H])N(C4=C([C@@]35CCN6C[C@]1([H])[C@]2([H])C[C@@]56O)C=CC=C4)C(C)=O", "INCHI": "InChI=1S/C21H26N2O3/c1-12-15-10-22-8-7-20-17-5-3-4-6-18(17)23(13(2)24)19(20)16(11-26-12)14(15)9-21(20,22)25/h3-6,12,14-16,19,25H,7-11H2,1-2H3/t12-,14-,15-,16+,19-,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474821", "EXTRACTSCAN": "262", "SCANS": "261", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "261", "FORMULA": "C21H26N2O3", "INCHIAUX": "LUEFSVPYUCJPRC-ZHQMEGQJSA-N", "SELFIES": "[C][C@@H1][O][C][C@@][Branch1][C][H][C@][Branch1][C][H][N][Branch2][Ring2][#Branch1][C][=C][Branch2][Ring1][O][C@@][Ring1][=Branch1][C][C][N][C][C@][Ring1][S][Branch1][C][H][C@][Ring1][#C][Branch1][C][H][C][C@@][Ring1][O][Ring1][Branch2][O][C][=C][C][=C][Ring2][Ring1][C][C][Branch1][C][C][=O]", "SPLASH": "splash10-0006-0970000000-479a822e4e173a24eb76"}, "peaks": [[106.065086, 0.034429], [108.080566, 0.041255], [109.064537, 0.033838], [117.06955, 0.028576], [118.064896, 0.051851], [120.080673, 0.083353], [130.065002, 0.0862], [132.080566, 0.048979], [143.072998, 0.077344], [144.080872, 1.0], [144.088455, 0.122912], [144.108521, 0.052291], [146.096359, 0.046829], [156.08075, 0.149309], [156.088806, 0.026578], [157.088486, 0.03099], [158.096329, 0.092607], [167.072891, 0.063507], [168.080566, 0.065696], [170.096329, 0.107567], [170.104782, 0.031623], [171.09201, 0.031638], [180.080719, 0.055918], [181.088699, 0.119181], [182.09639, 0.357266], [182.105072, 0.073516], [185.107208, 0.040027], [186.09137, 0.047364], [193.088516, 0.034791], [194.096222, 0.287467], [194.104782, 0.038993], [195.09198, 0.03056], [196.112061, 0.046009], [197.10762, 0.061469], [198.114975, 0.028005], [198.12767, 0.051325], [199.123016, 0.188891], [199.13269, 0.036341], [205.088623, 0.072669], [206.096573, 0.04418], [207.103851, 0.032414], [208.09938, 0.051802], [208.111954, 0.103356], [209.107224, 0.154175], [209.118744, 0.046838], [210.127258, 0.045234], [218.096207, 0.029872], [219.104614, 0.03444], [220.099106, 0.036358], [220.11171, 0.063104], [221.107346, 0.094801], [221.118271, 0.026705], [222.114777, 0.047394], [222.127289, 0.090014], [223.12262, 0.075121], [231.104477, 0.025256], [234.127502, 0.103794], [235.122925, 0.104085], [236.143066, 0.039472], [237.102356, 0.103674], [237.111649, 0.041223], [237.13855, 0.030678], [241.133316, 0.09626], [249.138367, 0.067739], [250.146713, 0.05511], [251.117737, 0.027701], [251.154282, 0.231914], [251.16507, 0.050488], [252.125656, 0.042056], [252.137985, 0.189053], [252.148422, 0.040716], [264.162903, 0.048562], [265.133636, 0.049223], [277.169678, 0.045562], [293.164917, 0.378234], [293.175873, 0.287731], [293.197906, 0.069365], [337.190887, 0.270133], [337.201904, 0.053631]], "ms2_explained_intensity": 0.9799}, {"metadata": {"COMPOUND_NAME": "Naucleidinal", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.155000", "EXACTMASS": "336.147", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C2=CO[C@H](C)[C@@H](C=O)[C@]2([H])C[C@@](N1CC3)([H])C4=C3C5=CC=CC=C5N4", "INCHI": "InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15?,18+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474822", "EXTRACTSCAN": "263", "SCANS": "268", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "268", "FORMULA": "C20H20N2O3", "INCHIAUX": "KCMWOWTUEWHAMM-DEPLHBLFSA-N", "SELFIES": "[O][=C][C][=C][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][=O][C@][Ring1][=Branch2][Branch1][C][H][C][C@@][Branch1][=Branch1][N][Ring1][=C][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-00di-0900000000-f5412fa5471e70633b2b"}, "peaks": [[117.066429, 0.028144], [118.064857, 0.068084], [127.054115, 0.04258], [128.05011, 0.063095], [130.063583, 0.032254], [143.07251, 0.045831], [144.080185, 0.270869], [154.064209, 0.168074], [156.068695, 0.035332], [171.091415, 1.0], [267.112946, 0.030014], [337.154358, 0.029909]], "ms2_explained_intensity": 0.9835}, {"metadata": {"COMPOUND_NAME": "Naulafine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "312.113000", "EXACTMASS": "311.106", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C2=C(C3=CN=C2)C(C=C3)=C(N1CC4)C5=C4C6=CC=CC=C6N5", "INCHI": "InChI=1S/C20H13N3O/c24-20-15-10-21-9-11-5-6-14(17(11)15)19-18-13(7-8-23(19)20)12-3-1-2-4-16(12)22-18/h1-6,9-10,22H,7-8H2", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474823", "EXTRACTSCAN": "264", "SCANS": "269", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "269", "FORMULA": "C20H13N3O", "INCHIAUX": "OLOYVFQOIBGLFJ-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][#Branch1][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Branch1][C][=C][Ring1][#Branch1][=C][Branch1][=Branch1][N][Ring1][N][C][C][C][=C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-03di-0497000000-aa5dc932ba2ea64ee3db"}, "peaks": [[114.033607, 0.191799], [115.052124, 0.147857], [116.050232, 0.106077], [117.056999, 0.035804], [140.048248, 0.05537], [141.0448, 0.317671], [142.054672, 0.098903], [143.06575, 0.02822], [167.053238, 0.035258], [169.042221, 0.05269], [170.057693, 0.034049], [214.064606, 0.104463], [215.068695, 0.051093], [216.076309, 0.026249], [228.078201, 0.030783], [240.072952, 0.04751], [241.07663, 0.12793], [242.082855, 0.16433], [243.088272, 0.072733], [254.082092, 0.04024], [255.090424, 0.107409], [256.095917, 0.061708], [257.10199, 0.026037], [266.080414, 0.032746], [267.081909, 0.089333], [268.087128, 0.226468], [269.093109, 0.134964], [270.093231, 0.038056], [280.086273, 0.049616], [281.093414, 0.089026], [282.10025, 0.088927], [283.104095, 0.04045], [284.110565, 0.026449], [295.090363, 0.024941], [296.082428, 0.147124], [297.088745, 0.314037], [298.091736, 0.087596], [309.088776, 0.041747], [310.096924, 0.26468], [311.101318, 0.116284], [312.112427, 1.0], [312.265778, 0.045696], [313.115967, 0.33992], [314.1185, 0.043448]], "ms2_explained_intensity": 0.5254}, {"metadata": {"COMPOUND_NAME": "Nb-methylusambarensine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "447.254000", "EXACTMASS": "447.254", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12C[C@@](CC3=NC=CC4=C3NC5=C4C=CC=C5)([H])/C(C[N+]1(C)CCC6=C2NC7=C6C=CC=C7)=C\\C", "INCHI": "InChI=1S/C30H31N4/c1-3-19-18-34(2)15-13-24-22-9-5-7-11-26(22)33-30(24)28(34)17-20(19)16-27-29-23(12-14-31-27)21-8-4-6-10-25(21)32-29/h3-12,14,20,28,32-33H,13,15-18H2,1-2H3/q+1/b19-3-/t20-,28-,34?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474824", "EXTRACTSCAN": "265", "SCANS": "270", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "270", "FORMULA": "C30H31N4+", "INCHIAUX": "QCLXHLAQWSKUQF-MPMWDDIASA-N", "SELFIES": "[H][C@@][C][C@@][Branch2][Ring1][Branch1][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][H][/C][Branch2][Ring1][O][C][N+1][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C][=C][Ring2][Ring1][#Branch2][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][=C][\\C]", "SPLASH": "splash10-000t-0190000000-39dfbf3fc54bbd0952d6"}, "peaks": [[130.065186, 0.051955], [131.071594, 0.024909], [144.080276, 0.063358], [154.065308, 0.041014], [156.080338, 0.027091], [167.072723, 0.03121], [168.078247, 0.037881], [180.080765, 0.037849], [181.079315, 0.082763], [182.086838, 0.09944], [183.091293, 0.049571], [185.107422, 0.027323], [193.087234, 0.039653], [194.095398, 0.034025], [204.080811, 0.0318], [205.085175, 0.036977], [206.089478, 0.108373], [207.100464, 0.0801], [208.109665, 0.044616], [218.093628, 0.028126], [219.096954, 0.076214], [220.102921, 0.053776], [221.109222, 0.034943], [222.126984, 0.118168], [223.130768, 0.037889], [231.092072, 0.113416], [232.099762, 0.391368], [233.10582, 0.24689], [234.120621, 0.109705], [235.12767, 0.036037], [245.107269, 0.085075], [246.112732, 0.046195], [247.123352, 1.0], [248.126877, 0.367862], [249.137024, 0.084104], [250.142044, 0.025359], [259.123199, 0.075828], [260.128967, 0.068388], [261.137085, 0.04895], [265.170288, 0.033422], [404.211884, 0.051224], [405.215942, 0.036753], [416.212799, 0.026089], [447.2547, 0.085715], [448.257874, 0.070134]]}, {"metadata": {"COMPOUND_NAME": "N-demethylechitamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "371.197000", "EXACTMASS": "370.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(C1([C@H]2C[C@@H](C34NC5=C([C@@]13CCN4C/C2=C\\C)C=CC=C5)O)CO)=O", "INCHI": "InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3+/t15-,17-,19?,20-,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474825", "EXTRACTSCAN": "266", "SCANS": "262", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "262", "FORMULA": "C21H26N2O4", "INCHIAUX": "VZZBVNLFHYEUHM-HFRGQEHMSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][#Branch2][C][Branch2][Ring2][Ring2][C@H1][C][C@@H1][Branch2][Ring1][=N][C][N][C][=C][Branch1][P][C@@][Ring1][=Branch2][Ring1][Branch1][C][C][N][Ring1][Branch2][C][/C][Ring1][=N][=C][\\C][C][=C][C][=C][Ring1][=C][O][C][O][=O]", "SPLASH": "splash10-0159-0970000000-28138a4d762300d6c860"}, "peaks": [[105.06987, 0.055435], [106.065292, 0.026052], [107.085175, 0.042195], [108.08078, 0.073111], [109.06459, 0.118168], [110.09626, 0.099602], [117.057129, 0.042781], [117.069458, 0.061826], [118.065002, 0.060961], [120.081398, 0.030754], [122.0961, 0.03027], [128.062195, 0.027424], [129.069946, 0.097649], [130.065048, 0.490476], [130.072723, 0.071198], [132.080612, 0.102293], [134.096146, 0.049913], [136.112137, 0.099471], [142.064926, 0.041442], [143.073441, 0.060245], [144.080688, 0.377286], [144.088501, 0.098398], [148.112106, 0.039411], [154.065109, 0.124275], [155.072861, 0.050672], [156.080673, 0.180862], [156.089355, 0.03746], [157.088623, 0.040106], [158.060059, 0.102221], [158.096329, 0.060677], [160.075943, 0.025244], [166.065323, 0.12341], [166.075378, 0.02781], [167.073013, 0.527937], [167.081528, 0.08222], [167.103027, 0.030736], [168.080612, 1.0], [168.089294, 0.309508], [168.110947, 0.051285], [170.059906, 0.048412], [172.075623, 0.051014], [179.072189, 0.02928], [180.080872, 0.943419], [180.089554, 0.146358], [180.107925, 0.045262], [181.088409, 0.246302], [181.097565, 0.056699], [182.060379, 0.025687], [182.096405, 0.222781], [182.105026, 0.034401], [183.067764, 0.027493], [191.0728, 0.231757], [191.082336, 0.04186], [192.080353, 0.183007], [192.08989, 0.034714], [193.088333, 0.23525], [193.09845, 0.047305], [194.059982, 0.264123], [194.068359, 0.052096], [194.096237, 0.516423], [194.106461, 0.086006], [194.125, 0.025322], [196.07547, 0.045763], [196.111786, 0.140353], [196.120911, 0.027204], [200.070816, 0.035308], [204.080826, 0.483645], [204.089844, 0.07538], [204.110138, 0.024619], [205.088608, 0.563769], [205.098251, 0.088484], [205.110611, 0.031858], [205.120667, 0.030476], [206.096161, 0.340356], [206.105072, 0.060826], [207.104446, 0.234456], [207.113556, 0.043627], [208.076096, 0.041928], [208.112045, 0.370777], [208.121429, 0.115553], [210.092377, 0.034246], [212.069687, 0.025965], [216.081085, 0.041233], [217.088669, 0.818398], [217.098206, 0.15843], [217.117874, 0.039873], [218.096436, 0.401667], [218.10527, 0.071149], [219.104019, 0.408703], [219.114319, 0.073463], [220.076218, 0.067457], [220.111816, 0.456311], [220.121384, 0.105983], [221.084183, 0.037016], [222.091324, 0.074169], [222.127594, 0.254261], [222.137939, 0.033883], [224.070251, 0.139447], [224.10643, 0.046523], [230.096466, 0.130448], [231.10376, 0.161613], [232.112, 0.457117], [232.122345, 0.067887], [233.083099, 0.062331], [234.091324, 0.044038], [234.127411, 0.239598], [234.137482, 0.027437], [235.098923, 0.037304], [236.106461, 0.088146], [236.143204, 0.03137], [237.07843, 0.041721], [237.114532, 0.027051], [238.122635, 0.031612], [242.09642, 0.028978], [244.111832, 0.054346], [245.11937, 0.049115], [248.107422, 0.062723], [250.12291, 0.071423], [252.101837, 0.084704], [260.10733, 0.049447], [266.118286, 0.027299]], "ms2_explained_intensity": 0.9906}, {"metadata": {"COMPOUND_NAME": "16-epi-N-Me Dregamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.218000", "EXACTMASS": "368.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]([C@H]([C@H]1C(OC)=O)CC2=O)CN([C@@H]1CC3=C2N(C)C4=CC=CC=C34)C", "INCHI": "InChI=1S/C22H28N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h6-9,13,15,18,20H,5,10-12H2,1-4H3/t13-,15+,18+,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474826", "EXTRACTSCAN": "267", "SCANS": "263", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "263", "FORMULA": "C22H28N2O3", "INCHIAUX": "NGXHJEBLMJISCN-ASCUOWJESA-N", "SELFIES": "[C][C][C@H1][Branch1][=C][C@H1][Branch1][Branch2][C@H1][C][Branch1][Ring1][O][C][=O][C][C][=O][C][N][Branch2][Ring1][#Branch1][C@@H1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-0900000000-d329cc8e58e2fd8e4993"}, "peaks": [[107.072891, 0.05706], [108.044441, 0.038051], [108.080864, 0.079325], [110.059959, 0.031033], [110.096291, 0.024658], [122.096466, 1.0], [122.1035, 0.125126], [122.121574, 0.052234], [124.112274, 0.061793], [128.070511, 0.028511], [130.065048, 0.02516], [131.072983, 0.136436], [136.111984, 0.09435], [138.055038, 0.09735], [138.091248, 0.098495], [138.127792, 0.254228], [138.135284, 0.042892], [140.070419, 0.028404], [140.107315, 0.050976], [144.080811, 0.248898], [144.088501, 0.040337], [146.096405, 0.099466], [150.091431, 0.312006], [150.098755, 0.051144], [152.070496, 0.09166], [152.106918, 0.057016], [158.096252, 0.105107], [164.106949, 0.226375], [164.114639, 0.039272], [166.08606, 0.139726], [167.072693, 0.054587], [168.101883, 0.437312], [168.109818, 0.062074], [172.075638, 0.196364], [172.083847, 0.089848], [180.102005, 0.237056], [180.110077, 0.053561], [181.088699, 0.064775], [182.117477, 0.289996], [182.126205, 0.068242], [194.096344, 0.062713], [196.111755, 0.064419], [196.133499, 0.024871], [198.091415, 0.03283], [208.111725, 0.028128], [210.091019, 0.061629], [295.180634, 0.038954]], "ms2_explained_intensity": 0.9279}, {"metadata": {"COMPOUND_NAME": "N(a)-methyl-10-methoxyakuammidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "397.212000", "EXACTMASS": "396.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(C1([C@@H]2CC3=C(N(C4=CC=C(C=C34)OC)C)[C@]5([H])C[C@H]1/C(CN25)=C/C)CO)=O", "INCHI": "InChI=1S/C23H28N2O4/c1-5-13-11-25-19-10-17(13)23(12-26,22(27)29-4)20(25)9-16-15-8-14(28-3)6-7-18(15)24(2)21(16)19/h5-8,17,19-20,26H,9-12H2,1-4H3/b13-5+/t17-,19-,20-,23?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474827", "EXTRACTSCAN": "268", "SCANS": "271", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "271", "FORMULA": "C23H28N2O4", "INCHIAUX": "YRBCHUQDMNLZSV-UMLQZVKESA-N", "SELFIES": "[C][O][C][Branch2][Branch1][Branch1][C][Branch2][Ring2][#C][C@@H1][C][C][=C][Branch2][Ring1][Ring1][N][Branch1][#C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][C][C@][Branch1][C][H][C][C@H1][Ring2][Ring1][Ring1][/C][Branch1][Branch2][C][N][Ring2][Ring1][Branch1][Ring1][#Branch1][=C][/C][C][O][=O]", "SPLASH": "splash10-0uy0-0930000000-9c094af568a8e5b5a112"}, "peaks": [[106.065155, 0.102906], [107.072594, 0.047606], [108.080841, 0.036455], [115.054176, 0.039158], [117.057343, 0.037287], [117.069977, 0.0298], [130.065079, 0.031292], [131.073196, 0.056568], [132.080978, 0.077697], [134.059952, 0.072774], [136.075455, 0.039517], [138.054947, 0.038528], [143.072952, 0.024541], [144.057129, 0.03677], [144.081009, 0.099451], [145.088654, 0.066029], [146.096451, 0.027717], [151.062759, 0.094998], [154.064667, 0.03336], [156.080566, 0.08698], [157.088623, 0.216669], [157.096542, 0.041521], [158.096283, 0.142588], [158.104507, 0.027414], [159.067932, 0.025294], [159.0802, 0.027661], [159.104309, 0.059477], [160.075974, 0.107918], [161.083572, 0.050959], [164.070511, 0.035496], [166.086395, 0.755273], [166.094727, 0.085943], [166.11557, 0.026295], [168.089691, 0.048683], [169.088562, 0.310041], [169.096878, 0.106423], [170.060059, 0.035072], [172.075699, 0.076294], [173.083893, 0.099207], [174.091385, 0.174544], [174.100616, 0.03242], [175.099304, 0.057856], [181.088135, 0.034024], [182.060471, 0.025972], [184.075684, 0.08633], [185.083481, 0.372821], [185.092621, 0.0639], [186.091446, 0.308411], [186.100418, 0.055121], [187.099106, 0.218912], [187.107956, 0.046307], [188.107147, 0.202768], [188.115616, 0.040617], [197.083237, 0.05088], [198.0914, 0.049624], [199.099182, 0.087426], [200.107025, 1.0], [200.11554, 0.279557], [200.13942, 0.078831], [208.112061, 0.025115], [212.106842, 0.037041], [214.122711, 0.056805], [222.091156, 0.025775], [224.107132, 0.035803], [236.106918, 0.096026], [250.121719, 0.046848], [251.130203, 0.024675], [263.117889, 0.05769], [277.134216, 0.037276], [291.149506, 0.045523]], "ms2_explained_intensity": 0.9963}, {"metadata": {"COMPOUND_NAME": "N-methyl-10-methoxy-16-epi-pericyclivine N-oxide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.196000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C([C@@]2(C[C@H]3/C4=C\\C)[H])=C(C[C@H]([N@+]2(C4)[O-])[C@@H]3C(OC)=O)C5=CC(OC)=CC=C15", "INCHI": "InChI=1S/C22H26N2O4/c1-5-12-11-24(26)18-10-16-15-8-13(27-3)6-7-17(15)23(2)21(16)19(24)9-14(12)20(18)22(25)28-4/h5-8,14,18-20H,9-11H2,1-4H3/b12-5-/t14-,18-,19-,20+,24-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474828", "EXTRACTSCAN": "269", "SCANS": "264", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "264", "FORMULA": "C22H26N2O4", "INCHIAUX": "OQDYIJYNQXLBMK-TVPZLUNFSA-N", "SELFIES": "[C][N][C][Branch1][#Branch2][C@@][Branch1][=Branch1][C][C@H1][/C][=C][\\C][H][=C][Branch2][Ring1][#Branch1][C][C@H1][Branch1][#Branch2][N@+1][Ring1][O][Branch1][Ring2][C][Ring1][=Branch2][O-1][C@@H1][Ring1][N][C][Branch1][Ring1][O][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][N][Ring1][Branch2]", "SPLASH": "splash10-0ila-0930000000-4f4b7cd8ec67e0debd8b"}, "peaks": [[103.053368, 0.037675], [104.04998, 0.03818], [105.060226, 0.035962], [106.064285, 0.160826], [107.071579, 0.026826], [108.079681, 0.093385], [115.053123, 0.075446], [117.060173, 0.059845], [118.063782, 0.040348], [120.078293, 0.028597], [122.058815, 0.054292], [128.056015, 0.027491], [129.065765, 0.026738], [130.06398, 0.116416], [131.071747, 0.226262], [132.078888, 0.108221], [133.05336, 0.056117], [134.058838, 0.18397], [142.064133, 0.034823], [143.071487, 0.071433], [144.079086, 0.152329], [145.086929, 0.357986], [146.059662, 0.044152], [146.089279, 0.031178], [150.05365, 0.0711], [151.061386, 0.035858], [154.063126, 0.033579], [155.062592, 0.098971], [156.078918, 0.099262], [157.08696, 0.157867], [158.094177, 0.161461], [159.06694, 0.12354], [159.097641, 0.091262], [160.074875, 0.12628], [161.080795, 0.053556], [164.069092, 0.148947], [165.076416, 0.085785], [166.084, 0.114082], [167.069183, 0.028772], [168.078217, 0.129949], [169.078033, 0.227512], [170.084503, 0.230868], [172.074722, 0.194783], [173.08168, 0.173204], [174.089798, 0.542529], [175.096741, 0.125183], [176.100754, 0.060364], [178.083557, 0.040392], [181.085693, 0.038852], [182.079941, 0.742671], [183.057877, 0.054805], [184.075195, 0.038188], [185.081192, 0.091579], [186.089493, 0.129069], [187.097137, 0.152785], [188.10556, 1.0], [189.110672, 0.054046], [196.077194, 0.030576], [197.069931, 0.664537], [198.079514, 0.237553], [199.091064, 0.034136], [200.105194, 0.388869], [201.112534, 0.187369], [202.119171, 0.394621], [203.126999, 0.06781], [206.090775, 0.025553], [207.094452, 0.024863], [208.099304, 0.033857], [210.086868, 0.025362], [211.09111, 0.040156], [212.093475, 0.713075], [213.102692, 0.403528], [214.111221, 0.035999], [220.100418, 0.027151], [224.103088, 0.02807], [225.10318, 0.029056], [226.11235, 0.026321], [233.102585, 0.02722], [235.091919, 0.027269], [236.09935, 0.039831], [237.103455, 0.032], [248.109131, 0.028583], [249.105408, 0.03171], [250.112686, 0.045234], [251.117004, 0.06883], [252.124496, 0.041279], [261.103882, 0.037373], [262.116486, 0.031152], [263.11792, 0.039684], [264.12561, 0.049562], [265.130646, 0.02712], [275.118317, 0.033917], [276.124756, 0.042564], [277.130432, 0.049392], [279.145203, 0.076482], [290.14151, 0.031062], [291.145416, 0.071793], [293.161255, 0.078171], [305.160339, 0.04262], [307.176544, 0.11257], [351.167023, 0.117017], [365.182434, 0.353674], [366.188416, 0.085405], [368.170166, 0.038696], [383.195587, 0.123681]], "ms2_explained_intensity": 0.8684}, {"metadata": {"COMPOUND_NAME": "N-methyl-16-epi-pericyclivine-N-oxide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.185000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@@H]2C[C@@]([N@@+]1([O-])[C@H]([C@H]2C(OC)=O)C3)([H])C4=C3C5=CC=CC=C5N4C", "INCHI": "InChI=1S/C21H24N2O3/c1-4-12-11-23(25)17-10-15-13-7-5-6-8-16(13)22(2)20(15)18(23)9-14(12)19(17)21(24)26-3/h4-8,14,17-19H,9-11H2,1-3H3/b12-4-/t14-,17-,18-,19-,23-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474829", "EXTRACTSCAN": "270", "SCANS": "265", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "265", "FORMULA": "C21H24N2O3", "INCHIAUX": "PNRZJIZSDSCWEH-LQMYDERTSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@@H1][C][C@@][Branch2][Ring1][Ring2][N@@+1][Ring1][Branch1][Branch1][C][O-1][C@H1][Branch1][#Branch2][C@H1][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C]", "SPLASH": "splash10-053r-0910000000-f95bd9de80fa17bee749"}, "peaks": [[103.052124, 0.039719], [104.047974, 0.038031], [105.057777, 0.030365], [106.063202, 0.157459], [108.078362, 0.029266], [115.051849, 0.098695], [116.055992, 0.027804], [117.059326, 0.058241], [118.062553, 0.030449], [122.057663, 0.054649], [127.051826, 0.045257], [128.055222, 0.080651], [129.064697, 0.050555], [130.06308, 0.079127], [131.070602, 0.051962], [132.077179, 0.025812], [133.050079, 0.045228], [134.057526, 0.171444], [142.062653, 0.050277], [143.070465, 0.182102], [144.07814, 0.542616], [145.08493, 0.094052], [146.092239, 0.036443], [150.052322, 0.071251], [151.059128, 0.026518], [154.062546, 0.056047], [155.070053, 0.040042], [156.077927, 0.092177], [157.085693, 0.14648], [158.093735, 0.787266], [159.097824, 0.042698], [164.067749, 0.117928], [165.074677, 0.06751], [166.083221, 0.069296], [167.069656, 0.097434], [168.071304, 0.175835], [169.082397, 0.034741], [170.093491, 0.318624], [171.100616, 0.108704], [172.072433, 0.034193], [172.107635, 0.233643], [173.114975, 0.027961], [180.076279, 0.039945], [181.075439, 0.155435], [182.080353, 1.0], [183.090881, 0.293984], [194.092316, 0.041742], [195.092697, 0.026248], [205.080811, 0.02727], [206.088303, 0.032312], [208.101257, 0.028783], [218.089783, 0.037822], [219.095062, 0.02787], [220.101349, 0.043079], [221.105392, 0.058613], [222.115509, 0.025904], [231.095123, 0.029795], [232.102386, 0.027319], [233.10556, 0.03773], [234.115707, 0.030375], [245.107239, 0.027912], [246.113434, 0.035309], [247.118622, 0.036629], [249.134399, 0.031836], [261.134125, 0.04586], [263.149902, 0.040473], [275.148987, 0.032564], [277.165497, 0.048872], [321.15506, 0.054988], [335.170807, 0.132952], [336.176483, 0.030149], [353.184784, 0.062509]], "ms2_explained_intensity": 0.7006}, {"metadata": {"COMPOUND_NAME": "Normacusine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.180000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1C(C2CO)CC(N(C\\1)C2C3)C4=C3C5=CC=CC=C5N4", "INCHI": "InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474830", "EXTRACTSCAN": "271", "SCANS": "272", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "272", "FORMULA": "C19H22N2O", "INCHIAUX": "VXTDUGOBAOLMED-FUQNDXKWSA-N", "SELFIES": "[C][/C][=C][C][Branch1][Ring2][C][C][O][C][C][Branch1][O][N][Branch1][Ring2][C][-\\Ring1][=Branch2][C][Ring1][Branch2][C][C][=C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-05fr-0900000000-313f4eabb73be3b4adaf"}, "peaks": [[103.054085, 0.056812], [105.05732, 0.028629], [105.070396, 0.038215], [106.065224, 0.1687], [106.072067, 0.025948], [107.072906, 0.248884], [107.079712, 0.037568], [108.080872, 0.308128], [108.088303, 0.049026], [115.05426, 0.077485], [117.057396, 0.125551], [117.069962, 0.068792], [118.065125, 0.07751], [119.073181, 0.075258], [120.080994, 1.0], [120.088196, 0.140416], [120.105927, 0.038994], [121.08889, 0.285671], [121.09642, 0.052778], [122.096581, 0.220475], [122.103966, 0.038858], [123.068016, 0.201844], [123.075516, 0.03098], [127.054169, 0.082442], [128.049698, 0.040508], [128.062256, 0.191425], [128.070114, 0.03616], [129.070023, 0.332812], [129.077744, 0.051487], [130.065262, 0.274042], [130.072891, 0.052808], [131.073135, 0.187861], [131.08078, 0.031613], [132.081406, 0.106862], [134.096497, 0.204671], [134.103821, 0.030516], [136.076019, 0.033273], [138.091568, 0.369393], [138.099686, 0.05155], [143.073318, 0.218824], [143.081985, 0.03906], [144.0811, 0.412064], [144.089005, 0.059692], [146.096634, 0.137684], [154.065308, 0.067715], [155.073456, 0.059935], [156.080933, 0.361129], [156.089233, 0.060244], [157.088989, 0.062997], [158.096848, 0.066349], [167.073227, 0.109392], [168.081116, 0.075225], [180.08075, 0.076104], [192.08049, 0.031655], [193.088593, 0.047434], [194.096481, 0.048391], [204.080856, 0.088144], [205.088867, 0.03201], [206.096832, 0.055], [207.105331, 0.032982], [217.089127, 0.059016], [218.096451, 0.066752], [230.097107, 0.078702], [231.104828, 0.025949], [232.099655, 0.055441], [232.111664, 0.032014], [233.106842, 0.041442], [244.112289, 0.04397], [246.114868, 0.044162], [247.123322, 0.092357], [261.138184, 0.050791]], "ms2_explained_intensity": 0.8991}, {"metadata": {"COMPOUND_NAME": "Norpleiomutine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.385000", "EXACTMASS": "616.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(C[C@@]2([H])C3=CC([C@@]45CCN6CCC[C@@]7([C@@]56[H])CC[C@@]48[C@H](C(OC)=O)C7)=C(N8)C=C3)CCCN9CCC(C%10=CC=CC=C%10N2%11)=C%11[C@@]19[H]", "INCHI": "InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-30-28(22-25)39-17-21-43-19-7-14-38(36(39)43)15-16-40(39,41-30)29(23-38)35(45)46-2/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32-,34-,36-,37+,38+,39+,40+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474831", "EXTRACTSCAN": "272", "SCANS": "273", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "273", "FORMULA": "C40H48N4O2", "INCHIAUX": "BIJHVDNGQCIFEQ-DHNVORSVSA-N", "SELFIES": "[C][C][C@][Branch2][Branch1][Branch2][C][C@@][Branch1][C][H][C][=C][C][Branch2][Ring2][C][C@][C][C][N][C][C][C][C@@][Branch1][#Branch1][C@@][Ring1][=Branch2][Ring1][=Branch1][H][C][C][C@@][Ring1][=N][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring1][N][=C][Branch1][Ring2][N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2][C][C][C][N][C][C][C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring2][#Branch2][=C][Ring1][C][C@@][Ring2][Ring2][=C][Ring1][=N][H]", "SPLASH": "splash10-014u-0757935000-667d7926859feb5ec0f7"}, "peaks": [[112.112114, 0.088485], [122.095802, 0.069685], [124.112129, 0.16835], [136.112396, 0.437278], [136.120178, 0.100155], [144.080856, 0.292071], [144.088623, 0.078159], [158.096909, 0.447276], [158.106125, 0.0851], [222.126724, 0.08098], [224.130295, 0.120877], [224.140793, 0.079566], [236.143616, 0.08633], [237.138992, 0.286825], [237.149368, 0.083788], [238.159241, 0.053123], [253.169952, 0.146673], [253.178345, 0.061712], [263.154022, 0.045053], [279.185944, 0.180388], [279.197601, 0.045175], [291.185364, 0.060488], [317.164948, 0.152734], [319.181641, 0.314317], [319.194275, 0.093853], [333.194153, 0.054681], [339.20636, 0.090003], [349.190552, 0.134613], [349.199341, 0.049587], [351.207214, 0.51273], [365.222565, 0.197216], [365.233154, 0.062148], [388.275146, 0.080836], [399.242249, 0.044659], [411.24234, 0.067798], [413.259125, 0.092265], [426.255341, 0.127996], [431.270752, 0.048143], [440.270447, 0.054703], [442.285553, 0.389302], [443.268738, 0.07779], [445.285706, 0.121919], [454.284576, 0.052221], [458.279205, 0.225429], [460.296295, 0.052652], [473.302795, 0.100023], [474.312042, 0.594582], [486.311127, 0.136236], [531.350281, 0.056141], [585.357788, 0.312646], [585.375916, 0.078297], [588.343567, 0.207047], [588.359253, 0.089483], [615.368042, 0.093265], [617.384338, 1.0], [617.424316, 0.072071], [617.438293, 0.061696], [618.397156, 0.049711]], "ms2_explained_intensity": 0.8581}, {"metadata": {"COMPOUND_NAME": "Novacine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "425.207000", "EXACTMASS": "424.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@@](OCC=C2CN(C)CC3)([H])[C@@]([C@@]2([H])CC4=O)([H])[C@@]5([H])[C@]43C6=CC(OC)=C(OC)C=C6N51", "INCHI": "InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474832", "EXTRACTSCAN": "273", "SCANS": "274", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "274", "FORMULA": "C24H28N2O5", "INCHIAUX": "POLBLONFVZXVPI-SVFVWZOVSA-N", "SELFIES": "[O][=C][C][C@@][Branch1][N][O][C][C][=C][C][N][Branch1][C][C][C][C][Branch1][C][H][C@@][Branch1][#Branch2][C@@][Ring1][=Branch2][Branch1][C][H][C][C][=O][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][=Branch1][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][Ring1][=C][Ring2][Ring2][C]", "SPLASH": "splash10-004i-0182900000-06d5f6241f271b7dba23"}, "peaks": [[146.060226, 0.032227], [170.060242, 0.028744], [172.074753, 0.036942], [184.074738, 0.025771], [190.084763, 0.038435], [196.075958, 0.033621], [197.08165, 0.033479], [200.071167, 0.037106], [204.099686, 0.036486], [210.089279, 0.032879], [212.07457, 0.031085], [213.077835, 0.043816], [214.076843, 0.032473], [216.09874, 0.031193], [222.089523, 0.035999], [223.095932, 0.026888], [224.09082, 0.029878], [226.085159, 0.026593], [228.075378, 0.039677], [229.076355, 0.040505], [230.08374, 0.04947], [234.090103, 0.038296], [235.093872, 0.025749], [236.093903, 0.032991], [238.090073, 0.028373], [240.097748, 0.03576], [242.088867, 0.027749], [243.090134, 0.038614], [244.094727, 0.058369], [248.099121, 0.030485], [250.091309, 0.043248], [251.093948, 0.029632], [252.089691, 0.039806], [254.109665, 0.029987], [256.101379, 0.028375], [258.098602, 0.03175], [260.095093, 0.034253], [262.091705, 0.03114], [264.1008, 0.049222], [265.103668, 0.032192], [266.104614, 0.031338], [267.103607, 0.025797], [268.103912, 0.029841], [272.092743, 0.051385], [273.098419, 0.034729], [276.101166, 0.024658], [278.109344, 0.033399], [280.103424, 0.038413], [281.10321, 0.025817], [282.108612, 0.030029], [292.107574, 0.029739], [293.107452, 0.025356], [294.11496, 0.043492], [295.118164, 0.024719], [296.109558, 0.040072], [297.10675, 0.025504], [298.116699, 0.026172], [306.113129, 0.037339], [307.119202, 0.039632], [308.125793, 0.053731], [309.127991, 0.026883], [322.132629, 0.032027], [324.123718, 0.064373], [325.126862, 0.027011], [338.13797, 0.02615], [350.138367, 0.027158], [366.137909, 0.024562], [368.149078, 0.102417], [369.152374, 0.044763], [425.206512, 1.0], [425.382721, 0.058828], [426.210083, 0.603845], [427.213135, 0.059057]], "ms2_explained_intensity": 0.5032}, {"metadata": {"COMPOUND_NAME": "O-methylgeissolaevine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "381.145000", "EXACTMASS": "380.137", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(CC1=C(C(OC1(C2=NC=CC3=C2NC4=CC=CC=C34)OC)=O)CC)=O", "INCHI": "InChI=1S/C21H20N2O5/c1-4-12-15(11-17(24)26-2)21(27-3,28-20(12)25)19-18-14(9-10-22-19)13-7-5-6-8-16(13)23-18/h5-10,23H,4,11H2,1-3H3", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474834", "EXTRACTSCAN": "275", "SCANS": "282", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "282", "FORMULA": "C21H20N2O5", "INCHIAUX": "SHQQHQZXMPJGOJ-UHFFFAOYSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][#Branch2][C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][=N][O][C][Ring1][Branch1][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][=O][C][C][=O]", "SPLASH": "splash10-0072-0049000000-2751f28ff790263dcc19"}, "peaks": [[167.060684, 0.100953], [261.102203, 0.394508], [262.106964, 0.100904], [264.06604, 0.033756], [289.097321, 0.558428], [290.100677, 0.114582], [292.078705, 0.032141], [307.107849, 0.029653], [317.092102, 0.147281], [318.095367, 0.029683], [320.055786, 0.045569], [321.123077, 0.517049], [322.128998, 0.188922], [323.13324, 0.028701], [349.118286, 1.0], [350.121002, 0.23765], [351.123657, 0.030822], [381.144257, 0.171099], [382.147339, 0.049753]], "ms2_explained_intensity": 0.856}, {"metadata": {"COMPOUND_NAME": "O-trimethoxy-3,4,5-benzoyl-OH-vincamajine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.254000", "EXACTMASS": "576.247", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=C(O)C=C5C4([C@@H]6OC(C7=CC(OC)=C(OC)C(OC)=C7)=O)C[C@@H](C26C(OC)=O)N3C\\1", "INCHI": "InChI=1S/C32H36N2O8/c1-7-16-15-34-22-13-19(16)32(30(37)41-6)25(34)14-31(20-12-18(35)8-9-21(20)33(2)27(22)31)29(32)42-28(36)17-10-23(38-3)26(40-5)24(11-17)39-4/h7-12,19,22,25,27,29,35H,13-15H2,1-6H3/b16-7-/t19-,22-,25-,27+,29-,31?,32?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474835", "EXTRACTSCAN": "276", "SCANS": "283", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "283", "FORMULA": "C32H36N2O8", "INCHIAUX": "QZYBQHBBKYUFTE-JBLJBMSWSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C@@][Branch1][C][H][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][N][Branch2][Ring1][N][C@@H1][O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=O][C][C@@H1][Branch1][=C][C][Ring2][Ring2][Ring1][Ring2][Ring1][Ring1][C][Branch1][Ring1][O][C][=O][N][Ring2][Ring2][=Branch1][C][-\\Ring2][Ring2][#Branch2]", "SPLASH": "splash10-002b-0900050000-f49a4f73c3fdaba2c29a"}, "peaks": [[108.079903, 0.047461], [109.065544, 0.033421], [122.03627, 0.03187], [124.051849, 0.046677], [139.0755, 0.081444], [151.042496, 0.025405], [152.047165, 0.125383], [160.075882, 0.049157], [166.086273, 0.046861], [167.071289, 0.086007], [174.091309, 0.02634], [188.10643, 0.02585], [195.065414, 1.0], [195.190796, 0.058749], [196.070404, 0.112178], [197.082275, 0.035215], [198.089905, 0.04592], [224.071884, 0.057683], [256.09729, 0.039558], [547.207336, 0.024579], [577.255005, 0.84335], [577.459473, 0.055145], [578.258118, 0.268128]], "ms2_explained_intensity": 0.613}, {"metadata": {"COMPOUND_NAME": "O-trimethoxy-3,4,5-benzoyl-vincamajine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "561.260000", "EXACTMASS": "560.252", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=CC=C5C4([C@@H]6OC(C7=CC(OC)=C(OC)C(OC)=C7)=O)C[C@@H](C26C(OC)=O)N3C\\1", "INCHI": "InChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/b17-7-/t20-,22-,25-,27+,29-,31?,32?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474836", "EXTRACTSCAN": "277", "SCANS": "284", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "284", "FORMULA": "C32H36N2O7", "INCHIAUX": "IFFBQMRDVLQSPU-OKRUTMBXSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C@@][Branch1][C][H][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch2][Ring1][N][C@@H1][O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=O][C][C@@H1][Branch1][=C][C][Ring2][Ring2][C][Ring2][Ring1][Ring1][C][Branch1][Ring1][O][C][=O][N][Ring2][Ring2][Branch1][C][-\\Ring2][Ring2][=Branch2]", "SPLASH": "splash10-0kft-0980000000-e1a2ec4847b0d4198ba3"}, "peaks": [[106.040985, 0.043195], [107.009888, 0.035279], [107.045937, 0.058495], [108.055519, 0.08599], [109.026001, 0.091846], [109.061584, 0.261923], [111.077217, 0.059706], [113.05674, 0.048163], [121.025589, 0.105723], [122.033714, 0.290333], [123.040146, 0.047328], [124.048897, 0.386563], [125.053429, 0.026869], [134.033508, 0.065185], [137.020844, 0.198669], [139.072617, 0.503479], [140.075668, 0.034564], [151.036316, 0.187432], [152.044113, 0.91324], [153.047806, 0.06283], [167.067764, 0.305752], [168.072372, 0.029135], [191.070663, 0.026716], [192.076767, 0.028359], [195.062576, 1.0], [196.06813, 0.106361], [204.077988, 0.040687], [208.073166, 0.0431], [217.08519, 0.054444], [218.086319, 0.052723], [219.069443, 0.045301], [220.072983, 0.261814], [221.077728, 0.056132], [222.084991, 0.028768], [228.077408, 0.073665], [229.084412, 0.066536], [230.091171, 0.027513], [232.074799, 0.141578], [233.08017, 0.230175], [234.085648, 0.114245], [235.081146, 0.067891], [236.07402, 0.036568], [241.084824, 0.025557], [242.092789, 0.036425], [243.079544, 0.046946], [244.094009, 0.047191], [245.081696, 0.12151], [246.088776, 0.279115], [247.093964, 0.175392], [248.099548, 0.10376], [254.089279, 0.063129], [255.096695, 0.024601], [256.079254, 0.03789], [257.081238, 0.540389], [258.086609, 0.22215], [259.088409, 0.169126], [260.101746, 0.223775], [261.103577, 0.085934], [262.113159, 0.041586], [270.088684, 0.233459], [271.095673, 0.132668], [272.103577, 0.273439], [273.101227, 0.24698], [274.106812, 0.160949], [275.111816, 0.048695], [287.112183, 0.057158], [288.111877, 0.024891], [289.130463, 0.123774]], "ms2_explained_intensity": 0.812}, {"metadata": {"COMPOUND_NAME": "O-Acetylperhentidine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "747.410000", "EXACTMASS": "746.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@H]3C4=C(C5=C(N4C)C(C[C@H](C(C)=O)[C@]6([H])C[C@@H]7C8=C(C9=CC=CC=C9N8C)C[C@@H](N7C)C6COC(C)=O)=C(OC)C=C5)C[C@H]2N3C)=O", "INCHI": "InChI=1S/C45H54N4O6/c1-23(50)28(29-16-40-44-31(26-11-9-10-12-37(26)48(44)6)18-39(47(40)5)36(29)22-55-25(3)52)15-33-42(53-8)14-13-27-32-19-38-35-21-54-20-34(24(2)51)30(35)17-41(46(38)4)45(32)49(7)43(27)33/h9-14,20,28-30,35-36,38-41H,15-19,21-22H2,1-8H3/t28-,29+,30+,35-,36?,38-,39-,40-,41-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474837", "EXTRACTSCAN": "278", "SCANS": "276", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "276", "FORMULA": "C45H54N4O6", "INCHIAUX": "WPUSOJQRJFUNOE-YUGOKTSVSA-N", "SELFIES": "[C][C][Branch2][Branch2][Branch2][C][=C][O][C][C@][Branch1][C][H][C@@][Ring1][#Branch1][Branch1][C][H][C][C@@H1][C][=C][Branch2][=Branch1][=Branch2][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][Branch2][Branch1][Ring1][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@][Branch1][C][H][C][C@@H1][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C@@H1][Branch1][Branch1][N][Ring1][=C][C][C][Ring2][Ring1][Ring1][C][O][C][Branch1][C][C][=O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][#Branch1][C][C@H1][Ring2][Ring2][P][N][Ring2][Ring2][=N][C][=O]", "SPLASH": "splash10-004i-0719000000-109ee4c796452da7d2b1"}, "peaks": [[144.08197, 0.034592], [146.096481, 0.02961], [151.075699, 0.045398], [158.095886, 0.02547], [162.091019, 0.040233], [166.085831, 0.10618], [174.091461, 0.027381], [188.106201, 0.170386], [190.085709, 0.07774], [192.101318, 0.605126], [192.11142, 0.093749], [192.133331, 0.026051], [242.136505, 0.026705], [251.154373, 0.084558], [255.145767, 0.029235], [294.14859, 0.035181], [308.162231, 0.026553], [310.143616, 0.025041], [336.16037, 0.051277], [348.157562, 0.075769], [349.190552, 0.027638], [363.166473, 0.026139], [379.201691, 1.0], [379.215912, 0.228426], [379.239868, 0.039796], [687.395386, 0.030771], [747.411194, 0.076254]], "ms2_explained_intensity": 0.9751}, {"metadata": {"COMPOUND_NAME": "O-Acetylvallesamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "383.196000", "EXACTMASS": "382.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@]1([C@@]2([H])CCN(CC3=C1NC4=CC=CC=C34)C/C2=C/C)COC(C)=O)=O", "INCHI": "InChI=1S/C22H26N2O4/c1-4-15-11-24-10-9-18(15)22(21(26)27-3,13-28-14(2)25)20-17(12-24)16-7-5-6-8-19(16)23-20/h4-8,18,23H,9-13H2,1-3H3/b15-4-/t18-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474838", "EXTRACTSCAN": "279", "SCANS": "277", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "277", "FORMULA": "C22H26N2O4", "INCHIAUX": "FFOLRDAPZBOCPV-MNOLJAKZSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][O][C@][Branch2][Ring1][S][C@@][Branch1][C][H][C][C][N][Branch1][P][C][C][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][/C][Ring1][P][=C][/C][C][O][C][Branch1][C][C][=O][=O]", "SPLASH": "splash10-0a4i-0910000000-cfddd138320b3161dbd7"}, "peaks": [[105.069702, 0.037268], [106.065071, 0.167586], [106.072441, 0.02913], [107.072807, 0.05286], [108.080795, 1.0], [108.087891, 0.176245], [108.104828, 0.03878], [110.096176, 0.160772], [110.103279, 0.026687], [115.054077, 0.02925], [117.057014, 0.034898], [118.064865, 0.03762], [120.081047, 0.043221], [122.096703, 0.028777], [127.054138, 0.072274], [128.049332, 0.048413], [128.061829, 0.044886], [129.069885, 0.223949], [129.07782, 0.042864], [130.065002, 0.078137], [132.080353, 0.090791], [142.065063, 0.083831], [143.072815, 0.041852], [144.080826, 0.431976], [144.088699, 0.069342], [154.065186, 0.532022], [154.07312, 0.09084], [155.072754, 0.189508], [155.084473, 0.033019], [156.08075, 0.84428], [156.08934, 0.154068], [156.105026, 0.034631], [158.096924, 0.029462], [160.075531, 0.050165], [167.072906, 0.235247], [167.082535, 0.035476], [168.08046, 0.059346], [170.059967, 0.100733], [170.06781, 0.028545], [172.075684, 0.416689], [172.084198, 0.072654], [180.080872, 0.060616], [181.089081, 0.028214], [182.060287, 0.079801], [182.096558, 0.210412], [182.105331, 0.044518], [186.091476, 0.032993], [192.080978, 0.028161], [193.08873, 0.039684], [194.096207, 0.074007], [204.080048, 0.069768], [205.088898, 0.053399], [206.0961, 0.100173], [208.111679, 0.033419], [214.086594, 0.052302], [217.089783, 0.032232], [218.096451, 0.059538], [219.10437, 0.227696], [220.112167, 0.155424], [220.120773, 0.025088], [222.091568, 0.032006], [222.127319, 0.026448], [230.096573, 0.026885], [231.104111, 0.025034], [232.11171, 0.033098], [233.107056, 0.041264], [234.12735, 0.070073], [235.122986, 0.060525], [247.122589, 0.052337], [248.130798, 0.027546], [249.138474, 0.037483]], "ms2_explained_intensity": 0.961}, {"metadata": {"COMPOUND_NAME": "Ochrolifuanine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "439.286000", "EXACTMASS": "438.278", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@](C[C@@]3([H])NCCC4=C3NC5=C4C=CC=C5)([H])[C@@H](CC)C1)C6=C2C7=C(N6)C=CC=C7", "INCHI": "InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474839", "EXTRACTSCAN": "280", "SCANS": "278", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "278", "FORMULA": "C29H34N4", "INCHIAUX": "BYHWAEAVIGYEBJ-QJTMEEEXSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring2][=Branch2][C][C@@][Branch2][Ring1][Branch2][C][C@@][Branch1][C][H][N][C][C][C][=C][Ring1][#Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][H][C@@H1][Branch1][Ring1][C][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0920000000-9b8837a7d5cc4672bc8a"}, "peaks": [[108.08004, 0.038859], [110.095444, 0.072055], [115.053001, 0.045723], [117.06601, 0.083766], [118.0653, 0.036613], [122.095093, 0.03733], [124.110596, 0.030715], [127.052841, 0.044957], [128.057968, 0.058414], [129.067719, 0.071916], [130.064377, 0.133308], [131.070511, 0.030934], [132.0784, 0.024978], [134.094635, 0.037731], [136.110687, 0.027104], [143.072235, 0.145001], [144.07933, 1.0], [145.082565, 0.169528], [154.064011, 0.045404], [155.070923, 0.047816], [156.078979, 0.12466], [157.084137, 0.03937], [158.094574, 0.163625], [159.096344, 0.035724], [167.071381, 0.058396], [168.078598, 0.098126], [169.080505, 0.044697], [170.094345, 0.117719], [171.094131, 0.041546], [180.079437, 0.059138], [181.083755, 0.038141], [182.091492, 0.066341], [183.092438, 0.028979], [194.093674, 0.046896], [195.097427, 0.027158], [196.106583, 0.029406], [197.106201, 0.026803], [199.121216, 0.028044], [206.09256, 0.045905], [207.097183, 0.057532], [208.107147, 0.053068], [209.109161, 0.033119], [210.123459, 0.031482], [220.104706, 0.026564], [221.107452, 0.07481], [222.117767, 0.035662], [223.121353, 0.03055], [224.14061, 0.028579], [225.138321, 0.030679], [235.121841, 0.049736], [236.140778, 0.143134], [237.14212, 0.052478], [238.153915, 0.027431], [249.136948, 0.047716], [251.152115, 0.042614], [253.168259, 0.075219], [265.167725, 0.072685], [279.183685, 0.071472], [280.187012, 0.024904], [422.257202, 0.108386], [423.259949, 0.058725], [439.284058, 0.032065]], "ms2_explained_intensity": 0.5119}, {"metadata": {"COMPOUND_NAME": "Ochropamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.202000", "EXACTMASS": "366.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1C2CC(C3=C(C[C@]([C@@H]2C(OC)=O)([H])N(C)C\\1)C4=CC=CC=C4N3C)=O", "INCHI": "InChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3/b13-5-/t15?,18-,20?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474840", "EXTRACTSCAN": "281", "SCANS": "279", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "279", "FORMULA": "C22H26N2O3", "INCHIAUX": "MGXLBYVOYDYHHV-VUQLXGDCSA-N", "SELFIES": "[C][/C][=C][C][C][C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][Branch2][C][C@][Branch1][#Branch2][C@@H1][Ring1][Branch2][C][Branch1][Ring1][O][C][=O][Branch1][C][H][N][Branch1][C][C][C][-\\Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][=O]", "SPLASH": "splash10-00kf-0950000000-8faff55ddfb253398c33"}, "peaks": [[103.053665, 0.08654], [105.069099, 0.050088], [106.065056, 0.024663], [107.071518, 0.030091], [108.07972, 0.056718], [110.059898, 0.057355], [110.093895, 0.054068], [115.053871, 0.157403], [116.058456, 0.029427], [117.067169, 0.13187], [118.065193, 0.042667], [119.084915, 0.02997], [120.080521, 0.110528], [122.095474, 0.035764], [123.067795, 0.038793], [127.053436, 0.074557], [128.054886, 0.099703], [129.067215, 0.04064], [130.064804, 0.083613], [131.072464, 0.10207], [132.080658, 0.049261], [136.07515, 0.116055], [138.090988, 0.588656], [142.065506, 0.032691], [143.072723, 0.167727], [144.080292, 1.0], [144.186081, 0.030304], [145.072235, 0.075821], [148.076492, 0.030898], [150.090561, 0.035984], [151.059235, 0.039755], [152.060684, 0.069752], [153.063385, 0.043451], [154.06424, 0.062549], [155.071686, 0.035331], [156.080612, 0.044768], [157.08783, 0.060102], [158.094925, 0.158386], [162.090637, 0.037551], [164.069809, 0.031808], [165.076157, 0.121056], [166.085052, 0.07367], [167.073196, 0.194376], [168.080307, 0.291933], [169.08783, 0.089833], [170.095871, 0.124971], [176.106384, 0.067553], [178.083221, 0.130027], [179.078125, 0.05516], [180.08078, 0.168769], [180.091858, 0.114944], [180.100845, 0.198329], [181.08876, 0.211201], [182.095123, 0.107123], [186.091461, 0.053404], [191.074783, 0.068601], [192.082214, 0.062328], [193.089203, 0.058586], [194.09639, 0.218114], [195.103912, 0.056543], [196.079559, 0.052058], [196.103821, 0.037555], [197.085266, 0.062146], [198.090759, 0.077824], [203.074127, 0.042853], [204.080246, 0.232754], [205.088364, 0.168974], [206.095245, 0.110814], [207.103546, 0.061158], [208.078461, 0.099446], [208.088715, 0.039684], [214.084885, 0.033055], [216.081787, 0.03021], [217.088501, 0.179711], [218.095856, 0.501215], [219.103348, 0.296621], [220.110855, 0.197416], [221.116684, 0.03525], [222.107315, 0.079133], [230.095551, 0.034795], [231.103775, 0.055667], [232.10968, 0.185289], [233.118942, 0.138998], [234.125946, 0.244438], [235.130829, 0.056359], [240.101334, 0.029895], [242.096634, 0.042286], [243.102783, 0.039524], [244.110962, 0.053167], [246.094971, 0.055967], [247.09993, 0.108143], [248.141251, 0.19633], [249.138809, 0.0277], [250.091965, 0.05869], [258.125946, 0.054058], [259.132172, 0.02685], [260.109589, 0.044034], [261.114044, 0.089416], [262.121765, 0.197593], [276.137726, 0.241024], [286.12323, 0.028597], [294.148285, 0.063385], [304.132874, 0.069191], [307.177887, 0.028125], [308.164124, 0.081551], [336.158081, 0.044608]], "ms2_explained_intensity": 0.896}, {"metadata": {"COMPOUND_NAME": "Ochropposinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "359.233000", "EXACTMASS": "358.226", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(C(OC)=C1)=CC2=C1C3=C(N2)[C@@]4(C[C@@H]([C@H](CN4CC3)CC)CCO)[H]", "INCHI": "InChI=1S/C21H30N2O3/c1-4-13-12-23-7-5-15-16-10-19(25-2)20(26-3)11-17(16)22-21(15)18(23)9-14(13)6-8-24/h10-11,13-14,18,22,24H,4-9,12H2,1-3H3/t13-,14-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474841", "EXTRACTSCAN": "282", "SCANS": "280", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "280", "FORMULA": "C21H30N2O3", "INCHIAUX": "CMGYMWAXDJQKLJ-DEYYWGMASA-N", "SELFIES": "[C][O][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=C][=C][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C@@][Branch2][Ring1][Branch1][C][C@@H1][Branch1][=C][C@H1][Branch1][=Branch2][C][N][Ring1][=Branch1][C][C][Ring1][O][C][C][C][C][O][H]", "SPLASH": "splash10-0zfr-0930000000-803a7125af10f8a505ae"}, "peaks": [[103.053146, 0.04656], [105.067245, 0.037441], [110.095169, 0.034319], [115.052879, 0.130673], [116.055588, 0.043986], [117.057297, 0.079347], [118.063316, 0.053618], [130.063416, 0.202657], [131.068893, 0.072417], [132.078506, 0.082874], [133.061417, 0.041829], [142.063629, 0.085163], [143.070892, 0.13599], [144.076965, 0.057256], [146.059097, 0.186224], [147.063385, 0.037895], [156.136536, 0.17217], [158.058456, 0.299249], [159.064865, 0.123567], [160.073898, 0.486046], [161.077927, 0.094938], [168.136551, 0.082923], [171.065994, 0.039498], [172.073151, 0.059037], [173.08168, 0.410376], [174.054443, 0.06859], [174.070145, 0.032001], [174.083206, 0.093006], [188.069016, 0.192966], [189.07608, 0.203178], [190.081665, 0.065439], [202.083908, 0.030282], [204.100372, 1.0], [205.10347, 0.211752], [217.107941, 0.028762], [218.114685, 0.033811]], "ms2_explained_intensity": 0.4382}, {"metadata": {"COMPOUND_NAME": "Olivacine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "247.123000", "EXACTMASS": "246.116", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC1=C(C=CN=C2C)C2=CC3=C1NC4=C3C=CC=C4", "INCHI": "InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474842", "EXTRACTSCAN": "283", "SCANS": "281", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "281", "FORMULA": "C17H14N2", "INCHIAUX": "ZIXGXMMUKPLXBB-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][=Branch1][C][=C][N][=C][C][C][Ring1][Ring1][=C][C][=C][Ring1][O][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0f7k-0290000000-275a6932c6393604f1fd"}, "peaks": [[139.052292, 0.025221], [151.052414, 0.104722], [152.05899, 0.0704], [163.052353, 0.081571], [164.056335, 0.061041], [166.063889, 0.036853], [167.070847, 0.065632], [176.059845, 0.147658], [177.06395, 0.096246], [178.069916, 0.085801], [179.072769, 0.039195], [180.078186, 0.0382], [189.057526, 0.030492], [190.06337, 0.157441], [191.070663, 0.263961], [192.074249, 0.064428], [202.063141, 0.066203], [203.07106, 0.237008], [204.078888, 0.984785], [205.084198, 0.408696], [206.089966, 0.092011], [216.070206, 0.062051], [217.080185, 0.067914], [218.088577, 0.03011], [229.074448, 0.086643], [230.081268, 0.075769], [231.089813, 0.338692], [232.097336, 0.616339], [233.100647, 0.148687], [245.105316, 0.09678], [246.111649, 0.079231], [247.121445, 1.0], [248.124466, 0.284823], [249.12822, 0.02906]], "ms2_explained_intensity": 0.4532}, {"metadata": {"COMPOUND_NAME": "O-monoacetylseredine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "457.240000", "EXACTMASS": "456.226", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@H]1[C@H](CC[C@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=C(OC)C(OC)=C5)OC(C)=O)=O", "INCHI": "InChI=1S/C25H32N2O6/c1-13(28)33-20-6-5-14-12-27-8-7-15-17-10-21(30-2)22(31-3)11-18(17)26-24(15)19(27)9-16(14)23(20)25(29)32-4/h10-11,14,16,19-20,23,26H,5-9,12H2,1-4H3/t14-,16+,19+,20+,23+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474843", "EXTRACTSCAN": "284", "SCANS": "275", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "275", "FORMULA": "C25H32N2O6", "INCHIAUX": "IVYXJTZIJHTTGG-VYMMWHKBSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][#Branch2][C@@H1][C@H1][Branch2][Ring2][#C][C][C][C@][Branch1][C][H][C][N][C][C][C][=C][Branch1][=C][C@][Ring1][=Branch1][Branch1][C][H][C][C@][Ring1][S][Ring1][N][H][N][C][=C][Ring1][#Branch2][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][Branch1][C][C][=O][=O]", "SPLASH": "splash10-0uki-0940000000-087528bf66a4d92fffe4"}, "peaks": [[115.054184, 0.03019], [117.069786, 0.050519], [130.065186, 0.025036], [132.08075, 0.038146], [134.096542, 0.069053], [143.073013, 0.05627], [144.080734, 0.032366], [146.060013, 0.062141], [146.096359, 0.050285], [147.104233, 0.046083], [158.060028, 0.119156], [159.067841, 0.049667], [160.075806, 0.325122], [162.091461, 0.04079], [171.067856, 0.039525], [172.075668, 0.042686], [173.083817, 0.613705], [173.114029, 0.037077], [174.054993, 0.09255], [174.063843, 0.039937], [186.091248, 0.029724], [188.070602, 0.153865], [189.078537, 0.347347], [189.110092, 0.026252], [191.094193, 0.033793], [192.101883, 0.035143], [194.11763, 0.065063], [202.08609, 0.040576], [204.102371, 1.0], [204.135162, 0.063935], [206.117569, 0.121512], [217.10968, 0.031949], [240.1017, 0.026857], [254.117477, 0.027239], [266.138367, 0.03528]], "ms2_explained_intensity": 0.9838}, {"metadata": {"COMPOUND_NAME": "Pachysiphine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]12CC(C(OC)=O)=C3NC4=C([C@@]35CCN([C@@]25[H])C[C@H]6O[C@@H]16)C=CC=C4", "INCHI": "InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19+,20-,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474844", "EXTRACTSCAN": "285", "SCANS": "285", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "285", "FORMULA": "C21H24N2O3", "INCHIAUX": "AUVZFRDLRJQTQF-VYLCYAPGSA-N", "SELFIES": "[C][C][C@][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][N][C][=C][Branch2][Ring1][Branch2][C@@][Ring1][Branch1][C][C][N][Branch1][#Branch1][C@@][Ring1][S][Ring1][Branch1][H][C][C@H1][O][C@@H1][Ring2][Ring1][Branch1][Ring1][Ring1][C][=C][C][=C][Ring1][S]", "SPLASH": "splash10-0a59-0910000000-be0ce8262a430480994b"}, "peaks": [[103.053925, 0.033864], [105.069435, 0.05435], [106.065422, 0.086508], [107.073387, 0.157548], [107.080269, 0.024582], [108.080513, 0.621597], [108.087349, 0.111451], [108.095795, 0.025031], [108.104622, 0.02865], [109.088432, 0.108062], [109.095856, 0.025301], [115.055382, 0.03416], [116.049164, 0.028436], [117.056732, 0.068147], [118.065361, 0.039809], [119.084488, 0.045831], [120.080322, 0.037993], [121.088524, 0.036868], [122.096344, 0.450694], [122.103699, 0.099294], [127.054253, 0.096872], [128.049942, 0.053847], [128.063065, 0.046075], [129.070114, 0.129677], [129.076294, 0.027436], [130.02861, 0.100452], [130.064987, 0.663606], [130.072433, 0.145396], [130.081924, 0.030309], [130.091278, 0.03138], [131.048782, 0.030878], [132.044342, 0.03906], [132.080353, 0.076668], [132.085876, 0.037243], [134.096161, 0.105816], [135.10498, 0.038467], [136.112534, 0.166275], [136.119858, 0.045189], [138.05426, 0.02861], [140.049393, 0.029679], [142.065857, 0.05347], [143.073395, 0.058717], [144.080978, 0.075262], [146.06102, 0.04843], [153.06842, 0.026182], [154.065323, 1.0], [154.073059, 0.194293], [154.08696, 0.042426], [154.094894, 0.043476], [156.044327, 0.386376], [156.080185, 0.429821], [156.08786, 0.068566], [158.059814, 0.705301], [158.080719, 0.030112], [158.089386, 0.031535], [160.075745, 0.074283], [166.065048, 0.148429], [166.074982, 0.026086], [167.072647, 0.240549], [167.081802, 0.066836], [168.081085, 0.17242], [168.090576, 0.026811], [169.087143, 0.030891], [170.05983, 0.067024], [170.094452, 0.032777], [180.080185, 0.181938], [180.090164, 0.031707], [182.059967, 0.301463], [182.095932, 0.032839], [184.038956, 0.090243], [184.075363, 0.427986], [184.084183, 0.08059], [186.055115, 0.174522], [186.065643, 0.037009], [186.091873, 0.095464], [191.072403, 0.031302], [192.080811, 0.092731], [193.088409, 0.069857], [194.058411, 0.038041], [194.061234, 0.030151], [194.096359, 0.149009], [194.108276, 0.031966], [196.075851, 0.02902], [204.081131, 0.066287], [205.087204, 0.037669], [206.096359, 0.050668], [207.10437, 0.047839], [208.074631, 0.078374], [208.110733, 0.035667], [209.107574, 0.067655], [212.070694, 0.046818], [214.085815, 0.099264], [216.063492, 0.033759], [217.09082, 0.06681], [219.091629, 0.028858], [219.103912, 0.027694], [220.076294, 0.028538], [221.109467, 0.026614], [221.118134, 0.035412], [221.122894, 0.029376], [222.092133, 0.033554], [231.102417, 0.028193], [233.107895, 0.025714], [234.092468, 0.02776], [234.127106, 0.039135], [235.136002, 0.02755], [236.144119, 0.043632], [241.095596, 0.081331], [241.106339, 0.029416], [250.120529, 0.03117], [252.102356, 0.136256], [252.112686, 0.047401], [293.165833, 0.029267]], "ms2_explained_intensity": 0.9337}, {"metadata": {"COMPOUND_NAME": "Panarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.175000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]([N+](C/C1=C/C)(C)[C@H]2C3)(C[C@@H]1C2(C([O-])=O)[H])C4=C3C5=C(N4)C=CC=C5", "INCHI": "InChI=1S/C20H22N2O2/c1-3-11-10-22(2)16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18?,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474845", "EXTRACTSCAN": "286", "SCANS": "286", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "286", "FORMULA": "C20H22N2O2", "INCHIAUX": "JCECAVUEIWGKAR-IFQRIBKDSA-N", "SELFIES": "[H][C@][Branch1][=N][N+1][Branch1][Branch1][C][/C][=C][/C][Branch1][C][C][C@H1][C][Branch1][S][C][C@@H1][Ring1][Branch2][C][Ring1][Branch1][Branch1][=Branch1][C][Branch1][C][O-1][=O][H][C][=C][Ring1][#Branch2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-01b9-0900000000-e900c42906fc6f402de3"}, "peaks": [[103.054306, 0.039501], [105.067436, 0.033115], [106.065773, 0.087043], [107.073021, 0.421698], [107.165474, 0.02652], [108.078896, 0.088722], [115.05468, 0.060334], [116.056396, 0.02616], [117.063583, 0.085897], [118.065895, 0.035973], [120.081367, 0.215827], [121.088005, 0.099451], [122.096092, 0.856203], [122.194229, 0.058634], [123.100266, 0.091773], [127.054337, 0.051735], [128.059937, 0.103771], [129.069427, 0.110778], [130.066345, 0.13936], [131.073212, 0.071453], [132.080994, 0.150402], [133.08606, 0.034249], [134.096725, 0.098916], [135.101868, 0.034071], [136.112396, 0.119239], [143.073669, 0.087798], [144.080811, 0.412638], [145.08519, 0.063197], [146.09613, 0.047354], [148.112076, 0.201306], [149.115234, 0.028536], [151.063583, 0.236547], [152.065018, 0.037395], [154.066391, 0.034704], [156.081207, 0.109959], [158.096237, 0.036905], [164.070786, 0.029744], [166.086044, 1.0], [166.200195, 0.064613], [167.074905, 0.036093], [167.088593, 0.125406], [168.081741, 0.048135], [174.091614, 0.032668], [180.08226, 0.041197], [192.081345, 0.024948], [193.089264, 0.027894], [194.096497, 0.034077], [204.081589, 0.053407], [205.087433, 0.030924], [206.0961, 0.04564], [207.102051, 0.02701], [217.089005, 0.040436], [218.095154, 0.040761], [219.100388, 0.024984], [231.100281, 0.028752], [232.107483, 0.02573], [233.110947, 0.025648], [277.169525, 0.024836], [279.186554, 0.033061], [305.166321, 0.116509], [306.169189, 0.033693]], "ms2_explained_intensity": 0.8289}, {"metadata": {"COMPOUND_NAME": "Pandine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.184000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@](O)(C1)[C@H]2N3[C@@H]4[C@H]1[C@H]2C(C(OC)=O)=C([C@@]54CC3)NC6=C5C=CC=C6", "INCHI": "InChI=1S/C21H24N2O3/c1-3-20(25)10-11-14-15(19(24)26-2)16-21(8-9-23(17(11)21)18(14)20)12-6-4-5-7-13(12)22-16/h4-7,11,14,17-18,22,25H,3,8-10H2,1-2H3/t11-,14+,17-,18+,20-,21-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474846", "EXTRACTSCAN": "287", "SCANS": "287", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "287", "FORMULA": "C21H24N2O3", "INCHIAUX": "SLUFFIKFMLYKDM-IVRGDMEISA-N", "SELFIES": "[C][C][C@@][Branch1][C][O][Branch1][C][C][C@H1][N][C@@H1][C@H1][Ring1][Branch1][C@H1][Ring1][Branch1][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Branch1][Branch2][C@][Ring1][#Branch2][C][C][Ring1][=N][N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-00di-0957000000-5d157c762b8914dd3573"}, "peaks": [[115.04348, 0.054546], [127.042313, 0.026877], [128.044357, 0.035233], [129.056503, 0.037066], [130.053574, 0.055482], [142.051727, 0.027279], [143.059128, 0.026271], [144.066971, 0.057236], [154.050812, 0.071323], [155.05603, 0.03068], [156.065338, 0.052332], [157.071228, 0.026778], [166.050491, 0.03808], [167.0569, 0.080835], [168.059875, 0.066501], [169.061081, 0.060214], [171.075302, 0.032778], [178.050323, 0.027971], [179.056442, 0.026466], [180.063919, 0.128614], [181.066132, 0.090338], [182.069962, 0.093359], [183.074554, 0.218238], [184.076675, 0.047667], [191.055511, 0.02991], [192.062073, 0.044659], [193.068939, 0.05727], [194.077454, 0.100878], [195.078674, 0.037633], [204.061737, 0.078279], [205.065628, 0.052179], [206.070953, 0.079217], [207.076172, 0.049041], [208.082382, 0.033023], [211.067276, 0.061803], [217.067856, 0.079184], [218.072922, 0.091535], [219.075897, 0.070329], [220.079269, 0.045177], [221.086502, 0.065699], [222.090332, 0.025659], [231.075806, 0.042669], [232.084656, 0.044186], [233.088272, 0.025439], [245.084793, 0.066417], [246.093323, 0.041117], [249.083252, 0.026249], [259.097412, 0.030096], [264.112885, 0.032527], [321.130341, 1.0], [321.286377, 0.058936], [322.133392, 0.323962], [323.136414, 0.043681]], "ms2_explained_intensity": 0.4925}, {"metadata": {"COMPOUND_NAME": "Paucidactine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "471.176000", "EXACTMASS": "470.169", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34[C@H]5OC([C@@]6(C[C@]7(CC[C@]146)CCCN(C5=O)[C@]37[H])O)=O)C=CC(OC)=C2OC)=O", "INCHI": "InChI=1S/C24H26N2O8/c1-31-13-6-5-12-14(15(13)32-2)26(20(29)33-3)23-9-8-21-7-4-10-25-17(27)16(24(12,23)18(21)25)34-19(28)22(23,30)11-21/h5-6,16,18,30H,4,7-11H2,1-3H3/t16-,18-,21+,22+,23+,24-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474847", "EXTRACTSCAN": "288", "SCANS": "288", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "288", "FORMULA": "C24H26N2O8", "INCHIAUX": "KVCMSSAYBDEFDL-FGXAQCGJSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][=C][N][C][=C][Branch2][Ring2][O][C@@][C@H1][O][C][Branch2][Ring2][Ring1][C@@][Branch2][Ring1][=C][C][C@][Branch1][#Branch2][C][C][C@][Ring1][=N][Ring1][#Branch2][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][Ring1][=C][=O][C@][Ring1][P][Ring1][O][H][O][=O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C][=O]", "SPLASH": "splash10-006x-0295000000-0373a254978c624f28e0"}, "peaks": [[105.069794, 0.156304], [110.059921, 0.094215], [120.080559, 0.328889], [120.08815, 0.076553], [121.052521, 0.101777], [123.080727, 0.134627], [146.096329, 0.158468], [148.076233, 0.078307], [149.047501, 0.109602], [160.112534, 0.083744], [172.075775, 0.363644], [174.090485, 0.095625], [186.090805, 0.084599], [188.069855, 0.116028], [188.106735, 0.183383], [190.085373, 0.080491], [192.065231, 1.0], [192.07431, 0.213943], [202.051239, 0.11518], [211.063141, 0.102806], [214.086136, 0.099701], [216.102264, 0.101059], [218.081161, 0.193652], [223.062042, 0.126914], [224.070908, 0.100235], [225.078339, 0.126204], [237.101562, 0.100486], [238.073517, 0.200075], [238.084381, 0.145881], [239.056015, 0.088015], [239.094406, 0.083262], [240.101288, 0.11174], [244.061264, 0.166215], [248.071289, 0.078745], [249.078156, 0.117701], [249.102905, 0.080083], [250.08577, 0.215208], [251.080368, 0.076414], [251.094055, 0.116287], [251.117645, 0.140048], [252.064926, 0.114613], [252.090454, 0.127004], [252.101654, 0.155333], [252.125397, 0.20166], [253.096985, 0.12467], [254.081604, 0.110651], [254.11673, 0.129561], [255.088684, 0.093364], [255.1129, 0.175723], [256.060547, 0.339], [256.071289, 0.089673], [256.096558, 0.295299], [262.086823, 0.122292], [262.109039, 0.081764], [263.081604, 0.088673], [263.093231, 0.111529], [263.117889, 0.109038], [264.102295, 0.084742], [265.096985, 0.154297], [266.067902, 0.164952], [266.080017, 0.128159], [266.105469, 0.115481], [266.116547, 0.087267], [266.141388, 0.103594], [267.088379, 0.092709], [267.113464, 0.226045], [268.096344, 0.211991], [268.121094, 0.096534], [268.133423, 0.084635], [269.104919, 0.092037], [269.127319, 0.085702], [270.111847, 0.164527], [273.086792, 0.078787], [276.101044, 0.108798], [277.133667, 0.100031], [278.080383, 0.112571], [278.115784, 0.106431], [278.141785, 0.130864], [279.113129, 0.150279], [279.124725, 0.075568], [280.095886, 0.179207], [280.13385, 0.10154], [281.090973, 0.136193], [281.104584, 0.12803], [281.128387, 0.653375], [281.141663, 0.092027], [282.075867, 0.295503], [282.098846, 0.119903], [282.112122, 0.250373], [283.107269, 0.147787], [283.143524, 0.222211], [288.12558, 0.082277], [289.133575, 0.077578], [290.103577, 0.100152], [290.119202, 0.082709], [291.08786, 0.090651], [291.113007, 0.190919], [291.125092, 0.102702], [292.084473, 0.090461], [292.096771, 0.119335], [292.133057, 0.075836], [293.091614, 0.458854], [293.103699, 0.105173], [293.129364, 0.351097], [293.138397, 0.077083], [294.112305, 0.120342], [295.108276, 0.087557], [295.144043, 0.353167], [296.091919, 0.208878], [297.122864, 0.162128], [297.159424, 0.086918], [303.09549, 0.096302], [303.112732, 0.125574], [304.096771, 0.084301], [304.1185, 0.126583], [304.131927, 0.089159], [305.092804, 0.090909], [305.104126, 0.080339], [305.12851, 0.2496], [306.098969, 0.08989], [306.11203, 0.082546], [306.136749, 0.123312], [307.108307, 0.129538], [307.144623, 0.159967], [308.090698, 0.090595], [308.114868, 0.078528], [308.126923, 0.145168], [309.124115, 0.352076], [309.135559, 0.094858], [309.159943, 0.108316], [311.103363, 0.235391], [311.140198, 0.079086], [311.174591, 0.136917], [316.121307, 0.088186], [317.128571, 0.107941], [319.107788, 0.228846], [319.119141, 0.09943], [319.145325, 0.100676], [320.126923, 0.119331], [321.085297, 0.0872], [321.123047, 0.448635], [321.160034, 0.141356], [323.138458, 0.509029], [323.151947, 0.090023], [324.085754, 0.090358], [325.118622, 0.164263], [325.154205, 0.084736], [331.107727, 0.092493], [333.123352, 0.255551], [334.130493, 0.141394], [335.102203, 0.08015], [335.13858, 0.148327], [337.117493, 0.292464], [337.153961, 0.230187], [337.16507, 0.079691], [339.170288, 0.247242], [349.118073, 0.118832], [349.154266, 0.150295], [350.125702, 0.124325], [351.134399, 0.334967], [361.117767, 0.098691], [365.111145, 0.077382], [365.149231, 0.1712], [367.165558, 0.151999], [379.132416, 0.077389], [393.144928, 0.140647], [395.159607, 0.119253]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Paucidactine D", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.155000", "EXACTMASS": "336.147", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1O[C@@H]2[C@]34C(C=CC=C5)=C5N[C@@]36CC[C@]7(CCCN(C2=O)[C@]47[H])C[C@@H]16", "INCHI": "InChI=1S/C20H20N2O3/c23-15-14-20-11-4-1-2-5-13(11)21-19(20)8-7-18(10-12(19)16(24)25-14)6-3-9-22(15)17(18)20/h1-2,4-5,12,14,17,21H,3,6-10H2/t12-,14-,17-,18+,19+,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474848", "EXTRACTSCAN": "289", "SCANS": "289", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "289", "FORMULA": "C20H20N2O3", "INCHIAUX": "RXSVOULOBWUVFQ-ZQWMEVDHSA-N", "SELFIES": "[O][=C][O][C@@H1][C@][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][C@@][Ring1][=Branch2][C][C][C@][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch1][C][Ring2][Ring1][C][=O][C@][Ring2][Ring1][Ring1][Ring1][Branch2][H][C][C@@H1][Ring2][Ring1][=Branch2][Ring1][=C]", "SPLASH": "splash10-0pb9-0490000000-17018a8151369b267d2a"}, "peaks": [[106.065475, 0.080894], [110.096313, 0.047057], [112.075821, 0.068242], [117.069572, 0.027353], [120.080856, 0.050661], [122.09594, 0.056571], [124.076401, 0.031442], [128.05014, 0.036668], [130.065567, 0.20257], [130.0737, 0.03294], [134.096893, 0.029298], [142.065903, 0.025339], [143.074203, 0.039609], [144.081116, 0.127611], [148.077072, 0.028727], [148.112213, 0.029961], [150.091278, 0.029729], [154.064789, 0.041102], [156.081055, 0.140048], [156.089691, 0.028958], [166.065872, 0.049428], [167.073303, 0.188009], [167.080704, 0.049567], [168.081131, 0.248435], [169.089325, 0.047398], [170.096909, 0.898062], [170.105392, 0.190624], [170.118073, 0.052583], [170.126892, 0.043286], [172.076675, 0.02556], [179.073318, 0.042885], [180.081284, 0.465477], [180.089951, 0.09345], [181.088715, 0.114024], [182.096863, 0.214013], [182.105835, 0.048255], [184.075775, 0.035618], [192.080719, 0.063343], [193.089233, 0.132833], [193.09761, 0.035532], [194.084091, 0.058493], [194.096878, 0.342879], [194.106857, 0.05681], [195.091782, 0.156112], [196.076019, 0.027958], [196.111801, 0.033241], [204.080917, 0.080837], [205.089432, 0.042154], [206.08371, 0.039912], [206.096649, 0.406215], [206.106934, 0.068216], [207.091415, 0.128746], [207.104614, 0.167072], [207.114105, 0.033676], [208.099335, 0.07741], [208.112518, 1.0], [208.121429, 0.20357], [208.135391, 0.059047], [208.146118, 0.051572], [209.107697, 0.407191], [209.119675, 0.25181], [209.129623, 0.049984], [209.140991, 0.030848], [210.12793, 0.069973], [211.086334, 0.029855], [213.078598, 0.031833], [214.087021, 0.045481], [217.089478, 0.029393], [218.09639, 0.099438], [218.106613, 0.025758], [219.093704, 0.056146], [219.104294, 0.059783], [220.101089, 0.026525], [220.112228, 0.246824], [220.121872, 0.053288], [221.107132, 0.111992], [221.119354, 0.048977], [222.114868, 0.06217], [222.128021, 0.065622], [223.123505, 0.101004], [225.077698, 0.026781], [225.103043, 0.040913], [226.086441, 0.035936], [232.112778, 0.048552], [233.107758, 0.05299], [233.119583, 0.064624], [234.091934, 0.043996], [234.115967, 0.030666], [234.130371, 0.02694], [235.086975, 0.068461], [235.098083, 0.024972], [235.123505, 0.47447], [235.133179, 0.087745], [236.094452, 0.045446], [236.107391, 0.057657], [236.143967, 0.04614], [237.13913, 0.428067], [245.108475, 0.033569], [246.127762, 0.052191], [247.123657, 0.113286], [247.130707, 0.02511], [248.130997, 0.053208], [248.143982, 0.064703], [249.139526, 0.065779], [250.086594, 0.062073], [250.110748, 0.02838], [251.095932, 0.026233], [251.15416, 0.063629], [252.102295, 0.808578], [252.11235, 0.159752], [252.128098, 0.036579], [252.139587, 0.039336], [253.109879, 0.185735], [253.120697, 0.043053], [254.118225, 0.473598], [254.129974, 0.096737], [254.143143, 0.024988], [261.103088, 0.047153], [263.118469, 0.140131], [263.128357, 0.026985], [263.154266, 0.052642], [265.132202, 0.038713], [265.170319, 0.062206], [275.119781, 0.025734], [275.15274, 0.02811], [281.128784, 0.071854], [281.16507, 0.070699], [291.149933, 0.027015], [293.165985, 0.031343], [309.158539, 0.042459]], "ms2_explained_intensity": 0.9907}, {"metadata": {"COMPOUND_NAME": "Paucidactine E", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.175000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1[C@]2([H])[C@@]34NC5=CC=CC=C5[C@]36[C@]7([H])[C@@](CCCN7C[C@@H]6O1)(C2)CC4", "INCHI": "InChI=1S/C20H22N2O2/c23-16-13-10-18-6-3-9-22-11-15(24-16)20(17(18)22)12-4-1-2-5-14(12)21-19(13,20)8-7-18/h1-2,4-5,13,15,17,21H,3,6-11H2/t13-,15+,17+,18-,19-,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474849", "EXTRACTSCAN": "290", "SCANS": "290", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "290", "FORMULA": "C20H22N2O2", "INCHIAUX": "ZTEFAHDCOLVJDL-ZNJDGQGJSA-N", "SELFIES": "[O][=C][C@][Branch1][C][H][C@@][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C@][Branch1][C][H][C@@][Branch1][#C][C][C][C][N][Ring1][#Branch1][C][C@@H1][Ring1][#Branch2][O][Ring2][Ring1][=Branch1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-05aj-0940000000-eac02990c0a4f8e9d9d7"}, "peaks": [[105.069344, 0.068667], [106.064812, 0.108047], [108.080635, 0.133959], [109.088371, 0.052834], [110.096268, 0.558368], [110.103561, 0.088853], [115.054123, 0.070749], [117.057076, 0.050705], [117.069527, 0.049091], [118.065239, 0.066775], [120.080612, 0.247165], [120.087494, 0.034881], [121.088875, 0.029655], [122.059929, 0.024645], [122.096176, 0.401715], [122.103844, 0.063574], [124.075943, 0.031933], [127.053452, 0.037897], [128.062073, 0.05637], [129.069916, 0.282326], [129.077469, 0.045389], [130.065094, 0.514898], [130.072586, 0.082337], [131.072876, 0.034514], [132.080688, 0.056941], [133.088516, 0.024906], [134.096558, 0.130683], [136.075302, 0.024566], [136.112335, 0.05792], [141.07016, 0.035648], [142.065338, 0.10438], [143.072754, 0.117493], [143.082779, 0.029942], [144.080811, 0.47539], [144.088791, 0.073839], [146.095993, 0.043866], [148.075516, 0.050914], [150.091492, 0.127505], [153.069397, 0.027422], [154.064774, 0.151494], [154.073975, 0.027755], [155.06015, 0.033673], [155.072708, 0.097117], [156.080811, 0.755436], [156.089188, 0.118148], [156.105896, 0.032618], [157.088776, 0.043014], [158.096405, 0.173154], [158.105042, 0.030996], [166.06546, 0.024879], [167.072922, 0.328228], [167.082245, 0.063148], [168.080856, 0.559887], [168.089203, 0.096688], [168.101303, 0.050928], [168.110001, 0.028011], [169.07608, 0.030877], [169.088867, 0.098292], [170.060135, 0.04582], [170.096207, 0.310542], [170.103943, 0.0552], [172.075775, 0.026235], [179.085129, 0.025675], [180.080872, 0.726552], [180.089905, 0.146736], [180.10704, 0.033557], [181.076218, 0.030228], [181.088745, 0.152893], [181.097824, 0.032921], [182.083862, 0.07815], [182.096512, 0.395349], [182.105362, 0.080658], [183.090271, 0.026071], [183.104111, 0.057322], [184.112076, 0.088049], [186.091034, 0.042452], [191.072464, 0.048898], [192.081375, 0.077256], [193.088669, 0.170987], [193.100433, 0.030545], [194.096359, 0.28391], [194.105881, 0.052099], [195.092041, 0.223776], [195.103622, 0.092145], [196.075882, 0.047614], [196.099014, 0.084116], [196.111877, 0.201004], [196.11972, 0.04413], [197.107407, 1.0], [197.116547, 0.183533], [197.135529, 0.04543], [204.080612, 0.136461], [204.090317, 0.028548], [205.088638, 0.151231], [205.096375, 0.034397], [206.096436, 0.241297], [206.105743, 0.055408], [207.091949, 0.039469], [207.104309, 0.096845], [208.099289, 0.057981], [208.111786, 0.430934], [208.121414, 0.078004], [209.107208, 0.212313], [209.117645, 0.053809], [210.114914, 0.08716], [210.127335, 0.089311], [217.088654, 0.061252], [218.096359, 0.13348], [219.103912, 0.168209], [219.113663, 0.030016], [220.112167, 0.233025], [220.122681, 0.047313], [221.107254, 0.106055], [221.118942, 0.048233], [222.115051, 0.09776], [222.127319, 0.152507], [222.137222, 0.027447], [223.123047, 0.585293], [223.132111, 0.122221], [223.157532, 0.031156], [224.130875, 0.311475], [224.140762, 0.084512], [225.138565, 0.479551], [225.148514, 0.100349], [232.11203, 0.063804], [233.107239, 0.025283], [234.128082, 0.220617], [234.137802, 0.040977], [235.123199, 0.193302], [235.13446, 0.037938], [236.106689, 0.034543], [236.130737, 0.133053], [236.142654, 0.061869], [237.138489, 0.030186], [246.128021, 0.027538], [247.122192, 0.043343], [248.14415, 0.034311], [249.138184, 0.106156], [250.158676, 0.026222], [251.118011, 0.03429], [251.154068, 0.246787], [251.162369, 0.059712], [263.15387, 0.046816], [277.169189, 0.030363], [279.14856, 0.044467], [279.186981, 0.034608], [280.13382, 0.051485], [305.163147, 0.044217], [323.175201, 0.586844], [323.187225, 0.114643], [323.215576, 0.032496]], "ms2_explained_intensity": 0.9134}, {"metadata": {"COMPOUND_NAME": "Paucidactinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "441.166000", "EXACTMASS": "440.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]1([C@@]2([C@@H]3C4)C(C=CC5=C6OCO5)=C6N(C(OC)=O)[C@@]27CC8)N4CCC[C@@]18C[C@@]7(O)OC3=O", "INCHI": "InChI=1S/C23H24N2O7/c1-29-19(27)25-15-12(3-4-14-16(15)31-11-30-14)23-13-9-24-8-2-5-20(18(23)24)6-7-21(23,25)22(28,10-20)32-17(13)26/h3-4,13,18,28H,2,5-11H2,1H3/t13-,18+,20-,21-,22-,23+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474850", "EXTRACTSCAN": "291", "SCANS": "291", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "291", "FORMULA": "C23H24N2O7", "INCHIAUX": "ODZZMZFWEHWQBP-CEHOVHHBSA-N", "SELFIES": "[H][C@][Branch2][Ring2][Ring2][C@@][Branch1][Ring1][C@@H1][C][C][Branch1][#Branch2][C][=C][C][=C][O][C][O][Ring1][Branch1][=C][Ring1][Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Ring2][Ring1][C][C][C][N][Ring2][Ring1][Ring1][C][C][C][C@@][Ring2][Ring1][#Branch2][Ring1][=Branch1][C][C@@][Ring1][#Branch2][Branch1][C][O][O][C][Ring2][Ring1][=N][=O]", "SPLASH": "splash10-0fl0-0191000000-be32da1082338a388871"}, "peaks": [[100.074921, 0.03596], [106.066368, 0.03891], [108.083176, 0.037864], [110.095436, 0.067453], [122.095558, 0.048149], [123.078751, 0.040225], [136.07605, 0.045474], [160.075958, 0.035918], [165.069016, 0.043309], [167.072617, 0.04066], [170.060852, 0.030941], [179.084732, 0.032272], [180.079758, 0.078058], [180.084702, 0.038126], [184.062851, 0.040873], [188.070663, 0.033165], [192.080856, 0.25447], [192.090591, 0.0461], [194.096863, 0.143685], [195.068558, 0.03937], [196.074707, 0.06582], [198.055664, 0.031379], [200.070587, 0.065849], [202.049835, 0.044431], [204.080994, 0.058809], [205.087814, 0.036717], [206.095917, 0.111822], [208.075134, 0.056337], [208.109192, 0.06396], [208.112732, 0.096745], [210.091782, 0.06253], [211.099915, 0.03189], [214.086609, 0.031812], [216.064911, 0.058174], [220.075989, 0.659742], [220.097473, 0.034497], [220.110458, 0.041815], [221.106689, 0.033377], [222.091782, 0.482089], [222.101852, 0.068985], [222.115768, 0.056877], [223.061539, 0.057824], [224.070587, 0.203781], [224.108551, 0.048335], [232.059296, 0.03605], [234.114487, 0.032334], [236.073746, 0.031631], [236.106583, 0.10599], [236.113815, 0.044769], [237.103668, 0.109385], [237.114151, 0.034454], [238.085663, 0.344648], [241.057953, 0.037727], [241.063797, 0.033421], [242.081116, 0.034032], [246.075226, 0.03887], [248.068451, 0.051144], [248.072403, 0.043263], [250.08609, 1.0], [250.111359, 0.057665], [250.120804, 0.062164], [251.095108, 0.067112], [252.101166, 0.080304], [253.093185, 0.042853], [254.080307, 0.250724], [254.090103, 0.04364], [258.090912, 0.039887], [261.100403, 0.052473], [262.084412, 0.05069], [263.08139, 0.033178], [264.067474, 0.034822], [265.096497, 0.103991], [267.075531, 0.03059], [267.113647, 0.03716], [269.126465, 0.03856], [270.064484, 0.037647], [274.085114, 0.031612], [277.093933, 0.031006], [277.100525, 0.037147], [277.136139, 0.030298], [278.079834, 0.035363], [279.112671, 0.042231], [280.095947, 0.209272], [280.103485, 0.067388], [280.110596, 0.046584], [280.131653, 0.032225], [281.091736, 0.163734], [281.103333, 0.051228], [282.076416, 0.471038], [282.085297, 0.09002], [282.111176, 0.049164], [284.091278, 0.03212], [291.111053, 0.038166], [292.094849, 0.035161], [293.095154, 0.059638], [293.129486, 0.043086], [293.137146, 0.03852], [294.101227, 0.066847], [296.091766, 0.030558], [305.130096, 0.045984], [306.11145, 0.03452], [307.144989, 0.030427], [309.156769, 0.034907], [310.106384, 0.128432], [310.117004, 0.031383], [311.140289, 0.030493], [313.083374, 0.056349], [317.126831, 0.068219], [318.132721, 0.031314], [319.144806, 0.040434], [326.120148, 0.035517], [326.129395, 0.038574], [327.13504, 0.152376], [327.144379, 0.036851], [335.137268, 0.133882], [335.142944, 0.062683], [337.118561, 0.074581], [337.15387, 0.043851], [341.10968, 0.040758], [341.117432, 0.033553], [363.134277, 0.053831], [365.149078, 0.049022], [369.142212, 0.042761], [395.161713, 0.06099], [441.165619, 0.089337]], "ms2_explained_intensity": 0.9618}, {"metadata": {"COMPOUND_NAME": "Pauridianthinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "316.108000", "EXACTMASS": "315.101", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(C1)C2=CN=CC=C2C1(O)C3=NC=CC4=C3NC5=C4C=CC=C5", "INCHI": "InChI=1S/C19H13N3O2/c23-16-9-19(24,14-6-7-20-10-13(14)16)18-17-12(5-8-21-18)11-3-1-2-4-15(11)22-17/h1-8,10,22,24H,9H2", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474851", "EXTRACTSCAN": "292", "SCANS": "292", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "292", "FORMULA": "C19H13N3O2", "INCHIAUX": "DVZQCYRQASRYPN-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch1][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-014l-0190000000-53a1f22d4fa22dcafd24"}, "peaks": [[102.042244, 0.036022], [115.063049, 0.374501], [115.070435, 0.045251], [140.058563, 0.174932], [142.074493, 0.026033], [167.069763, 0.254286], [167.07869, 0.039657], [189.079498, 0.032263], [214.074799, 0.066946], [215.082504, 0.047328], [216.090073, 0.062018], [217.085419, 0.02839], [218.093201, 0.04866], [229.0858, 0.043483], [230.09346, 0.033583], [241.085495, 0.085307], [242.093536, 0.663382], [242.103729, 0.076216], [242.125671, 0.025392], [243.101379, 0.543047], [243.111893, 0.068736], [253.08551, 0.030853], [255.088913, 0.045786], [267.088745, 0.050123], [268.096405, 0.489709], [268.10672, 0.065912], [269.10434, 1.0], [269.115234, 0.108584], [269.141907, 0.046446], [270.112152, 0.827037], [270.123108, 0.095828], [270.146179, 0.038218], [271.096161, 0.058127], [280.096558, 0.085675], [281.103821, 0.074197], [296.090912, 0.099459], [297.09903, 0.069753], [298.106995, 0.254645], [298.118134, 0.043048]], "ms2_explained_intensity": 0.4198}, {"metadata": {"COMPOUND_NAME": "Pauridianthoside", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.182000", "EXACTMASS": "540.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=C[C@@H]1[C@H](C(C2=NC=CC3=C2NC4=C3C=CC=C4)=O)C(C(OC)=O)=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O", "INCHI": "InChI=1S/C27H28N2O10/c1-3-12-18(22(32)20-19-14(8-9-28-20)13-6-4-5-7-16(13)29-19)15(25(35)36-2)11-37-26(12)39-27-24(34)23(33)21(31)17(10-30)38-27/h3-9,11-12,17-18,21,23-24,26-27,29-31,33-34H,1,10H2,2H3/t12-,17-,18+,21-,23+,24-,26+,27+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474852", "EXTRACTSCAN": "293", "SCANS": "293", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "293", "FORMULA": "C27H28N2O10", "INCHIAUX": "AJDXZVKKPZRUNN-XWCSSPLHSA-N", "SELFIES": "[C][=C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][=O][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][C@H1][Ring2][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]", "SPLASH": "splash10-0g6u-0293000000-aab599833174126d1fdc"}, "peaks": [[109.028297, 0.058713], [127.039017, 0.03908], [140.049515, 0.049407], [167.060379, 1.0], [167.068802, 0.106437], [167.090195, 0.03986], [168.068115, 0.233049], [168.076584, 0.034857], [169.075958, 0.082674], [193.075882, 0.068169], [194.083679, 0.167161], [194.09288, 0.028813], [195.055023, 0.112646], [197.070877, 0.052199], [206.083481, 0.035521], [219.091629, 0.031376], [221.070862, 0.740063], [221.080429, 0.072357], [221.103729, 0.02997], [230.083496, 0.029114], [234.07872, 0.032239], [235.086472, 0.026908], [243.091583, 0.070346], [244.099335, 0.057948], [245.107071, 0.175544], [247.08667, 0.040638], [247.122925, 0.03673], [248.094513, 0.053792], [249.065811, 0.550782], [249.07634, 0.074895], [249.101532, 0.048422], [250.073608, 0.577207], [250.084396, 0.071523], [255.091309, 0.049635], [256.099304, 0.066866], [257.107086, 0.057292], [258.078522, 0.116087], [262.110168, 0.032243], [263.081238, 0.071948], [263.117615, 0.131142], [271.086212, 0.071578], [272.094086, 0.109002], [273.102264, 0.813976], [273.113159, 0.088307], [273.136871, 0.038335], [275.081268, 0.214316], [275.117615, 0.048813], [277.060638, 0.394284], [277.096832, 0.029145], [278.068512, 0.69634], [278.079681, 0.093033], [278.103455, 0.032879], [284.094116, 0.031098], [285.101837, 0.038486], [286.073639, 0.084083], [289.097015, 0.029209], [290.104736, 0.040948], [291.112793, 0.85289], [291.123749, 0.090533], [291.148224, 0.03962], [292.084229, 0.027016], [293.091949, 0.108368], [299.08078, 0.054055], [300.089294, 0.117515], [301.097229, 0.90942], [301.108704, 0.112044], [301.133026, 0.041049], [303.076294, 0.032671], [311.081604, 0.033971], [317.091522, 0.045646], [318.099884, 0.026586], [319.107727, 0.522707], [319.119415, 0.06578], [327.076111, 0.032214], [329.092041, 0.601942], [329.103546, 0.086199], [329.129578, 0.025995], [333.123596, 0.039661], [347.102203, 0.033726], [361.117798, 0.034126]], "ms2_explained_intensity": 0.9967}, {"metadata": {"COMPOUND_NAME": "Perhentidine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "705.401000", "EXACTMASS": "704.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@H]3C4=C(C5=C(N4C)C(C[C@H](C(C)=O)[C@]6([H])C[C@@H]7C8=C(C9=CC=CC=C9N8C)C[C@@H](N7C)C6CO)=C(OC)C=C5)C[C@H]2N3C)=O", "INCHI": "InChI=1S/C43H52N4O5/c1-22(49)26(27-15-38-42-29(17-36(44(38)3)32(27)19-48)24-10-8-9-11-35(24)46(42)5)14-31-40(51-7)13-12-25-30-18-37-34-21-52-20-33(23(2)50)28(34)16-39(45(37)4)43(30)47(6)41(25)31/h8-13,20,26-28,32,34,36-39,48H,14-19,21H2,1-7H3/t26-,27+,28+,32?,34-,36-,37-,38-,39-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474853", "EXTRACTSCAN": "294", "SCANS": "294", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "294", "FORMULA": "C43H52N4O5", "INCHIAUX": "PWHZHCVKDMDPAP-NKPUFFNMSA-N", "SELFIES": "[C][C][Branch2][Branch2][Ring1][C][=C][O][C][C@][Branch1][C][H][C@@][Ring1][#Branch1][Branch1][C][H][C][C@@H1][C][=C][Branch2][=Branch1][Ring2][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][Branch2][Ring2][=C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@][Branch1][C][H][C][C@@H1][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C@@H1][Branch1][Branch1][N][Ring1][=C][C][C][Ring2][Ring1][Ring1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][Ring2][C][C@H1][Ring2][Ring2][=C][N][Ring2][Ring2][#Branch2][C][=O]", "SPLASH": "splash10-004l-0509000000-21eaccf2f2135e4f3d9a"}, "peaks": [[174.091293, 0.048898], [188.106705, 0.163777], [190.086182, 0.03745], [192.101944, 0.574762], [192.111526, 0.125807], [214.123154, 0.035213], [255.149597, 0.076005], [280.134766, 0.025531], [293.162384, 0.025216], [310.142731, 0.04376], [336.159332, 0.10586], [348.159332, 0.036452], [361.19046, 0.025239], [379.201416, 1.0], [379.214935, 0.237332], [379.233612, 0.06597], [379.242523, 0.046731], [379.249298, 0.040429]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Perhentidine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "705.399000", "EXACTMASS": "704.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@H]3C4=C(C5=C(N4C)C(C[C@@H](C(C)=O)[C@]6([H])C[C@@H]7C8=C(C9=CC=CC=C9N8C)C[C@@H](N7C)C6CO)=C(OC)C=C5)C[C@H]2N3C)=O", "INCHI": "InChI=1S/C43H52N4O5/c1-22(49)26(27-15-38-42-29(17-36(44(38)3)32(27)19-48)24-10-8-9-11-35(24)46(42)5)14-31-40(51-7)13-12-25-30-18-37-34-21-52-20-33(23(2)50)28(34)16-39(45(37)4)43(30)47(6)41(25)31/h8-13,20,26-28,32,34,36-39,48H,14-19,21H2,1-7H3/t26-,27-,28-,32?,34+,36+,37+,38+,39+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474854", "EXTRACTSCAN": "295", "SCANS": "295", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "295", "FORMULA": "C43H52N4O5", "INCHIAUX": "PWHZHCVKDMDPAP-ADQHWVMMSA-N", "SELFIES": "[C][C][Branch2][Branch2][Ring1][C][=C][O][C][C@][Branch1][C][H][C@@][Ring1][#Branch1][Branch1][C][H][C][C@@H1][C][=C][Branch2][=Branch1][Ring2][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][Branch2][Ring2][=C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@][Branch1][C][H][C][C@@H1][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C@@H1][Branch1][Branch1][N][Ring1][=C][C][C][Ring2][Ring1][Ring1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][Ring2][C][C@H1][Ring2][Ring2][=C][N][Ring2][Ring2][#Branch2][C][=O]", "SPLASH": "splash10-004l-0719000000-7433f8a434b2f09455e0"}, "peaks": [[123.043747, 0.02476], [124.075905, 0.076246], [164.106583, 0.036482], [174.091278, 0.025902], [188.106979, 0.202316], [190.085831, 0.063327], [192.101837, 0.685615], [192.110367, 0.146713], [192.123032, 0.031237], [192.133423, 0.030283], [214.121628, 0.04034], [224.107483, 0.032297], [238.123657, 0.024941], [251.154587, 0.027198], [255.149078, 0.047458], [280.132477, 0.024657], [310.141998, 0.050794], [336.15921, 0.102769], [336.171112, 0.028304], [348.163177, 0.035526], [361.190063, 0.030629], [379.201508, 1.0], [379.214203, 0.219119], [379.246002, 0.050682]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Perhentinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "705.399000", "EXACTMASS": "704.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]([C@]1([H])C[C@@H]2C3=C(C4=CC=CC=C4N3C)C[C@@H](N2C)[C@@H]1CO)CC5=CC(C6=C7[C@H]8C[C@@]9([H])C(C(C)=O)=COC[C@@]9([H])[C@H](N8C)C6)=C(N7C)C=C5OC)=O", "INCHI": "InChI=1S/C43H52N4O5/c1-22(49)26(27-14-39-42-30(16-36(44(39)3)32(27)19-48)25-10-8-9-11-35(25)46(42)5)12-24-13-29-31-17-37-34-21-52-20-33(23(2)50)28(34)15-40(45(37)4)43(31)47(6)38(29)18-41(24)51-7/h8-11,13,18,20,26-28,32,34,36-37,39-40,48H,12,14-17,19,21H2,1-7H3/t26-,27+,28+,32-,34-,36-,37-,39-,40-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474855", "EXTRACTSCAN": "296", "SCANS": "296", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "296", "FORMULA": "C43H52N4O5", "INCHIAUX": "IVWWZRUIGFCZGZ-BKVHFPRPSA-N", "SELFIES": "[C][C][Branch2][Branch2][Ring1][C@H1][Branch2][Ring2][Branch1][C@][Branch1][C][H][C][C@@H1][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C@@H1][Branch1][Branch1][N][Ring1][=C][C][C@@H1][Ring2][Ring1][Ring1][C][O][C][C][=C][C][Branch2][Ring2][Branch1][C][=C][C@H1][C][C@@][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][O][C][C@@][Ring1][#Branch2][Branch1][C][H][C@H1][Branch1][Branch1][N][Ring1][#C][C][C][Ring2][Ring1][Ring1][=C][Branch1][=Branch1][N][Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][O][O][C][=O]", "SPLASH": "splash10-004i-0219000000-f7e4e4a4670030267471"}, "peaks": [[107.070923, 440.446411], [108.079819, 822.814819], [122.060249, 230.223206], [124.075661, 2194.00293], [124.084091, 502.053101], [126.090538, 344.45459], [132.079803, 757.056274], [144.080505, 1096.180054], [146.095947, 592.43811], [146.10231, 210.140594], [148.075211, 519.865112], [149.083832, 220.889694], [150.091354, 478.699493], [151.076675, 346.25], [157.086594, 330.699402], [158.096802, 2467.500977], [158.105118, 482.036011], [160.073792, 235.769196], [162.092957, 375.816895], [164.10614, 713.920471], [164.112946, 300.857605], [165.110596, 328.260406], [169.090164, 217.333298], [170.098495, 564.76001], [172.11113, 229.7202], [174.089859, 221.183807], [182.099747, 267.796112], [183.104965, 482.223907], [183.111847, 209.865906], [184.112183, 988.785217], [184.119614, 350.333313], [188.106827, 370.097809], [190.086716, 4301.596191], [190.097168, 796.857117], [190.110031, 218.032898], [192.102341, 6056.128906], [192.111801, 1113.255005], [192.123383, 329.307709], [192.128281, 261.166687], [192.133072, 257.127106], [194.116699, 359.304413], [195.103516, 233.4104], [196.110825, 368.66861], [197.106613, 640.66217], [198.109985, 329.587891], [198.12886, 310.432007], [199.098679, 221.574997], [199.121384, 538.643982], [200.106415, 261.531494], [200.112305, 305.803711], [201.114731, 339.909393], [208.112762, 463.557892], [209.117813, 255.113602], [210.114136, 466.531494], [210.128128, 243.399994], [211.122513, 229.207794], [212.109238, 309.349213], [213.115311, 1360.213989], [213.126968, 576.156372], [213.136978, 207.017303], [214.15799, 272.432098], [222.128372, 543.568176], [223.126556, 294.189392], [223.134995, 211.347198], [224.10611, 475.25531], [224.113251, 252.104004], [234.126785, 208.006607], [237.093552, 295.761414], [237.11676, 301.688599], [238.122391, 1802.600952], [238.131805, 311.006714], [239.124649, 221.504196], [239.15625, 661.011902], [240.137161, 571.420288], [250.123001, 622.646729], [250.160553, 219.194107], [251.155182, 1478.578979], [251.168518, 320.175812], [252.101868, 477.721802], [253.109558, 261.213715], [253.134293, 368.765594], [255.14476, 318.111786], [255.150162, 276.235291], [255.157822, 258.760101], [264.136871, 403.323303], [266.117004, 201.025604], [267.125092, 588.115479], [267.136597, 253.777298], [269.16275, 327.006012], [270.174835, 202.570602], [276.137238, 239.440201], [282.148956, 970.080078], [282.163727, 257.06131], [308.168427, 213.7202], [310.144958, 5105.912109], [310.166656, 265.66861], [310.171387, 231.028595], [310.182281, 211.612503], [320.164154, 217.200806], [330.150055, 223.837799], [336.164642, 205.963303], [339.205292, 332.410614], [347.19223, 225.243896], [348.15863, 722.792419], [348.170776, 202.966003], [349.188141, 414.25], [349.194733, 591.204529], [349.202148, 227.263199], [364.177521, 528.268677], [367.196533, 243.0], [379.179321, 206.844299], [379.201965, 89200.21875], [379.2388, 4789.259766], [380.219391, 778.676392], [393.217316, 477.113586], [435.226959, 214.75], [514.286621, 305.939514], [514.308472, 295.177612], [562.303345, 207.027802], [626.357056, 244.050003], [656.350525, 391.651611], [687.388977, 840.093323], [687.398621, 555.782593], [705.399658, 3548.486084], [705.414795, 1444.39502], [705.43512, 260.327911], [705.445251, 286.381012], [705.451599, 251.041702]], "ms2_explained_intensity": 0.9389}, {"metadata": {"COMPOUND_NAME": "Pericyclivine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.176000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@]2([H])C[C@@](N1[C@@]([C@@H]2C(OC)=O)([H])C3)([H])C4=C3C5=CC=CC=C5N4", "INCHI": "InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474856", "EXTRACTSCAN": "297", "SCANS": "297", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "297", "FORMULA": "C20H22N2O2", "INCHIAUX": "VXRAIAAMNNTQES-PEMUAGBOSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@][Branch1][C][H][C][C@@][Branch2][Ring1][Ring2][N][Ring1][=Branch1][C@@][Branch1][#Branch2][C@@H1][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][H][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-0690-0920000000-e109a0b976d37640c0fe"}, "peaks": [[101.038948, 0.029076], [102.045677, 0.026408], [103.05423, 0.105597], [104.054092, 0.037662], [105.06813, 0.058267], [106.0653, 0.484773], [107.072426, 0.39693], [108.080299, 0.328165], [109.083351, 0.039974], [115.054115, 0.283196], [116.057266, 0.101671], [117.059425, 0.330501], [118.06398, 0.129651], [120.080055, 0.089851], [121.087517, 0.087666], [122.095436, 0.092389], [127.05407, 0.251126], [128.060211, 0.732013], [129.069, 0.789242], [130.066299, 0.672267], [131.071564, 0.213479], [132.079712, 0.189859], [133.082336, 0.03375], [134.060806, 0.058631], [136.075562, 0.065156], [139.053925, 0.036988], [139.07399, 0.045209], [140.054611, 0.042829], [141.065155, 0.048835], [142.065842, 0.09246], [143.073135, 0.452349], [144.080261, 0.763565], [145.083252, 0.122802], [146.093887, 0.03815], [148.075897, 0.03203], [151.062027, 0.346228], [152.063324, 0.147661], [153.066818, 0.060526], [154.065414, 0.305097], [155.071625, 0.196326], [156.080414, 0.923305], [157.085785, 0.286211], [158.095413, 0.315053], [159.097427, 0.056964], [160.076584, 0.076223], [164.067429, 0.035037], [165.069916, 0.110647], [166.06897, 0.098983], [166.085983, 1.0], [167.073776, 0.728117], [167.085785, 0.141825], [168.080505, 0.857535], [169.083054, 0.220677], [170.095078, 0.244948], [171.098328, 0.054187], [177.066788, 0.025385], [178.07074, 0.080075], [179.075974, 0.087505], [180.080704, 0.235399], [180.097092, 0.115703], [181.087143, 0.127802], [182.09053, 0.059783], [183.092712, 0.040034], [189.069046, 0.029341], [190.069275, 0.041736], [191.073074, 0.191235], [192.079834, 0.220929], [192.091843, 0.067144], [193.087402, 0.276938], [194.095383, 0.361036], [195.098007, 0.131227], [196.101761, 0.040151], [202.076797, 0.035771], [203.078415, 0.038739], [204.080566, 0.268811], [205.085678, 0.190859], [206.093964, 0.409198], [207.100876, 0.297933], [208.106628, 0.112354], [209.109634, 0.029807], [216.080673, 0.090769], [217.087753, 0.303975], [218.092407, 0.211941], [219.093582, 0.251361], [220.101685, 0.163004], [221.108002, 0.069345], [222.124893, 0.201185], [223.128189, 0.060033], [229.087952, 0.032265], [230.095871, 0.197767], [231.102051, 0.236478], [232.106598, 0.168922], [233.107559, 0.157681], [234.115021, 0.121407], [235.121841, 0.111586], [236.127045, 0.037879], [244.106827, 0.032419], [245.111313, 0.025077], [246.126022, 0.157387], [247.124756, 0.158085], [248.123657, 0.083057], [249.136169, 0.08886], [261.112, 0.033194], [262.114166, 0.051169], [263.152405, 0.154077], [264.156952, 0.060786], [274.123322, 0.038146], [276.12204, 0.024764], [279.112976, 0.033573], [289.133057, 0.030101], [291.14801, 0.082196], [292.151672, 0.026405], [306.148376, 0.032099], [323.174927, 0.077391], [324.178101, 0.027634]], "ms2_explained_intensity": 0.7503}, {"metadata": {"COMPOUND_NAME": "Perivine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.170000", "EXACTMASS": "338.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1C2CC(C3=C(C[C@]([C@@H]2C(OC)=O)([H])NC\\1)C4=CC=CC=C4N3)=O", "INCHI": "InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13?,16-,18?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474857", "EXTRACTSCAN": "298", "SCANS": "298", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "298", "FORMULA": "C20H22N2O3", "INCHIAUX": "NKTORRNHKYVXSU-PBMZLJAQSA-N", "SELFIES": "[C][/C][=C][C][C][C][Branch2][Ring2][=Branch1][C][=C][Branch2][Ring1][Branch1][C][C@][Branch1][#Branch2][C@@H1][Ring1][Branch2][C][Branch1][Ring1][O][C][=O][Branch1][C][H][N][C][-\\Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][=O]", "SPLASH": "splash10-0kuu-0920000000-eeb0a0420b42569c8e46"}, "peaks": [[103.050667, 0.214728], [104.046524, 0.055277], [105.065208, 0.076394], [106.061951, 0.258883], [107.050804, 0.045017], [107.057121, 0.047841], [108.077484, 0.089177], [115.050362, 0.382451], [116.050644, 0.052474], [117.057442, 0.19983], [117.064819, 0.033212], [118.061623, 0.090571], [119.081558, 0.032606], [120.076881, 0.102339], [121.06118, 0.201246], [122.057457, 0.156897], [124.071999, 0.4315], [127.050842, 0.120932], [128.054031, 0.19372], [129.065689, 0.222649], [130.061737, 1.0], [130.164047, 0.040367], [131.063141, 0.039262], [132.07756, 0.148034], [133.051147, 0.028776], [134.055817, 0.053919], [134.091415, 0.04212], [136.071884, 0.040612], [139.05162, 0.056146], [140.045975, 0.051885], [142.061874, 0.15632], [143.06987, 0.141437], [144.077133, 0.552463], [145.067932, 0.034584], [148.071884, 0.049964], [151.058853, 0.193096], [152.061707, 0.054901], [154.062103, 0.241139], [155.06929, 0.066054], [156.076599, 0.265116], [157.075851, 0.071068], [158.081116, 0.140473], [159.088013, 0.119532], [162.08783, 0.095006], [164.066711, 0.061433], [165.065903, 0.039612], [166.068192, 0.030857], [166.082184, 0.529939], [167.068695, 0.187909], [168.076096, 0.086591], [169.074051, 0.076739], [170.059097, 0.030454], [176.063187, 0.04921], [178.071182, 0.038765], [179.072632, 0.034052], [180.078476, 0.15425], [181.081985, 0.04861], [182.077759, 0.040286], [183.068375, 0.055017], [184.071976, 0.211352], [185.069626, 0.037526], [186.087234, 0.025684], [191.071503, 0.093172], [192.077728, 0.069652], [193.083893, 0.058301], [194.091095, 0.066998], [204.077286, 0.30475], [205.08493, 0.131087], [206.090164, 0.11259], [207.094299, 0.036319], [208.101303, 0.092311], [217.085083, 0.080804], [218.092621, 0.129358], [219.100327, 0.08207], [220.106857, 0.159426], [221.106827, 0.036982], [230.092377, 0.039286], [231.094406, 0.030884], [232.092941, 0.028981], [233.087738, 0.073866], [234.124466, 0.121546], [235.08403, 0.058148], [236.094345, 0.039658], [237.134186, 0.032698], [244.107849, 0.029568], [247.111755, 0.045851], [248.103851, 0.116535], [262.118286, 0.063882], [263.114349, 0.03172], [265.128082, 0.089146], [279.143738, 0.036504]], "ms2_explained_intensity": 0.6499}, {"metadata": {"COMPOUND_NAME": "Picraline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "411.191000", "EXACTMASS": "410.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])[C@@]([C@@]4(C(COC(C)=O)2C(OC)=O)C[C@H]5N3C\\1)(O5)NC6=C4C=CC=C6", "INCHI": "InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4-/t16-,18-,19-,21?,22-,23-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474858", "EXTRACTSCAN": "299", "SCANS": "299", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "299", "FORMULA": "C23H26N2O5", "INCHIAUX": "DXTJMQCRVFWNBD-ATDXHQETSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C@@][Branch2][Ring1][S][C@@][Branch2][Ring1][Ring1][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@H1][N][Ring1][P][C][-\\Ring2][Ring1][Branch1][Branch1][Ring2][O][Ring1][Ring2][N][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0a4i-0920000000-6e2e6ff3bb2300930e83"}, "peaks": [[106.054497, 1.0], [106.147652, 0.026821], [107.061653, 0.474815], [108.06974, 0.553099], [109.073067, 0.053407], [115.042412, 0.033268], [117.048233, 0.026714], [120.068314, 0.02894], [127.041191, 0.02637], [128.045715, 0.04483], [129.056259, 0.093056], [130.05278, 0.113276], [131.057724, 0.03236], [132.066727, 0.033424], [142.050934, 0.037145], [143.057724, 0.030226], [144.065765, 0.070775], [154.049469, 0.107369], [155.055511, 0.041355], [156.064682, 0.155106], [157.068878, 0.031099], [158.045151, 0.04066], [166.048752, 0.038669], [167.055801, 0.136704], [168.063049, 0.191254], [169.066422, 0.039443], [180.062393, 0.045669], [184.056808, 0.090443], [190.066406, 0.032193], [191.053848, 0.032352], [192.060944, 0.051892], [193.067947, 0.041256], [194.068268, 0.046977], [195.050583, 0.033638], [196.055939, 0.048687], [204.060318, 0.071461], [205.065536, 0.036699], [206.073135, 0.033492], [214.064301, 0.067026], [217.066864, 0.061921], [218.072266, 0.062182], [219.074722, 0.04408], [220.065308, 0.048637], [228.077759, 0.031519], [230.072266, 0.056979], [231.075485, 0.059073], [232.081406, 0.05498], [233.084366, 0.032289], [243.072205, 0.026663], [244.080688, 0.053928], [245.083725, 0.062344], [246.090347, 0.064003], [247.095901, 0.037655], [250.062302, 0.045303], [252.076401, 0.040087], [257.082245, 0.027551], [258.086395, 0.024562], [259.092163, 0.026619], [261.110504, 0.040665], [273.10672, 0.03173], [282.083984, 0.045819], [289.10376, 0.053794], [291.117859, 0.038722], [301.102966, 0.026455], [319.111694, 0.033617], [321.126526, 0.02646], [351.135223, 0.035171]], "ms2_explained_intensity": 0.3849}, {"metadata": {"COMPOUND_NAME": "Picrinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.171000", "EXACTMASS": "338.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1[C@@H]2C3)(C[C@H]4/C(C1)=C\\C)[C@]5(O2)[C@]3(C4(C(OC)=O)[H])C6=CC=CC=C6N5", "INCHI": "InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12?,15-,16-,17?,19?,20+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474859", "EXTRACTSCAN": "300", "SCANS": "300", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "300", "FORMULA": "C20H22N2O3", "INCHIAUX": "BDXYPHKGNUGUFG-GYWDWSIUSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C@@H1][C][Branch1][O][C][C@H1][/C][Branch1][Ring2][C][Ring1][#Branch1][=C][\\C][C@][Branch1][Ring2][O][Ring1][#Branch2][C@][Ring1][#Branch2][Branch1][=N][C][Ring1][=Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][H][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S]", "SPLASH": "splash10-0a4i-0930000000-4761fbe54a24afb96c17"}, "peaks": [[101.037788, 0.027548], [103.053574, 0.042492], [106.064522, 1.0], [106.071175, 0.10661], [106.078804, 0.057906], [106.088242, 0.054911], [108.080132, 0.113114], [115.053627, 0.168755], [115.060654, 0.028394], [116.048782, 0.047028], [117.056664, 0.073205], [118.064377, 0.05418], [120.080032, 0.048023], [127.053505, 0.084981], [128.048767, 0.191485], [128.060745, 0.089101], [129.069077, 0.073305], [130.064346, 0.181535], [130.071808, 0.026494], [139.053391, 0.029613], [140.04866, 0.041187], [142.064377, 0.064265], [143.072083, 0.097417], [144.04364, 0.037758], [144.080063, 0.122366], [151.053665, 0.030204], [152.061295, 0.055338], [154.064331, 0.176536], [154.072617, 0.026785], [156.079987, 0.082199], [164.06134, 0.035234], [165.069061, 0.067844], [166.06424, 0.066901], [167.072113, 0.180122], [167.081268, 0.025253], [170.059586, 0.025548], [178.064224, 0.039369], [178.076324, 0.034221], [179.071915, 0.041669], [180.079941, 0.205851], [180.088486, 0.034722], [189.068954, 0.032126], [190.064346, 0.058369], [191.072159, 0.287175], [191.081329, 0.049759], [192.079773, 0.123221], [192.087814, 0.025944], [193.087601, 0.06441], [202.076569, 0.026383], [203.071915, 0.043971], [204.079971, 0.378018], [204.089264, 0.052065], [206.095474, 0.290148], [206.104019, 0.049817], [216.079956, 0.170769], [217.087692, 0.263813], [217.096954, 0.04714], [218.095245, 0.086443], [219.090668, 0.077336], [219.101501, 0.038681], [220.074615, 0.02815], [228.079926, 0.070538], [229.087357, 0.030593], [230.095398, 0.051795], [231.090759, 0.040091], [232.098557, 0.032285], [233.106415, 0.029676], [245.106766, 0.03253]], "ms2_explained_intensity": 0.9438}, {"metadata": {"COMPOUND_NAME": "Pleiocarpamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.175000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@]2([H])C[C@@](N1CC3)([H])C4=C3C5=C(N4[C@@H]2C(OC)=O)C=CC=C5", "INCHI": "InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474860", "EXTRACTSCAN": "301", "SCANS": "301", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "301", "FORMULA": "C20H22N2O2", "INCHIAUX": "NTMOAQDHNZYZMZ-QWCNWJGKSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@][Branch1][C][H][C][C@@][Branch1][=Branch1][N][Ring1][=Branch1][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][Branch1][=N][N][Ring1][Branch1][C@@H1][Ring1][=C][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][Ring1][N]", "SPLASH": "splash10-00lr-0690000000-9f0aa57826e627c2bcba"}, "peaks": [[103.054153, 0.070185], [105.070068, 0.051549], [106.065674, 0.074629], [107.072876, 0.076479], [108.081589, 0.036379], [115.054367, 0.08408], [117.057175, 0.10407], [117.07003, 0.046821], [118.064896, 0.109388], [119.072784, 0.059306], [120.081024, 0.191519], [121.089165, 0.076646], [122.096931, 0.119235], [127.054764, 0.045713], [128.050018, 0.058272], [128.062088, 0.115659], [129.069458, 0.184346], [129.076828, 0.040293], [130.065186, 0.351964], [130.073166, 0.043748], [132.08075, 0.090702], [134.060654, 0.058425], [142.064972, 0.076933], [143.072952, 0.243727], [143.082031, 0.031585], [144.080826, 0.232968], [144.089203, 0.045596], [146.060638, 0.041767], [148.075195, 0.133164], [150.091034, 0.030301], [152.107056, 0.100645], [154.064697, 0.136577], [155.072693, 0.089985], [156.080444, 0.1135], [156.089752, 0.025202], [157.089233, 0.024992], [158.096588, 0.06645], [165.070023, 0.03215], [167.073166, 0.186127], [167.080719, 0.030887], [168.08075, 0.224826], [168.090591, 0.028962], [170.097137, 0.049818], [178.064545, 0.032113], [178.077301, 0.035139], [179.072983, 0.101679], [179.085251, 0.043788], [180.080902, 0.693207], [180.090515, 0.09616], [180.10144, 0.038741], [182.097092, 0.066037], [191.073105, 0.159035], [192.080658, 0.091416], [193.08902, 0.277099], [193.099014, 0.054154], [194.096725, 0.164848], [194.107315, 0.024694], [204.080704, 0.567716], [204.090042, 0.109201], [205.088791, 0.273316], [205.098343, 0.042911], [206.09639, 0.49232], [206.105972, 0.112056], [208.111801, 0.179284], [208.121109, 0.028757], [216.080841, 0.031691], [217.088638, 0.587656], [217.098419, 0.069394], [218.096115, 1.0], [218.106979, 0.136151], [218.129974, 0.03118], [219.104233, 0.362095], [219.11377, 0.062641], [220.111877, 0.760594], [220.121002, 0.134716], [220.135452, 0.029272], [222.128601, 0.026149], [230.097229, 0.109056], [231.104187, 0.070111], [232.100052, 0.045281], [232.112305, 0.988709], [232.122375, 0.148414], [232.148346, 0.035469], [233.107529, 0.128944], [234.09256, 0.036059], [234.127762, 0.918371], [234.137604, 0.196805], [234.151489, 0.032444], [234.163712, 0.033508], [238.086945, 0.057268], [246.091232, 0.046607], [246.127197, 0.026032], [247.123703, 0.115451], [261.103088, 0.031166], [262.085693, 0.044386], [263.153778, 0.035151], [264.102325, 0.046607], [294.150299, 0.025902]], "ms2_explained_intensity": 0.9903}, {"metadata": {"COMPOUND_NAME": "Pleiocarpine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "397.212000", "EXACTMASS": "396.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@@]34CC[C@]5([C@H](C(OC)=O)C4)N(C(OC)=O)C6=CC=CC=C6C51CCN2CCC3", "INCHI": "InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16?,19-,21+,22?,23+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474861", "EXTRACTSCAN": "302", "SCANS": "302", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "302", "FORMULA": "C23H28N2O4", "INCHIAUX": "SQVLFJQJOPEBAA-NTZCFJRCSA-N", "SELFIES": "[H][C@][C@][C][C][C@][Branch1][=N][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring1][#Branch2][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C][C][N][Ring2][Ring1][#Branch2][C][C][C][Ring2][Ring1][N]", "SPLASH": "splash10-00di-0902000000-430fa98d0537c283223b"}, "peaks": [[108.081558, 0.07878], [109.089294, 0.288554], [124.112709, 1.0], [124.211899, 0.029789], [198.091949, 0.062222], [279.14856, 0.032461], [293.1651, 0.03199], [321.196655, 0.080716], [352.176483, 0.079343], [379.203583, 0.047813], [380.209839, 0.092752], [397.212219, 0.058203]], "ms2_explained_intensity": 0.9533}, {"metadata": {"COMPOUND_NAME": "Pleiocarpinilam", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.202000", "EXACTMASS": "366.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@]3(CCCN24)CC[C@]5([C@H](C(OC)=O)C3)N(C)C6=CC=CC=C6C51CC4=O", "INCHI": "InChI=1S/C22H26N2O3/c1-23-16-7-4-3-6-14(16)21-13-17(25)24-11-5-8-20(19(21)24)9-10-22(21,23)15(12-20)18(26)27-2/h3-4,6-7,15,19H,5,8-13H2,1-2H3/t15?,19-,20+,21?,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474862", "EXTRACTSCAN": "303", "SCANS": "303", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "303", "FORMULA": "C22H26N2O3", "INCHIAUX": "MZNKKVMOBDPECG-NHJVSKPTSA-N", "SELFIES": "[H][C@@][C@][Branch1][#Branch1][C][C][C][N][Ring1][=Branch1][C][C][C@][Branch1][=N][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring1][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][Branch1][=O]", "SPLASH": "splash10-014i-0349000000-11d22a02e098eb64b61c"}, "peaks": [[110.095268, 0.059958], [143.072922, 0.035454], [144.07959, 0.046584], [158.094849, 0.035356], [166.064804, 0.025756], [167.072266, 0.033141], [168.079773, 0.038077], [180.079803, 0.051269], [188.06958, 0.035588], [193.082764, 0.024818], [194.093048, 0.03623], [202.084915, 0.081702], [206.09407, 0.044375], [208.109085, 0.031776], [221.106155, 0.070287], [253.09729, 0.039179], [254.104599, 0.032168], [268.131683, 0.032428], [279.147034, 0.028188], [281.127655, 0.134238], [282.135376, 0.15925], [311.174469, 0.077055], [367.200958, 1.0], [367.363464, 0.065647], [368.204193, 0.043201]], "ms2_explained_intensity": 0.4723}, {"metadata": {"COMPOUND_NAME": "Pleiocarpinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.222000", "EXACTMASS": "352.215", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12C34CCC([C@]51CCN2CCC3)([C@H](C(OC)=O)C4)N(C)C6=C5C=CC=C6", "INCHI": "InChI=1S/C22H28N2O2/c1-23-17-7-4-3-6-15(17)21-11-13-24-12-5-8-20(19(21)24)9-10-22(21,23)16(14-20)18(25)26-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,20?,21+,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474863", "EXTRACTSCAN": "304", "SCANS": "304", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "304", "FORMULA": "C22H28N2O2", "INCHIAUX": "RRVQWUQWPISZCH-JEYPKMLYSA-N", "SELFIES": "[H][C@][C][C][C][C][Branch1][=C][C@@][Ring1][=Branch1][C][C][N][Ring1][=Branch2][C][C][C][Ring1][O][Branch1][=N][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring1][P][N][Branch1][C][C][C][=C][Ring1][P][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-00l6-0920000000-74f7d1392613e22b9203"}, "peaks": [[101.039413, 0.035605], [102.04631, 0.032164], [103.054115, 0.112448], [105.068642, 0.033049], [106.065361, 0.062582], [107.073067, 0.024829], [108.080391, 0.121771], [110.096565, 0.056974], [115.053795, 0.331181], [116.057983, 0.075093], [117.061317, 0.151487], [118.064186, 0.054644], [120.080284, 0.087425], [122.095932, 0.046655], [127.053932, 0.190821], [128.059265, 0.360343], [129.066437, 0.184331], [130.065216, 0.237144], [131.072708, 0.125599], [132.080521, 0.031503], [139.054367, 0.037735], [140.05452, 0.058976], [141.065155, 0.081962], [142.064941, 0.126718], [143.073288, 0.377843], [144.080612, 0.887671], [145.086914, 0.129279], [146.095932, 0.027006], [151.053726, 0.051324], [152.062012, 0.169338], [153.061981, 0.111925], [154.065094, 0.253863], [155.07196, 0.111799], [156.080795, 0.277756], [157.087814, 0.21211], [158.05867, 0.101062], [158.095825, 0.39103], [159.067627, 0.059539], [159.094635, 0.028525], [165.069473, 0.100623], [166.067078, 0.162947], [167.072952, 1.0], [168.080399, 0.659451], [169.085083, 0.29662], [170.095535, 0.146787], [171.101059, 0.028864], [172.076736, 0.080201], [178.070541, 0.091171], [179.073792, 0.180226], [180.080612, 0.574381], [181.087448, 0.435431], [182.095642, 0.286326], [183.09848, 0.042536], [184.110703, 0.331639], [185.115112, 0.03653], [190.069153, 0.025695], [191.074341, 0.12898], [192.080841, 0.196978], [193.087555, 0.190193], [194.095779, 0.478156], [195.096786, 0.277496], [196.105789, 0.188069], [197.107376, 0.032826], [203.073456, 0.036682], [204.080475, 0.206248], [205.087402, 0.154004], [206.094894, 0.258485], [207.099701, 0.184158], [208.109024, 0.150524], [209.108093, 0.271577], [210.121384, 0.087419], [211.122421, 0.242664], [217.088379, 0.13229], [218.095963, 0.186083], [219.100906, 0.08561], [220.109283, 0.108383], [221.108856, 0.130821], [222.119186, 0.085676], [223.123383, 0.190119], [224.126877, 0.034414], [231.102432, 0.036039], [232.109879, 0.059799], [233.112076, 0.034421], [234.116714, 0.046213], [235.123077, 0.079607], [236.131454, 0.028087], [237.137878, 0.102674], [239.152679, 0.028277], [249.137131, 0.099625], [250.142776, 0.025473]], "ms2_explained_intensity": 0.835}, {"metadata": {"COMPOUND_NAME": "Pleiocarpoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "413.207000", "EXACTMASS": "412.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@@]34CC[C@]5([C@H](C(OC)=O)C4)N(C(OC)=O)C6=CC=CC=C6C51CC[N+]2([O-])CCC3", "INCHI": "InChI=1S/C23H28N2O5/c1-29-18(26)16-14-21-8-5-12-25(28)13-11-22(19(21)25)15-6-3-4-7-17(15)24(20(27)30-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16?,19-,21+,22?,23+,25?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474864", "EXTRACTSCAN": "305", "SCANS": "305", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "305", "FORMULA": "C23H28N2O5", "INCHIAUX": "LUMKFAALHXMJDY-BCNCZDIBSA-N", "SELFIES": "[H][C@][C@][C][C][C@][Branch1][=N][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring1][#Branch2][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C][C][N+1][Ring2][Ring1][#Branch2][Branch1][C][O-1][C][C][C][Ring2][Ring1][=N]", "SPLASH": "splash10-06xt-0749100000-9197f2c1aaab81df60e2"}, "peaks": [[108.08149, 0.223396], [109.089417, 0.995749], [109.18277, 0.032622], [110.09565, 0.043824], [120.081421, 0.049985], [122.096909, 0.108165], [124.112923, 1.0], [130.065948, 0.025829], [134.09668, 0.050366], [136.11261, 0.068815], [143.074692, 0.02749], [144.081512, 0.044622], [146.096558, 0.036043], [154.066299, 0.083541], [155.073349, 0.028156], [156.081787, 0.025289], [158.096298, 0.036108], [166.066391, 0.056231], [167.073685, 0.048365], [168.081741, 0.095193], [169.084427, 0.033242], [170.091293, 0.03499], [180.081711, 0.061304], [181.084488, 0.036825], [182.087814, 0.031773], [188.071671, 0.036319], [193.085785, 0.028774], [194.09407, 0.079762], [201.078888, 0.030668], [202.08667, 0.038514], [204.083847, 0.055106], [205.088623, 0.036544], [206.096039, 0.08268], [207.100281, 0.051015], [208.108566, 0.034015], [213.078873, 0.080033], [214.08754, 0.068473], [217.08876, 0.026545], [218.096848, 0.033552], [219.095291, 0.045769], [220.107925, 0.048187], [221.108063, 0.065246], [222.115005, 0.025534], [223.121841, 0.025479], [226.084381, 0.060101], [227.083878, 0.066429], [232.110489, 0.034603], [234.104462, 0.034162], [235.120377, 0.042544], [238.087631, 0.048124], [239.093903, 0.043188], [240.100388, 0.033607], [241.07724, 0.049133], [247.118988, 0.03522], [249.127777, 0.045925], [252.10202, 0.032969], [253.101318, 0.028531], [255.113174, 0.02491], [263.124786, 0.033589], [265.109192, 0.055107], [266.115875, 0.036352], [267.116608, 0.06003], [275.120544, 0.05067], [277.135925, 0.067954], [279.114044, 0.047412], [280.12085, 0.042179], [281.129242, 0.167769], [282.136627, 0.071668], [293.130524, 0.036914], [295.144958, 0.230075], [303.148315, 0.030546], [305.164581, 0.053449], [307.143311, 0.053926], [308.1539, 0.027488], [309.160461, 0.275231], [310.167328, 0.076484], [323.175995, 0.051736], [335.174286, 0.084195], [336.179718, 0.045761], [337.191742, 0.267622], [353.161011, 0.066878], [363.171387, 0.706826], [364.176453, 0.076859], [367.165558, 0.032188], [368.173706, 0.133559], [381.181946, 0.709631], [382.18454, 0.035996], [395.197693, 0.975871], [395.365631, 0.029939], [396.204773, 0.431752], [413.208191, 0.763109], [413.383423, 0.028075], [414.210724, 0.043557]], "ms2_explained_intensity": 0.8909}, {"metadata": {"COMPOUND_NAME": "Pleiokomenine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "717.437000", "EXACTMASS": "716.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C(C1)[C@]2(CC3)[C@@]4(C5=CC(CC6=CC=C(N(C)C7(C(C(OC)=O)C8)C9%10[C@@H](N(CCC%11)CC%10)[C@]8%11CC7)C9=C6)=CC=C5N2C)CCN%12CCC[C@@]31[C@H]%124", "INCHI": "InChI=1S/C45H56N4O4/c1-46-34-9-7-28(24-30(34)42-17-21-48-19-5-11-40(38(42)48)13-15-44(42,46)32(26-40)36(50)52-3)23-29-8-10-35-31(25-29)43-18-22-49-20-6-12-41(39(43)49)14-16-45(43,47(35)2)33(27-41)37(51)53-4/h7-10,24-25,32-33,38-39H,5-6,11-23,26-27H2,1-4H3/t32-,33?,38+,39+,40-,41-,42+,43-,44-,45-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474865", "EXTRACTSCAN": "306", "SCANS": "306", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "306", "FORMULA": "C45H56N4O4", "INCHIAUX": "RJJDPKDKAKXJTE-USOAUOQFSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][Branch1][C][C][C@][Branch1][Ring1][C][C][C@@][Branch2][=Branch1][#Branch2][C][=C][C][Branch2][Branch1][=Branch2][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][Branch1][C][C][C][Branch1][O][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C][C@@H1][Branch1][O][N][Branch1][Ring2][C][C][C][C][C][Ring1][Branch2][C@][Ring1][#Branch2][Ring1][Ring2][C][C][Ring2][Ring1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][N][Ring2][Ring2][=Branch1][C][C][C][N][C][C][C][C@@][Ring2][Ring2][N][Ring2][Ring2][#C][C@H1][Ring1][=Branch1][Ring2][Ring2][N]", "SPLASH": "splash10-014i-0002002900-0b81f2d24260909f7f6d"}, "peaks": [[277.170135, 0.025711], [279.186462, 0.036711], [331.180969, 0.033774], [333.197174, 0.074551], [363.207062, 0.031061], [365.223114, 0.257966], [597.358826, 0.054038], [603.369446, 0.029701], [629.38501, 0.074515], [651.369629, 0.094462], [653.384766, 0.030845], [683.396057, 0.144404], [685.410889, 0.0347], [715.422363, 0.1896], [717.4375, 1.0], [717.661072, 0.052576], [718.441101, 0.097375]], "ms2_explained_intensity": 0.4916}, {"metadata": {"COMPOUND_NAME": "Pleiokomenine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "689.406000", "EXACTMASS": "688.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OC(C(C1)[C@]2(CC3)[C@@]4(C5=CC(CC6=CC=C(N(C)C7(C(C(OC)=O)C8)C9%10[C@@H](N(CCC%11)CC%10)[C@]8%11CC7)C9=C6)=CC=C5N2)CCN%12CCC[C@@]31[C@H]%124)=O", "INCHI": "InChI=1S/C43H52N4O4/c1-45-33-8-6-27(23-29(33)41-16-20-47-18-4-10-39(37(41)47)12-14-43(41,45)31(25-39)35(50)51-2)21-26-5-7-32-28(22-26)40-15-19-46-17-3-9-38(36(40)46)11-13-42(40,44-32)30(24-38)34(48)49/h5-8,22-23,30-31,36-37,44H,3-4,9-21,24-25H2,1-2H3,(H,48,49)/t30?,31-,36+,37+,38-,39-,40-,41+,42-,43-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474866", "EXTRACTSCAN": "307", "SCANS": "307", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "307", "FORMULA": "C43H52N4O4", "INCHIAUX": "STYFAKVWGOAWSV-LFNASCDASA-N", "SELFIES": "[O][C][Branch2][Branch2][=Branch2][C][Branch1][C][C][C@][Branch1][Ring1][C][C][C@@][Branch2][=Branch1][=Branch2][C][=C][C][Branch2][Branch1][=Branch2][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][Branch1][C][C][C][Branch1][O][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C][C@@H1][Branch1][O][N][Branch1][Ring2][C][C][C][C][C][Ring1][Branch2][C@][Ring1][#Branch2][Ring1][Ring2][C][C][Ring2][Ring1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][N][Ring2][Ring2][=Branch1][C][C][N][C][C][C][C@@][Ring2][Ring2][O][Ring2][Ring2][=C][C@H1][Ring1][=Branch1][Ring2][Ring2][O][=O]", "SPLASH": "splash10-000i-0001009000-e86310a02b657ad94d3e"}, "peaks": [[110.089058, 0.051726], [122.206871, 0.038158], [124.272736, 0.046991], [134.493042, 0.029351], [136.551346, 0.032625], [292.943451, 0.046024], [318.926331, 0.033665], [320.938873, 0.211766], [321.94223, 0.034473], [334.939453, 0.0291], [338.929169, 0.096336], [366.905975, 0.054623], [584.117798, 0.036604], [586.12207, 0.026103], [602.038269, 0.049358], [612.0047, 0.045725], [621.945374, 0.048169], [637.861023, 0.102456], [638.859436, 0.046339], [639.869141, 0.044331], [643.877014, 0.029185], [655.7854, 0.079096], [656.788208, 0.041505], [657.788513, 0.025748], [669.734314, 0.045315], [671.744751, 0.025529], [687.66394, 0.176846], [688.66394, 0.095522], [689.671631, 1.0], [690.67041, 0.551398]], "ms2_explained_intensity": 0.0497}, {"metadata": {"COMPOUND_NAME": "Pleiomutinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "615.369000", "EXACTMASS": "614.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@]([H])([C@]2(C(OC)=O)[H])C[C@@]3([H])[C@@]([C@]4(C5)CCN3C\\1)(C6=CC=CC7=C6N5[C@@]8([C@]9([H])C)[C@@]7%10[C@]%11([H])[C@@]9(CCCN%11CC%10)CC8)N2C%12=C4C=CC=C%12", "INCHI": "InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26+,31+,32+,35+,36+,37+,38-,39+,40-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474868", "EXTRACTSCAN": "309", "SCANS": "309", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "309", "FORMULA": "C40H46N4O2", "INCHIAUX": "NHYWHOQGRJLYBG-XYIXMZRPSA-N", "SELFIES": "[C][/C][=C][C@@][Branch1][C][H][Branch1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][H][C][C@@][Branch1][C][H][C@@][Branch1][=C][C@][Branch1][C][C][C][C][N][Ring1][Branch2][C][-\\Ring2][Ring1][Ring1][Branch2][Ring2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C@@][Branch1][=Branch1][C@][Branch1][C][H][C][C@@][Ring1][Branch2][C@][Branch1][C][H][C@@][Ring1][#Branch1][Branch1][O][C][C][C][N][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring1][S][N][Ring2][Ring2][Branch2][C][=C][Ring2][Ring1][S][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-00xr-0942000000-9f1a0a1811031013ca36"}, "peaks": [[105.068001, 0.049177], [106.063469, 0.037205], [108.079605, 0.130433], [109.082481, 0.036661], [110.093529, 0.095717], [115.049896, 0.050706], [117.053841, 0.045156], [118.060844, 0.028262], [120.077515, 0.091101], [121.086594, 0.042107], [122.094948, 0.574921], [123.100868, 0.081647], [124.110313, 0.31017], [130.064087, 0.028416], [132.081879, 0.05769], [134.094452, 0.051987], [136.11084, 0.396415], [138.125778, 0.088279], [143.073013, 0.034065], [144.079727, 0.119361], [145.084381, 0.030441], [148.110748, 0.225224], [149.113739, 0.025703], [150.125244, 0.100207], [154.061401, 0.06608], [156.078918, 0.082498], [158.095322, 0.044823], [160.10965, 0.039901], [167.070084, 0.032703], [168.07991, 0.078636], [169.074905, 1.0], [170.088745, 0.139934], [171.09639, 0.028941], [180.080078, 0.056067], [181.083664, 0.046544], [183.090881, 0.052659], [184.107468, 0.034206], [188.140976, 0.029936], [193.082993, 0.053744], [194.09053, 0.061524], [196.111389, 0.049451], [202.086868, 0.106918], [204.079468, 0.041471], [205.080261, 0.05046], [206.094406, 0.07413], [207.10379, 0.054813], [208.108109, 0.082672], [209.113968, 0.075841], [210.117935, 0.033569], [217.080612, 0.037973], [218.088806, 0.038874], [219.100143, 0.048871], [220.107056, 0.082953], [221.111359, 0.062275], [221.123199, 0.050204], [222.121216, 0.045161], [230.087982, 0.035723], [231.100418, 0.0864], [232.103027, 0.104199], [233.112305, 0.041302], [235.119247, 0.05697], [244.105637, 0.040456], [245.11644, 0.038651], [246.12355, 0.100303], [247.121765, 0.171651], [248.13472, 0.090322], [249.131134, 0.034259], [249.153778, 0.026417], [250.147537, 0.031629], [258.121826, 0.033611], [259.120544, 0.035417], [260.126526, 0.055074], [261.137665, 0.0995], [262.154449, 0.039704], [265.0979, 0.026021], [268.129883, 0.029171], [271.121979, 0.026703], [273.143921, 0.027636], [275.14975, 0.029199], [280.103333, 0.027777], [281.107147, 0.038487], [285.137543, 0.027395], [287.145905, 0.059102], [293.197815, 0.054686], [297.134033, 0.030633], [306.105408, 0.032775], [307.110992, 0.034852], [308.120789, 0.027868], [309.135223, 0.084738], [310.141388, 0.039187], [311.143738, 0.026575], [313.169525, 0.025581], [315.183258, 0.032081], [317.201904, 0.028788], [319.121307, 0.027058], [320.128265, 0.029253], [323.154999, 0.045113], [333.139587, 0.057342], [335.145172, 0.029714], [335.159668, 0.031227], [344.126343, 0.027036], [345.126465, 0.061833], [347.145844, 0.056041], [349.167816, 0.048382], [355.13324, 0.028329], [358.157959, 0.037287], [359.152191, 0.071697], [361.170624, 0.037053], [363.178864, 0.024836], [371.247864, 0.033208], [372.154114, 0.036521], [373.165161, 0.06977], [374.168915, 0.042435], [375.177673, 0.066521], [385.167664, 0.047278], [387.181671, 0.096578], [388.179993, 0.025674], [389.192627, 0.044998], [400.173859, 0.038794], [401.198425, 0.055337], [402.206818, 0.028885], [403.209747, 0.062386], [415.204315, 0.025707], [432.242645, 0.024865], [456.232239, 0.063096], [463.233215, 0.076465], [482.251465, 0.026644], [492.259277, 0.107209], [510.28302, 0.055186], [512.300415, 0.131257], [526.30542, 0.032643], [570.323181, 0.037831], [572.31897, 0.073227], [615.361328, 0.081113]], "ms2_explained_intensity": 0.6967}, {"metadata": {"COMPOUND_NAME": "Polyneuridine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@@H]2CC(N1[C@H](C2(C(OC)=O)CO)C3)C4=C3C5=C(N4)C=CC=C5", "INCHI": "InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17?,18-,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474869", "EXTRACTSCAN": "310", "SCANS": "310", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "310", "FORMULA": "C21H24N2O3", "INCHIAUX": "RCEFXZXHYFOPIE-GEKSJJQVSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@@H1][C][C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C@H1][Branch1][=C][C][Ring1][=Branch1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][C][C][=C][Ring1][Ring1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0udi-0933000000-531a4642e2caab55492b"}, "peaks": [[103.046906, 0.030989], [106.05751, 0.096116], [108.073357, 0.131627], [115.046066, 0.102602], [116.044052, 0.02904], [117.051514, 0.07969], [118.052689, 0.034122], [118.060394, 0.040545], [120.07016, 0.036859], [121.049698, 0.025863], [122.086082, 0.029183], [127.046227, 0.031612], [128.048462, 0.048607], [129.06012, 0.042505], [130.056305, 0.339446], [131.059937, 0.060773], [132.070297, 0.042503], [134.05098, 0.027844], [136.065857, 0.111495], [142.056488, 0.03479], [143.063324, 0.109139], [144.071228, 0.188445], [151.05098, 0.065251], [152.057449, 0.061152], [154.054779, 0.072033], [155.059113, 0.042351], [156.068253, 0.117783], [160.062485, 0.036551], [164.059326, 0.120299], [165.065399, 0.064751], [166.072113, 0.075577], [167.062424, 0.147994], [168.069305, 0.182376], [169.070297, 0.094233], [170.083725, 0.167672], [171.086304, 0.062469], [180.068481, 0.092321], [182.076996, 0.058483], [183.073196, 0.02713], [183.082489, 0.024775], [191.060104, 0.038355], [193.07222, 0.050255], [194.080017, 0.053677], [195.073883, 0.025709], [204.065308, 0.087654], [205.070206, 0.055786], [206.080612, 0.056761], [207.085709, 0.028489], [217.073502, 0.090463], [218.077896, 0.073464], [219.078293, 0.080636], [220.078766, 0.046029], [222.079147, 0.025472], [230.079773, 0.042193], [231.084122, 0.033279], [232.092636, 0.042252], [233.088776, 0.063993], [234.104553, 0.027853], [235.10585, 0.065818], [238.067917, 0.03034], [244.093002, 0.037238], [245.088821, 0.02516], [247.081192, 0.024691], [249.116104, 0.03013], [258.114471, 0.024559], [261.085968, 0.043376], [275.134949, 0.028431], [279.090881, 0.034012], [293.10553, 0.027166], [294.11734, 0.136283], [321.139679, 0.113152], [353.163239, 1.0], [354.16687, 0.315892], [355.169495, 0.05142]], "ms2_explained_intensity": 0.3347}, {"metadata": {"COMPOUND_NAME": "Polyneuridine Aldehyde", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "351.170000", "EXACTMASS": "350.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=CC1([C@@H](N2C/C3=C/C)CC4=C(C2C[C@H]13)NC5=C4C=CC=C5)C(OC)=O", "INCHI": "InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17?,18-,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474870", "EXTRACTSCAN": "311", "SCANS": "311", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "311", "FORMULA": "C21H22N2O3", "INCHIAUX": "BRJNQOSDCDNITN-GEKSJJQVSA-N", "SELFIES": "[O][=C][C][Branch2][Ring2][C][C@@H1][Branch1][=Branch1][N][C][/C][=C][/C][C][C][=C][Branch1][#Branch2][C][Ring1][=Branch2][C][C@H1][Ring1][=N][Ring1][=Branch2][N][C][=C][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-0gc0-0940000000-f137ab0ed67e0ac30051"}, "peaks": [[103.054047, 0.040548], [104.048645, 0.029719], [105.069748, 0.041915], [106.064987, 0.256935], [106.071884, 0.052456], [107.049477, 0.032278], [107.072701, 0.106003], [107.080261, 0.024559], [108.081116, 0.051292], [115.054276, 0.081298], [117.05687, 0.105806], [117.069283, 0.030344], [118.065056, 0.049792], [120.080879, 0.04381], [127.054619, 0.040785], [128.049347, 0.026493], [128.061996, 0.094257], [129.06987, 0.221061], [129.077469, 0.041592], [130.064835, 0.266637], [130.072449, 0.03968], [131.072586, 0.047615], [132.080429, 0.101688], [134.059937, 0.055946], [136.075348, 0.066471], [137.047028, 0.027178], [138.054855, 0.032861], [139.054794, 0.025529], [142.064621, 0.037867], [143.072968, 0.153028], [143.080948, 0.030753], [144.08075, 0.194499], [144.087036, 0.045375], [151.062744, 0.542726], [151.070862, 0.082833], [152.071991, 0.028782], [154.064804, 0.06843], [155.072861, 0.032483], [156.080566, 0.316338], [156.08934, 0.047394], [157.088806, 0.078737], [158.096024, 0.121386], [158.103958, 0.02571], [160.075516, 0.072585], [164.07074, 0.135535], [164.079636, 0.024886], [165.069336, 0.031395], [165.077866, 0.037241], [166.065125, 0.069772], [166.086151, 1.0], [166.09436, 0.161503], [166.111618, 0.03885], [167.072769, 0.212754], [168.080322, 0.198709], [168.088394, 0.044342], [169.075516, 0.060925], [170.096298, 0.030518], [180.081085, 0.218726], [180.090897, 0.030407], [181.076508, 0.026529], [182.09581, 0.039275], [190.065079, 0.038623], [191.072388, 0.070264], [192.080414, 0.125814], [192.089355, 0.024745], [193.088348, 0.069892], [194.05986, 0.052449], [194.096283, 0.092302], [204.08107, 0.219806], [204.090271, 0.036346], [205.088516, 0.185315], [205.098358, 0.035508], [206.096283, 0.100074], [216.080795, 0.04859], [217.088318, 0.31919], [217.099533, 0.034562], [218.096191, 0.110518], [219.104095, 0.042395], [220.075409, 0.070998], [220.101746, 0.027563], [220.112305, 0.046954], [222.054581, 0.034602], [228.08107, 0.053663], [229.088242, 0.029969], [230.096344, 0.292766], [230.1064, 0.056474], [231.103851, 0.25251], [231.113556, 0.037016], [232.111725, 0.102022], [233.08226, 0.029847], [234.127716, 0.029908], [238.08522, 0.054505], [241.088257, 0.216622], [241.097046, 0.037193], [242.096024, 0.059936], [243.10347, 0.038699], [244.11116, 0.050372], [245.10643, 0.044987], [247.122589, 0.084661], [254.096069, 0.098061], [255.104736, 0.045639], [256.111359, 0.089505], [257.106964, 0.096362], [257.116882, 0.025665], [258.092041, 0.027665], [258.115448, 0.064988], [259.125122, 0.029518], [273.137665, 0.052654]], "ms2_explained_intensity": 0.9583}, {"metadata": {"COMPOUND_NAME": "Protostrychnine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@@H](O)[C@@]([C@@](/C(C2)=C\\CO)([H])C[C@@H]3N2CC4)([H])[C@@]5([H])[C@]34C6=CC=CC=C6N51", "INCHI": "InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2/b12-5-/t13-,16+,17-,19-,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474871", "EXTRACTSCAN": "312", "SCANS": "312", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "312", "FORMULA": "C21H24N2O3", "INCHIAUX": "UBCAPJGELHAUQV-WNUJMAAFSA-N", "SELFIES": "[O][=C][C][C@@H1][Branch1][C][O][C@@][Branch2][Ring1][Branch1][C@@][Branch1][Branch2][/C][Branch1][C][C][=C][\\C][O][Branch1][C][H][C][C@@H1][N][Ring1][Branch2][C][C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][Ring1][N]", "SPLASH": "splash10-0udi-0934000000-70db07dddd393bb7cd98"}, "peaks": [[103.055321, 0.026019], [106.066429, 0.178537], [107.070564, 0.028998], [115.055191, 0.069453], [117.066841, 0.053383], [124.076996, 0.40118], [125.079491, 0.035893], [127.054321, 0.026609], [128.058609, 0.045813], [129.069443, 0.043684], [130.066772, 0.141765], [142.067856, 0.025582], [143.074585, 0.0511], [144.082108, 0.243287], [145.085434, 0.029965], [154.066559, 0.068674], [155.072571, 0.030207], [156.082336, 0.053745], [166.067413, 0.086695], [167.073578, 0.160251], [168.082153, 0.179537], [169.084305, 0.046002], [170.065659, 0.029337], [171.09317, 0.040852], [180.082214, 0.090037], [181.089111, 0.032533], [184.078003, 0.057848], [191.074539, 0.061076], [192.081848, 0.068209], [193.088333, 0.046625], [194.094238, 0.077039], [196.080963, 0.075615], [200.072952, 0.02862], [204.083221, 0.094082], [205.089478, 0.069882], [206.096298, 0.058017], [207.102798, 0.025751], [212.074127, 0.041116], [217.090744, 0.082624], [218.096649, 0.078837], [219.102951, 0.047263], [220.08577, 0.16752], [221.091309, 0.040983], [222.09668, 0.054767], [230.097672, 0.034056], [232.108383, 0.028042], [234.106583, 0.029333], [238.095398, 0.031809], [244.113388, 0.0269], [246.101898, 0.034025], [248.108597, 0.039122], [262.124176, 0.036866], [272.109192, 0.039016], [290.121338, 0.039376], [353.188599, 1.0], [354.191254, 0.339069]], "ms2_explained_intensity": 0.4381}, {"metadata": {"COMPOUND_NAME": "Prunifoline A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "455.185000", "EXACTMASS": "454.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34[C@@H]5CN6[C@@]3([H])[C@](CC[C@]14C(OC)=O)(CC5=O)CCC6=O)C=CC=C2OC)=O", "INCHI": "InChI=1S/C24H26N2O7/c1-31-16-6-4-5-13-18(16)26(21(30)33-3)23(20(29)32-2)10-9-22-8-7-17(28)25-12-14(15(27)11-22)24(13,23)19(22)25/h4-6,14,19H,7-12H2,1-3H3/t14-,19+,22-,23-,24+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474872", "EXTRACTSCAN": "313", "SCANS": "313", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "313", "FORMULA": "C24H26N2O7", "INCHIAUX": "QWAHFQISKZTEOO-JMSASQQJSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][#Branch1][N][C][=C][Branch2][Ring2][Branch2][C@][C@@H1][C][N][C@@][Ring1][Branch1][Branch1][C][H][C@][Branch1][=C][C][C][C@][Ring1][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=O][Branch1][=Branch1][C][C][Ring1][#C][=O][C][C][C][Ring1][P][=O][C][=C][C][=C][Ring2][Ring1][O][O][C][=O]", "SPLASH": "splash10-05br-0293000000-63cabf14404cae64fad1"}, "peaks": [[108.044144, 0.087493], [110.061333, 0.037953], [120.04319, 0.036886], [122.059258, 0.035061], [130.064926, 0.045665], [131.072174, 0.026845], [134.060623, 0.082422], [136.039185, 0.256676], [136.046219, 0.05457], [144.079956, 0.061736], [146.05983, 0.033033], [148.038437, 0.0463], [148.075958, 0.036322], [149.069992, 0.02629], [150.054337, 0.028313], [155.072632, 0.038664], [156.081924, 0.025415], [159.068466, 0.031346], [160.074966, 0.054928], [161.083878, 0.03255], [164.070282, 0.033222], [168.080017, 0.083272], [169.089142, 0.025324], [170.096863, 0.036978], [172.075073, 0.048481], [174.091003, 0.1049], [176.034317, 0.396704], [176.072006, 0.026153], [180.080704, 0.06111], [183.069, 0.024888], [183.091644, 0.034787], [184.076218, 0.12643], [184.086441, 0.032386], [185.08403, 0.086924], [186.089066, 0.057657], [188.107285, 0.077089], [192.080338, 0.027343], [194.095779, 0.051899], [196.075638, 0.04876], [196.11113, 0.024649], [197.084351, 0.052134], [198.091003, 0.086316], [199.098831, 0.120539], [199.106995, 0.035807], [200.070892, 0.058146], [200.106827, 0.549319], [200.128387, 0.028061], [200.137695, 0.033532], [207.103668, 0.026035], [208.076263, 0.068409], [209.083374, 0.120058], [209.092896, 0.039358], [210.090912, 0.10953], [211.086929, 0.078043], [211.097412, 0.16426], [211.102798, 0.032694], [212.106522, 0.072547], [214.086899, 0.050591], [214.123077, 0.04517], [215.082428, 0.043093], [215.118774, 0.033038], [218.094833, 0.026105], [219.104218, 0.036756], [220.074783, 0.062019], [221.083511, 0.049087], [221.120743, 0.030957], [222.090973, 0.037467], [223.097946, 0.085886], [224.069016, 0.025772], [224.106628, 0.69965], [224.116257, 0.118943], [224.136642, 0.030639], [226.085114, 0.033149], [226.123016, 0.310942], [232.111603, 0.041594], [233.083115, 0.046295], [233.107193, 0.028276], [233.120636, 0.035318], [234.091507, 0.068425], [235.084549, 0.043262], [235.099579, 0.054069], [235.12561, 0.028495], [236.069489, 0.029087], [236.092712, 0.024673], [236.106537, 0.100717], [237.101685, 0.038891], [237.113617, 0.068446], [238.122452, 0.078049], [239.094742, 0.032378], [239.117859, 0.041729], [239.1315, 0.170081], [239.141998, 0.029391], [240.102188, 0.051511], [240.138214, 0.144588], [240.150452, 0.031106], [246.090637, 0.052461], [247.098877, 0.078069], [248.105881, 0.170792], [248.117218, 0.036742], [249.114517, 0.057695], [250.073013, 0.031146], [250.08667, 0.050858], [250.097839, 0.03221], [250.109558, 0.069819], [250.121262, 0.143461], [250.133804, 0.02821], [251.093765, 0.077817], [251.117737, 0.05591], [251.130005, 0.034245], [252.085449, 0.026191], [252.102707, 0.07525], [252.125839, 0.054988], [252.137878, 0.054961], [253.095261, 0.041344], [253.109375, 0.065322], [253.132034, 0.044503], [254.115463, 0.02875], [254.141846, 0.025199], [261.103455, 0.043332], [261.11554, 0.039048], [262.073456, 0.025615], [262.086151, 0.046549], [262.110138, 0.026137], [262.123627, 0.227889], [262.134705, 0.028949], [263.093201, 0.066008], [263.129578, 0.050481], [264.102509, 0.107412], [264.138153, 0.07662], [264.150909, 0.028619], [265.097473, 0.095309], [265.11087, 0.089495], [265.133881, 0.092511], [265.144989, 0.096526], [266.102539, 0.046165], [266.117615, 0.249486], [266.128632, 0.046983], [266.141296, 0.042615], [267.125336, 0.084902], [268.098999, 0.030589], [268.13266, 0.048285], [274.085815, 0.037138], [274.108826, 0.027088], [274.121765, 0.033776], [275.092285, 0.029909], [275.097534, 0.026184], [275.117737, 0.030061], [276.089325, 0.026228], [276.099518, 0.046686], [276.104156, 0.036154], [277.096893, 0.247577], [277.107544, 0.036683], [278.118286, 0.083672], [278.153625, 0.02468], [279.112335, 0.120382], [279.124207, 0.033163], [279.148743, 0.060877], [280.133331, 0.097419], [280.145447, 0.027699], [281.127869, 0.064117], [281.140167, 0.037148], [282.147186, 0.026461], [287.08197, 0.025667], [288.090485, 0.043242], [288.100281, 0.032765], [289.132324, 0.052906], [290.117584, 0.089915], [290.124664, 0.025125], [291.113251, 0.222613], [291.126251, 0.041343], [291.148987, 0.041406], [292.1008, 0.028425], [292.12851, 0.041002], [292.134003, 0.025598], [293.128082, 0.165769], [293.139221, 0.054263], [294.111633, 0.026266], [295.142761, 0.026632], [302.104431, 0.027126], [303.111664, 0.061871], [304.122864, 0.030746], [306.100616, 0.038031], [306.111664, 0.051857], [306.130554, 0.040661], [306.137512, 0.078605], [306.146118, 0.047371], [307.143951, 0.867729], [307.158722, 0.145717], [307.173676, 0.045641], [307.183105, 0.063431], [308.126678, 0.031018], [309.162201, 0.030871], [317.128448, 0.095328], [317.136658, 0.034094], [319.108612, 0.048227], [319.14447, 0.046691], [321.123077, 0.056427], [322.143463, 0.046826], [323.138397, 0.034514], [324.158691, 0.028682], [335.13916, 1.0], [335.162872, 0.051793], [335.17804, 0.047548], [345.126068, 0.026454], [347.137085, 0.048062], [351.169739, 0.086807], [351.182373, 0.034377], [363.135101, 0.066068], [381.144867, 0.02463], [395.158295, 0.026633]], "ms2_explained_intensity": 0.988}, {"metadata": {"COMPOUND_NAME": "Prunifoline B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "469.197000", "EXACTMASS": "468.19", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34[C@@H]5CN6[C@@]3([H])[C@](CC[C@]14C(OC)=O)(CC5=O)C=CC6)C=CC(OC)=C2OC)=O", "INCHI": "InChI=1S/C25H28N2O7/c1-31-17-7-6-14-18(19(17)32-2)27(22(30)34-4)24(21(29)33-3)10-9-23-8-5-11-26-13-15(16(28)12-23)25(14,24)20(23)26/h5-8,15,20H,9-13H2,1-4H3/t15-,20+,23-,24-,25+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474873", "EXTRACTSCAN": "314", "SCANS": "314", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "314", "FORMULA": "C25H28N2O7", "INCHIAUX": "JQOHSPBYKPYMTF-COBYOQRRSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][#Branch2][N][C][=C][Branch2][Ring2][#Branch1][C@][C@@H1][C][N][C@@][Ring1][Branch1][Branch1][C][H][C@][Branch1][=C][C][C][C@][Ring1][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=O][Branch1][=Branch1][C][C][Ring1][#C][=O][C][=C][C][Ring1][P][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C][=O]", "SPLASH": "splash10-0a4j-0396000000-86757ada7c18f31824ac"}, "peaks": [[105.069962, 0.515181], [106.064873, 0.176959], [118.064835, 0.163608], [128.062149, 0.124568], [131.085785, 0.166296], [133.064468, 0.38264], [143.08522, 0.147595], [156.080887, 0.632373], [163.049988, 0.14417], [170.096283, 0.126711], [182.060196, 0.153195], [184.075867, 0.227], [192.065582, 0.5008], [198.091736, 0.19018], [206.044525, 0.364414], [207.076431, 0.222008], [212.058426, 0.168445], [213.066345, 0.213149], [214.086075, 0.23642], [216.101776, 0.149181], [218.081497, 0.163342], [226.074066, 0.173159], [226.085709, 0.169548], [227.080765, 0.180753], [229.109253, 0.249079], [230.117661, 0.127412], [234.091064, 0.178011], [235.086502, 0.219434], [235.098557, 0.132815], [236.106812, 0.258798], [241.096832, 0.125807], [242.104767, 0.183553], [246.07785, 0.149815], [248.093292, 0.124824], [249.114105, 0.285251], [262.122131, 0.124131], [263.081299, 0.387101], [263.093109, 0.132719], [263.117584, 0.125292], [264.088959, 0.32849], [264.101318, 0.278086], [265.096527, 0.154709], [266.117035, 0.155128], [269.092682, 0.135326], [277.096222, 0.173015], [278.117371, 0.247538], [279.112823, 0.532743], [279.123749, 0.147449], [280.132385, 0.143819], [289.109375, 0.146179], [289.133453, 0.160433], [290.116486, 0.149635], [291.113129, 0.205173], [292.096375, 0.132194], [292.132477, 0.137962], [293.092346, 0.125228], [293.128326, 0.142613], [303.112549, 0.204788], [305.128082, 0.179236], [306.111877, 0.194536], [307.107605, 0.231584], [307.144135, 0.478132], [307.155304, 0.130384], [317.128784, 0.155333], [319.107544, 0.354009], [320.128448, 0.202069], [321.13382, 0.129627], [321.159943, 0.433768], [333.123901, 0.238784], [334.131134, 0.163424], [335.13916, 0.405112], [347.101288, 0.131296], [347.13855, 0.174079], [349.154877, 1.0], [349.167358, 0.261666], [361.117798, 0.219523], [377.149139, 0.298832], [395.160431, 0.147304], [409.175903, 0.196597]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Prunifoline C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "381.183000", "EXACTMASS": "380.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=C2N[C@@]3(C(OC)=O)CC[C@](CC4=O)(C56)C=CCN6C[C@@H]4C35C2=CC=C1", "INCHI": "InChI=1S/C22H24N2O4/c1-27-16-6-3-5-13-17(16)23-21(19(26)28-2)9-8-20-7-4-10-24-12-14(15(25)11-20)22(13,21)18(20)24/h3-7,14,18,23H,8-12H2,1-2H3/t14-,18?,20+,21+,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474874", "EXTRACTSCAN": "315", "SCANS": "315", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "315", "FORMULA": "C22H24N2O4", "INCHIAUX": "XPLYAIRFUUIGPK-JXUXTVJRSA-N", "SELFIES": "[C][O][C][=C][N][C@@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C][C@][Branch1][Ring2][C][C][=O][Branch1][C][C][C][=C][C][N][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][Ring2][Ring1][Ring1][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-01ot-0590000000-74272ac032fdb02ae89c"}, "peaks": [[103.053741, 0.041108], [104.049614, 0.089962], [105.033302, 0.087509], [105.069931, 0.108169], [106.065208, 0.056512], [107.049599, 0.036887], [108.080681, 0.041798], [115.054253, 0.039045], [117.056694, 0.038191], [120.080948, 0.07602], [124.075569, 0.054224], [129.069916, 0.036618], [130.065094, 0.038715], [131.060211, 0.153654], [132.068375, 0.053127], [132.080444, 0.050863], [133.064713, 0.054049], [136.075439, 0.108743], [148.063477, 0.043648], [148.075073, 0.0649], [154.065369, 0.061609], [158.060394, 0.042734], [159.067642, 0.054719], [160.075836, 0.189347], [163.086319, 0.048682], [169.076141, 0.070316], [170.059479, 0.042088], [171.06778, 0.045624], [172.075043, 0.038271], [173.071014, 0.132287], [173.082703, 0.074944], [174.091049, 0.1313], [181.076492, 0.046354], [182.059357, 0.077158], [182.083405, 0.050346], [183.067703, 0.05883], [183.091537, 0.039858], [184.063248, 0.129874], [184.075333, 0.116704], [186.054901, 0.041173], [186.078781, 0.037663], [186.091324, 0.131314], [188.094528, 0.079294], [192.080917, 0.042145], [193.088638, 0.040791], [195.067337, 0.03864], [196.074631, 0.050627], [197.070923, 0.837576], [197.081787, 0.255426], [197.091904, 0.06599], [197.103363, 0.049649], [198.078751, 0.481316], [198.090118, 0.190248], [198.100006, 0.050252], [199.086685, 0.229007], [199.096512, 0.04759], [200.058334, 0.045919], [200.069656, 0.050529], [200.10672, 0.046685], [201.102127, 0.084136], [204.080597, 0.122515], [205.089035, 0.105562], [206.096329, 0.039664], [208.07547, 0.037546], [210.078278, 0.074514], [210.090683, 0.143755], [211.086441, 0.078582], [211.099136, 0.066864], [212.094437, 1.0], [212.104507, 0.22908], [212.12764, 0.055477], [213.102341, 0.251851], [213.111801, 0.056808], [215.08165, 0.038728], [218.096695, 0.0515], [219.092239, 0.040087], [219.104279, 0.038624], [220.075516, 0.080033], [221.083588, 0.165434], [222.078339, 0.036584], [222.090851, 0.052843], [223.086441, 0.066639], [223.098984, 0.072558], [224.106354, 0.046232], [225.102051, 0.109761], [229.073303, 0.036575], [234.090897, 0.112477], [235.086563, 0.095423], [235.098862, 0.140111], [236.093781, 0.102416], [236.10675, 0.2371], [236.118439, 0.045248], [237.101639, 0.113032], [237.114044, 0.058082], [238.110245, 0.042542], [238.122513, 0.080873], [239.118225, 0.036371], [243.076584, 0.073415], [246.091309, 0.042569], [247.098785, 0.052078], [248.093811, 0.04392], [248.106339, 0.089745], [249.102036, 0.236214], [249.113571, 0.1168], [250.085953, 0.03906], [250.109573, 0.122406], [250.122131, 0.131517], [251.117661, 0.206625], [251.129074, 0.055972], [252.125473, 0.074556], [252.136917, 0.036372], [253.133331, 0.069875], [257.091858, 0.118745], [260.107452, 0.063814], [261.102753, 0.058221], [261.114502, 0.065275], [262.086426, 0.03631], [262.109558, 0.050035], [262.122162, 0.051346], [263.117981, 0.382757], [263.129364, 0.088259], [264.125458, 0.055695], [264.137939, 0.077029], [265.097015, 0.04038], [265.13324, 0.065939], [273.102386, 0.079619], [276.101166, 0.052178], [276.138062, 0.041174], [277.097046, 0.12604], [277.108704, 0.078089], [277.133698, 0.231589], [277.143921, 0.061628], [278.11734, 0.046945], [278.141571, 0.113626], [279.112061, 0.03775], [279.149445, 0.166701], [287.118195, 0.064488], [288.126068, 0.044562], [289.134064, 0.044709], [292.133331, 0.065559], [293.164856, 0.521272], [293.176392, 0.120517], [303.148712, 0.037617], [307.142975, 0.072182], [319.144592, 0.041506], [321.159698, 0.318559], [321.171936, 0.069694]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Prunifoline D", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.181000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@]12CC[C@](CC3=O)(C45)[C@@H](O)CCN5C[C@@H]3C14C6=CC=CC=C6N2", "INCHI": "InChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16-,17?,19+,20+,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474875", "EXTRACTSCAN": "316", "SCANS": "316", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "316", "FORMULA": "C21H24N2O4", "INCHIAUX": "XKJBZHFBVFIQRP-RWCIGXLVSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@][C][C][C@][Branch1][Ring2][C][C][=O][Branch1][C][C][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][Ring1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-001i-0960000000-fc01058db5ee3c04a2bf"}, "peaks": [[106.065125, 0.096885], [108.081017, 0.038188], [110.061462, 0.030462], [112.075897, 0.056216], [117.056854, 0.036901], [118.065353, 0.031899], [120.080933, 0.055425], [122.060387, 0.098179], [124.076416, 0.053689], [128.049545, 0.042071], [129.069855, 0.088894], [130.065521, 0.201641], [130.074295, 0.052213], [132.081528, 0.060719], [134.096069, 0.028992], [136.075638, 0.057012], [138.091431, 0.049248], [142.065384, 0.031477], [143.073334, 0.032864], [144.081604, 0.155108], [144.090668, 0.036393], [148.075745, 0.0484], [150.091904, 0.102723], [152.072037, 0.054128], [154.065674, 0.077702], [154.086395, 0.02939], [156.044556, 0.06914], [156.081131, 0.322916], [156.088623, 0.046203], [156.092117, 0.038404], [158.096024, 0.063159], [166.087509, 0.030192], [167.072922, 0.16908], [167.080261, 0.036215], [167.085968, 0.031152], [168.081024, 0.504154], [168.088516, 0.08729], [170.061325, 0.051889], [170.097015, 0.090117], [180.080673, 0.134182], [180.101501, 0.031876], [181.087265, 0.03135], [181.091385, 0.031674], [182.096863, 1.0], [182.105713, 0.203524], [182.118469, 0.04523], [182.128464, 0.047347], [188.070282, 0.035767], [191.073547, 0.041024], [192.079849, 0.073026], [194.096725, 0.19288], [194.106201, 0.039664], [195.09198, 0.151242], [195.104095, 0.051231], [196.11264, 0.048493], [204.080612, 0.071693], [205.089249, 0.039255], [206.097885, 0.101698], [207.091675, 0.041259], [208.076172, 0.038906], [208.112732, 0.167649], [208.12326, 0.035094], [209.107483, 0.042438], [210.091782, 0.32848], [210.099686, 0.073937], [210.127533, 0.038067], [217.087646, 0.062688], [218.097153, 0.055764], [219.10463, 0.029292], [220.112183, 0.11368], [221.107788, 0.104197], [221.119766, 0.047998], [222.091675, 0.232159], [222.102661, 0.055683], [222.113876, 0.03512], [223.12355, 0.156636], [223.13324, 0.040225], [224.107376, 0.073157], [232.112778, 0.066185], [233.083542, 0.051523], [233.107803, 0.041977], [233.115356, 0.029994], [234.091232, 0.07956], [234.131546, 0.038703], [235.097473, 0.03053], [235.122955, 0.036788], [236.106628, 0.100929], [237.13913, 0.135703], [238.123352, 0.045012], [239.118301, 0.044285], [244.111908, 0.030184], [247.100403, 0.032538], [247.123016, 0.090541], [248.10788, 0.109603], [248.116318, 0.034805], [249.114456, 0.033156], [249.135483, 0.029652], [250.122009, 0.039407], [251.117661, 0.067799], [260.106445, 0.036887], [262.123383, 0.061338], [263.154999, 0.128503], [265.133087, 0.158835], [265.142242, 0.041892], [281.166229, 0.074315], [291.151001, 0.104786], [309.160492, 0.252088], [309.169189, 0.072217], [309.175476, 0.04569], [369.18335, 0.074359]], "ms2_explained_intensity": 0.9693}, {"metadata": {"COMPOUND_NAME": "Prunifoline E", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "413.173000", "EXACTMASS": "412.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@]12CC[C@](CC3=O)([C@@]45[H])[C@@H](O)CCN5C[C@@H]3C14C6=CC=C(OCO7)C7=C6N2", "INCHI": "InChI=1S/C22H24N2O6/c1-28-19(27)21-6-5-20-8-13(25)12-9-24(7-4-15(20)26)18(20)22(12,21)11-2-3-14-17(16(11)23-21)30-10-29-14/h2-3,12,15,18,23,26H,4-10H2,1H3/t12-,15-,18-,20+,21+,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474876", "EXTRACTSCAN": "317", "SCANS": "317", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "317", "FORMULA": "C22H24N2O6", "INCHIAUX": "GFMJIBZTXMWGAU-WWJILGLPSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@][C][C][C@][Branch1][Ring2][C][C][=O][Branch1][Ring1][C@][H][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][C@@H1][Ring1][O][C][Ring1][P][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring2][O][C][O][C][Ring1][C][=C][Ring1][=Branch2][N][Ring2][Ring1][O]", "SPLASH": "splash10-0fb9-0491000000-88ecfbdfcb8a07d02fa7"}, "peaks": [[100.075676, 0.025559], [106.064903, 0.034154], [108.081139, 0.034998], [110.06031, 0.028507], [120.081009, 0.051188], [122.060059, 0.074145], [124.075729, 0.060806], [126.054886, 0.048915], [132.081024, 0.040286], [136.075851, 0.051135], [138.091476, 0.034227], [142.065125, 0.054693], [148.075607, 0.025383], [150.054993, 0.02706], [150.091537, 0.042341], [152.071182, 0.035557], [154.065216, 0.046366], [168.080917, 0.059422], [170.060593, 0.046671], [170.096786, 0.025344], [172.075974, 0.025396], [174.055084, 0.135599], [174.063644, 0.02663], [182.060303, 0.347434], [182.069153, 0.063458], [183.067474, 0.025559], [184.075638, 0.045559], [188.070663, 0.129899], [188.080093, 0.027628], [196.075943, 0.361122], [196.084503, 0.072994], [198.055481, 0.030196], [198.091492, 0.047443], [200.034256, 0.027026], [200.070862, 0.286086], [200.07962, 0.060839], [202.087296, 0.042586], [208.076263, 0.032867], [210.091827, 0.035692], [212.070633, 0.107623], [214.050095, 0.035844], [214.086136, 0.056012], [220.076035, 0.042908], [222.09198, 0.085904], [224.070892, 0.317388], [224.080521, 0.059295], [224.105667, 0.036677], [226.086594, 1.0], [226.095779, 0.164133], [226.115631, 0.056563], [232.060867, 0.037296], [232.075394, 0.028465], [234.091599, 0.051852], [235.08638, 0.02561], [238.086685, 0.109026], [239.082001, 0.162125], [239.09317, 0.059268], [240.065765, 0.041059], [240.101898, 0.041348], [248.107498, 0.034553], [250.0867, 0.13266], [250.097336, 0.025628], [251.117828, 0.045731], [252.101639, 0.083794], [254.081329, 0.359715], [254.091797, 0.073981], [254.113342, 0.0299], [262.086761, 0.027222], [264.102356, 0.069222], [265.097198, 0.068876], [266.081573, 0.10416], [266.105164, 0.031386], [267.112823, 0.076678], [268.096893, 0.064898], [276.101929, 0.029943], [277.132904, 0.031666], [278.081451, 0.029776], [278.117859, 0.025633], [279.112915, 0.047657], [280.097809, 0.058744], [280.120483, 0.031299], [281.128479, 0.059945], [282.112549, 0.037676], [283.10788, 0.030381], [291.112549, 0.032572], [292.097382, 0.055817], [293.128876, 0.049202], [295.107574, 0.024614], [306.112274, 0.039687], [307.144409, 0.076887], [309.123566, 0.194495], [309.134735, 0.052271], [310.107086, 0.026335], [325.154724, 0.060348], [335.139496, 0.102942], [353.150116, 0.350906], [353.161865, 0.084514], [413.171692, 0.047508]], "ms2_explained_intensity": 0.9941}, {"metadata": {"COMPOUND_NAME": "Prunifoline F", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "399.194000", "EXACTMASS": "398.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@]12CC[C@](CC3=O)([C@@]45[H])[C@@H](O)CCN5C[C@@H]3C14C6=CC=CC(OC)=C6N2", "INCHI": "InChI=1S/C22H26N2O5/c1-28-15-5-3-4-12-17(15)23-21(19(27)29-2)8-7-20-10-14(25)13-11-24(9-6-16(20)26)18(20)22(12,13)21/h3-5,13,16,18,23,26H,6-11H2,1-2H3/t13-,16-,18-,20+,21+,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474877", "EXTRACTSCAN": "318", "SCANS": "318", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "318", "FORMULA": "C22H26N2O5", "INCHIAUX": "PDLXHJKOGWFHQV-MCPZFKFLSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@][C][C][C@][Branch1][Ring2][C][C][=O][Branch1][Ring1][C@][H][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][C@@H1][Ring1][O][C][Ring1][P][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-03dj-0591000000-4cccd402c258b98f060f"}, "peaks": [[100.075783, 0.025669], [106.065109, 0.063795], [108.080872, 0.047582], [120.08065, 0.056544], [122.060127, 0.061253], [124.075554, 0.074925], [126.055054, 0.049093], [132.080994, 0.047695], [136.075851, 0.059125], [138.091736, 0.04449], [148.075668, 0.033424], [150.0914, 0.062199], [152.070618, 0.030319], [154.065521, 0.04614], [155.072845, 0.037092], [160.075653, 0.158858], [160.083817, 0.026212], [166.065231, 0.039445], [167.07312, 0.040675], [171.067917, 0.045387], [174.091278, 0.140579], [180.080887, 0.03808], [182.060135, 0.03331], [183.067719, 0.067469], [184.075943, 0.025159], [186.055237, 0.039399], [186.091476, 0.29133], [186.100464, 0.046425], [188.070862, 0.029783], [188.106842, 0.07769], [196.075912, 0.048857], [197.083649, 0.286828], [197.09288, 0.051931], [198.091507, 0.308985], [198.100113, 0.057639], [200.070709, 0.057597], [200.106888, 0.085976], [209.083466, 0.031722], [210.091507, 0.07787], [211.099228, 0.037456], [212.107162, 1.0], [212.116211, 0.119618], [212.140854, 0.058905], [222.091507, 0.057427], [223.099548, 0.04016], [224.107056, 0.076404], [225.078552, 0.033342], [225.102325, 0.090201], [225.114288, 0.043479], [226.086075, 0.028314], [226.122986, 0.053714], [234.091782, 0.032275], [235.099152, 0.044234], [236.106934, 0.05719], [237.078644, 0.030795], [238.086044, 0.036102], [238.122818, 0.111637], [238.132828, 0.025792], [240.102081, 0.364131], [240.112366, 0.058889], [240.13588, 0.03671], [248.107666, 0.035131], [249.115051, 0.025208], [250.122925, 0.0677], [251.117996, 0.05161], [252.10231, 0.138224], [252.112106, 0.030476], [252.12587, 0.034079], [253.133942, 0.088842], [254.117767, 0.068578], [263.093964, 0.04336], [263.117645, 0.025723], [264.101929, 0.042657], [264.138214, 0.032865], [265.13324, 0.035026], [266.117584, 0.067784], [267.149261, 0.0703], [268.13327, 0.040625], [277.133636, 0.037415], [278.117767, 0.048944], [278.141663, 0.030937], [279.149689, 0.038391], [281.128296, 0.028169], [292.133881, 0.033973], [293.165039, 0.071998], [295.144409, 0.149349], [295.154999, 0.033025], [311.175842, 0.055445], [321.159882, 0.056894], [325.154877, 0.074276], [339.170563, 0.252122], [339.182709, 0.048926], [399.191711, 0.035559]], "ms2_explained_intensity": 0.995}, {"metadata": {"COMPOUND_NAME": "Pseudostrychnine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "351.170000", "EXACTMASS": "350.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1CC2[C@@]([C@@]3([H])C[C@]4(O)N(CC3=CCO2)CC5)([H])[C@@]6([H])[C@]45C7=CC=CC=C7N61", "INCHI": "InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16?,18-,19-,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474878", "EXTRACTSCAN": "319", "SCANS": "319", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "319", "FORMULA": "C21H22N2O3", "INCHIAUX": "HCCFPODVEOBUMM-DHHHYNEKSA-N", "SELFIES": "[O][=C][C][C][C@@][Branch2][Ring1][Branch2][C@@][Branch1][C][H][C][C@][Branch1][C][O][N][Branch1][#Branch2][C][C][Ring1][Branch2][=C][C][O][Ring1][=N][C][C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][Ring1][N]", "SPLASH": "splash10-001i-0819000000-00459762aa6524e0bb4b"}, "peaks": [[115.05439, 0.049696], [117.067398, 0.074371], [127.053696, 0.044946], [128.055695, 0.030402], [130.065231, 0.035396], [143.073257, 0.05506], [144.080078, 0.52898], [145.083817, 0.075958], [154.065063, 0.034896], [156.079498, 0.026488], [167.07283, 0.070343], [168.079208, 0.078384], [169.085754, 0.047618], [180.079819, 0.032276], [182.095749, 0.096486], [183.096771, 0.031143], [184.109497, 0.031938], [207.091568, 0.035042], [210.091461, 0.095963], [211.094879, 0.029452], [305.163086, 0.033489], [333.15976, 1.0], [334.162933, 0.330003]], "ms2_explained_intensity": 0.8008}, {"metadata": {"COMPOUND_NAME": "Pseudoyohimbine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=CC=C5", "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/t12-,15-,17+,18-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474879", "EXTRACTSCAN": "320", "SCANS": "320", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "320", "FORMULA": "C21H26N2O3", "INCHIAUX": "BLGXFZZNTVWLAY-AECJZGCLSA-N", "SELFIES": "[H][C@@][Branch1][Ring2][N][C][C][Branch2][Ring1][P][C][C@@][Branch1][S][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][H][C@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-261e78c216c4cd0403a5"}, "peaks": [[115.054131, 0.123503], [116.058006, 0.032365], [117.068275, 0.201546], [118.069336, 0.036674], [127.054314, 0.082612], [128.055634, 0.044666], [130.065414, 0.071637], [134.096344, 0.028259], [143.073181, 0.166415], [144.080658, 1.0], [144.187592, 0.053293], [145.083939, 0.151716], [158.096283, 0.025999], [194.117462, 0.025764], [212.128448, 0.065993], [355.203033, 0.048552]], "ms2_explained_intensity": 0.7515}, {"metadata": {"COMPOUND_NAME": "Pyrrovobasine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "605.303000", "EXACTMASS": "604.305", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(C2CC3=C(N([H])C4=C3C=CC=C4)C(C(N([H])C5=C6C=CC=C5)=C6CCN7C(C=O)=CC=C7CO)C[C@H]/1[C@@H]2C(OC)=O)C", "INCHI": "InChI=1S/C37H40N4O4/c1-4-22-19-40(2)33-18-29-26-10-6-8-12-32(26)39-36(29)30(17-28(22)34(33)37(44)45-3)35-27(25-9-5-7-11-31(25)38-35)15-16-41-23(20-42)13-14-24(41)21-43/h4-14,20,28,30,33-34,38-39,43H,15-19,21H2,1-3H3/b22-4-/t28-,30-,33?,34+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Mehdi Beniddir", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474880", "EXTRACTSCAN": "321", "SCANS": "321", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "321", "FORMULA": "C37H40N4O4", "INCHIAUX": "JBZGGSXYBHQJIC-COKSYCFYSA-N", "SELFIES": "[C][/C][=C][C][N][Branch2][=Branch1][=Branch2][C][C][C][=C][Branch1][#C][N][Branch1][C][H][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][C][C][Branch1][=N][N][Branch1][C][H][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=Branch1][C][C][N][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][#Branch1][C][O][C][C@H1][-/Ring2][Ring2][#Branch1][C@@H1][Ring2][Ring2][Branch1][C][Branch1][Ring1][O][C][=O][C]", "SPLASH": "splash10-05ai-0891000000-cdc01de38f0e00ce5163"}, "peaks": [[105.072624, 0.044502], [106.067574, 0.036517], [108.042557, 0.534524], [108.097893, 0.046117], [115.048874, 0.03928], [117.064781, 0.080007], [118.061386, 0.036932], [119.043777, 0.028489], [119.075508, 0.039008], [120.079842, 0.046325], [121.085648, 0.045534], [122.09375, 0.444471], [124.074135, 0.044498], [124.104919, 0.027966], [127.049088, 0.032156], [129.066254, 0.192121], [130.062439, 1.0], [130.165588, 0.029177], [131.074051, 0.107146], [132.042999, 0.073308], [132.075409, 0.110924], [133.067764, 0.03851], [134.056732, 0.230121], [136.078445, 0.070109], [136.105591, 0.053973], [138.088043, 0.045311], [144.07785, 0.50262], [145.081909, 0.037642], [146.090378, 0.04867], [148.068588, 0.032094], [148.109116, 0.153535], [150.08902, 0.183258], [151.070816, 0.050895], [152.060074, 0.028263], [154.06366, 0.137129], [155.071426, 0.034184], [156.077789, 0.597663], [156.155029, 0.027543], [157.078522, 0.067476], [158.077179, 0.060689], [160.11438, 0.042584], [164.101227, 0.039064], [166.063919, 0.083627], [167.071625, 0.110549], [168.080109, 0.263178], [169.084595, 0.044855], [170.09288, 0.157961], [172.094238, 0.050504], [174.094284, 0.093994], [176.1064, 0.05173], [178.090546, 0.061364], [180.098801, 0.781635], [180.176376, 0.047114], [181.093842, 0.100441], [182.057236, 0.047863], [182.103149, 0.199546], [183.068039, 0.028045], [184.105377, 0.039354], [191.068832, 0.067817], [192.084808, 0.042796], [193.088715, 0.138515], [194.091553, 0.359449], [195.088058, 0.064269], [196.076233, 0.072527], [196.110413, 0.131293], [198.11525, 0.03205], [204.079102, 0.215417], [205.085342, 0.132703], [206.097885, 0.172154], [207.10054, 0.183493], [208.107727, 0.144097], [209.10437, 0.047676], [214.085724, 0.076203], [216.070175, 0.040194], [217.090622, 0.235424], [218.095184, 0.25593], [219.097046, 0.132419], [220.108139, 0.249524], [220.308945, 0.031254], [221.110016, 0.364027], [222.123062, 0.378815], [223.120911, 0.186895], [225.13736, 0.042386], [226.083221, 0.027929], [230.093201, 0.040622], [231.102295, 0.447053], [232.107071, 0.256899], [233.098038, 0.123684], [234.123413, 0.149445], [235.122528, 0.134792], [236.138077, 0.058548], [237.134079, 0.101734], [238.09314, 0.120444], [242.092041, 0.029598], [244.107635, 0.082812], [245.102509, 0.053313], [246.124802, 0.819465], [247.13356, 0.210009], [248.114456, 0.22733], [249.099594, 0.260917], [249.134628, 0.163919], [250.106857, 0.04368], [250.132874, 0.03046], [251.114441, 0.122039], [252.100204, 0.13757], [256.115234, 0.057579], [258.100525, 0.071265], [259.107391, 0.127926], [260.106506, 0.081595], [261.099884, 0.049756], [262.118439, 0.110345], [263.109985, 0.085823], [264.098358, 0.058363], [264.126099, 0.046347], [266.107635, 0.037211], [269.101196, 0.038799], [270.120178, 0.03949], [271.116608, 0.047035], [272.128571, 0.055077], [273.13501, 0.030098], [274.121613, 0.347604], [275.127106, 0.058761], [276.119263, 0.090378], [277.115692, 0.054048], [277.166687, 0.113014], [278.125885, 0.043597], [279.146423, 0.079984], [280.132233, 0.099684], [283.115845, 0.08183], [286.133179, 0.049345], [291.132568, 0.049581], [291.177765, 0.027312], [292.130493, 0.090798], [294.143463, 0.080371], [296.130859, 0.031554], [301.147919, 0.034422], [302.11319, 0.047709], [304.123291, 0.029527], [305.165009, 0.10374], [306.149811, 0.113394], [307.135376, 0.067831], [308.162933, 0.038668], [311.168427, 0.037657], [315.154083, 0.050261], [317.155823, 0.031451], [322.108734, 0.028202], [327.121887, 0.035498], [330.130432, 0.032522], [333.141571, 0.02835], [335.159943, 0.040694], [337.184082, 0.170647], [338.14624, 0.027231], [341.187073, 0.05961], [347.151947, 0.029105], [358.135193, 0.036], [359.15329, 0.029973], [365.151947, 0.028776], [372.167114, 0.052237], [373.155975, 0.033516], [380.208679, 0.047903], [386.136139, 0.027874], [387.178558, 0.043647], [389.168457, 0.029592], [390.161011, 0.041739], [398.226318, 0.050185], [400.160858, 0.05571], [400.220276, 0.043474], [403.170624, 0.032103], [412.153809, 0.039354], [429.19455, 0.030984], [449.216522, 0.03791], [496.227234, 0.032517]], "ms2_explained_intensity": 0.8598}, {"metadata": {"COMPOUND_NAME": "Quebrachamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "283.217000", "EXACTMASS": "282.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(CCC2)CN2CCC3=C(CC1)NC4=C3C=CC=C4", "INCHI": "InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474881", "EXTRACTSCAN": "322", "SCANS": "322", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "322", "FORMULA": "C19H26N2", "INCHIAUX": "FDNDLNFGITWTOZ-LJQANCHMSA-N", "SELFIES": "[C][C][C@][Branch1][Ring2][C][C][C][C][N][Ring1][Ring1][C][C][C][=C][Branch1][Branch1][C][C][Ring1][N][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-052f-0900000000-bfceb9dc8a82c5c37091"}, "peaks": [[103.053955, 0.086992], [108.08226, 0.073765], [109.085625, 0.037909], [110.096764, 0.787479], [111.101135, 0.055657], [112.111481, 0.056393], [115.053932, 0.211421], [116.059288, 0.087969], [117.06147, 0.192431], [118.062584, 0.051344], [122.096382, 0.035957], [123.10244, 0.034499], [124.111946, 0.118618], [125.116776, 0.043809], [126.127083, 0.136699], [127.053429, 0.10031], [128.051224, 0.046087], [128.055969, 0.058943], [129.06337, 0.028902], [129.069702, 0.031912], [130.065277, 0.293665], [131.070557, 0.058407], [132.080246, 0.050878], [138.127426, 0.384216], [139.131699, 0.0466], [140.142944, 0.029059], [142.064606, 0.075872], [143.073196, 0.737674], [144.080078, 1.0], [145.083725, 0.108711], [152.142639, 0.128155], [154.065628, 0.036165], [155.070267, 0.02966], [156.079712, 0.093581], [157.087784, 0.060414], [158.096283, 0.751675], [159.099991, 0.149683], [167.073013, 0.068519], [168.079376, 0.059428], [180.080658, 0.039726], [181.087814, 0.037445], [182.096313, 0.037218], [210.127899, 0.026038], [238.160294, 0.031235], [252.174118, 0.041106], [283.217163, 0.359822], [284.219421, 0.1162]], "ms2_explained_intensity": 0.7783}, {"metadata": {"COMPOUND_NAME": "Quebrachidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2CC3[C@]([C@@]4([C@H](O)C52C(OC)=O)C[C@@H]5N3C\\1)([H])NC6=C4C=CC=C6", "INCHI": "InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15?,16-,17-,18-,20+,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474882", "EXTRACTSCAN": "323", "SCANS": "323", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "323", "FORMULA": "C21H24N2O3", "INCHIAUX": "RLUORQGMBKDXPO-UAPZWEKESA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C][C@][Branch2][Ring1][O][C@@][Branch1][=C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][Branch1][Ring1][O][C][=O][C][C@@H1][Ring1][#Branch1][N][Ring1][=N][C][-\\Ring1][P][Branch1][C][H][N][C][=C][Ring1][S][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0udi-0922000000-46c5405757eb81255b08"}, "peaks": [[103.054413, 0.054894], [104.05191, 0.030501], [105.069061, 0.064386], [106.065567, 0.135533], [107.074982, 0.066864], [107.084183, 0.030349], [108.081078, 0.139218], [115.05407, 0.157322], [116.057335, 0.043153], [117.063301, 0.162193], [118.06572, 0.080421], [120.079559, 0.036822], [121.054024, 0.055485], [122.095108, 0.027395], [127.053795, 0.048534], [128.057388, 0.075673], [129.067032, 0.063883], [130.064987, 0.428438], [131.069885, 0.078045], [132.080185, 0.085721], [134.060089, 0.039284], [134.093216, 0.036861], [135.079895, 0.092722], [136.076035, 0.196869], [142.065048, 0.056228], [143.072632, 0.159391], [144.080124, 0.311394], [145.079544, 0.050838], [151.061768, 0.089715], [152.064667, 0.048336], [154.065109, 0.067235], [155.071198, 0.035517], [156.079865, 0.10075], [157.08551, 0.043155], [158.091385, 0.061055], [159.091171, 0.067417], [162.089935, 0.036087], [163.076431, 0.044187], [164.070557, 0.139508], [165.07518, 0.088453], [166.069168, 0.03162], [166.084579, 0.133275], [167.074265, 0.159954], [168.080032, 0.151437], [169.081329, 0.050399], [170.095337, 0.153612], [171.099304, 0.059578], [179.073563, 0.032993], [180.080475, 0.079693], [181.084427, 0.037817], [182.088943, 0.036381], [191.07373, 0.032541], [192.081238, 0.039798], [193.087891, 0.040269], [194.09317, 0.044707], [195.096756, 0.031474], [204.080078, 0.065492], [205.084366, 0.044389], [206.092621, 0.074308], [207.09671, 0.032724], [208.103317, 0.028298], [216.080765, 0.027076], [217.087662, 0.116599], [218.092789, 0.104241], [219.094513, 0.082376], [220.100784, 0.047546], [230.094727, 0.032358], [231.099121, 0.03251], [232.108414, 0.076504], [233.110474, 0.072181], [234.113922, 0.044817], [235.121445, 0.074332], [238.085693, 0.081764], [245.105621, 0.026088], [247.092789, 0.030849], [260.113495, 0.029093], [261.108093, 0.03824], [279.113831, 0.026275], [293.161804, 0.033664], [294.136444, 0.148596], [295.139648, 0.042287], [353.185547, 1.0], [354.188171, 0.337553], [355.191589, 0.059196]], "ms2_explained_intensity": 0.6306}, {"metadata": {"COMPOUND_NAME": "Quinidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "325.191000", "EXACTMASS": "324.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@H]([C@]1([H])[N@@](CC2)C[C@H](C=C)[C@@H]2C1)C3=CC=NC4=C3C=C(OC)C=C4", "INCHI": "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474883", "EXTRACTSCAN": "324", "SCANS": "324", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "324", "FORMULA": "C20H24N2O2", "INCHIAUX": "LOUPRKONTZGTKE-LHHVKLHASA-N", "SELFIES": "[O][C@H1][Branch2][Ring1][=Branch1][C@][Branch1][C][H][N@@][Branch1][Ring1][C][C][C][C@H1][Branch1][Ring1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]", "SPLASH": "splash10-044i-0910000000-9a2dcda4400a877e1179"}, "peaks": [[102.042244, 0.067355], [103.049232, 0.052851], [105.065598, 0.06609], [106.06208, 0.095687], [107.077477, 0.025803], [108.077141, 0.199419], [109.083794, 0.034655], [110.092377, 0.130476], [115.049492, 0.184823], [116.048935, 0.07626], [117.053482, 0.762961], [118.058334, 0.163007], [120.076454, 0.057539], [121.08313, 0.025352], [122.092018, 0.073946], [124.107506, 0.037705], [127.049454, 0.031171], [128.047165, 0.049301], [129.053116, 0.135004], [130.060089, 0.138937], [131.067474, 0.093923], [132.073364, 0.029872], [134.091782, 0.113246], [135.097626, 0.032715], [136.107315, 0.104123], [138.122955, 0.058892], [140.046463, 0.030961], [141.052872, 0.129533], [142.059799, 0.14249], [143.067871, 0.217843], [144.074432, 0.095989], [145.049423, 0.226214], [146.054977, 0.143716], [147.059662, 0.025246], [153.054672, 0.032593], [154.060516, 0.307861], [155.066666, 0.196173], [156.071747, 0.083964], [157.051712, 0.054467], [158.055435, 0.14635], [159.061996, 0.107195], [160.071091, 1.0], [161.074326, 0.168253], [162.084427, 0.044544], [166.060715, 0.070923], [166.117767, 0.13331], [167.067719, 0.192344], [168.070694, 0.11148], [169.051178, 0.089296], [169.060822, 0.031203], [170.055954, 0.119926], [171.062134, 0.058206], [172.070938, 0.561982], [173.076904, 0.234568], [174.053528, 0.093637], [174.08429, 0.105664], [180.075424, 0.067825], [181.080597, 0.062331], [182.062225, 0.090353], [183.06427, 0.133621], [184.07077, 0.344967], [185.074951, 0.095908], [186.086273, 0.24751], [187.089676, 0.061519], [188.066864, 0.082815], [189.073105, 0.121009], [190.077133, 0.028152], [191.067978, 0.029864], [192.075089, 0.040054], [193.080322, 0.046765], [194.084961, 0.040364], [196.07222, 0.071158], [197.076996, 0.067619], [198.085999, 0.197954], [199.087463, 0.078029], [200.092331, 0.027159], [202.081802, 0.048909], [204.077881, 0.039939], [205.080872, 0.040293], [206.085983, 0.048874], [207.08992, 0.039633], [208.090424, 0.032523], [209.086105, 0.025332], [210.086853, 0.09904], [211.087158, 0.066449], [212.097992, 0.046217], [213.099243, 0.031468], [214.086166, 0.030878], [218.089142, 0.02766], [219.092102, 0.028894], [220.088608, 0.027773], [221.101913, 0.027453], [222.093872, 0.030691], [223.092972, 0.025976], [224.101257, 0.063387], [225.101639, 0.039886], [226.116196, 0.048815], [227.115097, 0.04697], [234.091675, 0.028317], [235.091629, 0.030258], [236.100388, 0.040801], [237.101624, 0.042566], [238.114029, 0.034439], [248.102768, 0.025365], [249.105194, 0.02935], [250.114731, 0.035599], [251.113831, 0.103511], [252.122757, 0.069105], [253.128708, 0.175317], [254.135254, 0.053572], [264.13382, 0.068002], [265.132812, 0.054462], [266.14267, 0.033242], [278.147491, 0.03159], [279.145599, 0.067749], [307.175964, 0.240328], [308.179169, 0.089377], [325.186768, 0.374396], [326.189575, 0.141954]], "ms2_explained_intensity": 0.101}, {"metadata": {"COMPOUND_NAME": "Quinidinone", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.178000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC2=C(N=CC=C2C([C@@]3([H])C[C@@H]4CCN3C[C@@H]4C=C)=O)C=C1", "INCHI": "InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474884", "EXTRACTSCAN": "325", "SCANS": "325", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "325", "FORMULA": "C20H22N2O2", "INCHIAUX": "SRFCUPVBYYAMIL-CKFHNAJUSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C@@][Branch1][C][H][C][C@@H1][C][C][N][Ring1][#Branch1][C][C@@H1][Ring1][=Branch1][C][=C][=O][C][=C][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-0a4i-0910000000-b4d7ac5ff438c22d1eb1"}, "peaks": [[101.039406, 0.053345], [103.054649, 0.101596], [105.070602, 0.053483], [106.066368, 0.050803], [107.073692, 0.042288], [108.081688, 0.358728], [108.088409, 0.05841], [110.097023, 0.04101], [115.055092, 0.137605], [116.026634, 0.040654], [117.05806, 0.096926], [120.081345, 0.049216], [121.089279, 0.058451], [122.097298, 0.09018], [129.05835, 0.090652], [130.066437, 0.063205], [134.097595, 0.037364], [136.113037, 0.219569], [136.12027, 0.048333], [140.050537, 0.164759], [142.066162, 0.08051], [143.037292, 0.106232], [143.074417, 0.124255], [144.082108, 0.043837], [145.053223, 0.072502], [145.065384, 0.057264], [154.066162, 0.154893], [155.074066, 0.060343], [156.069321, 0.056842], [157.053741, 0.129607], [158.061279, 1.0], [158.069977, 0.172702], [158.089767, 0.044917], [159.069305, 0.286037], [159.077911, 0.052188], [160.077057, 0.201482], [166.065979, 0.038372], [167.073822, 0.048204], [168.045929, 0.066131], [168.069412, 0.041137], [168.081528, 0.03555], [169.053741, 0.044692], [169.076706, 0.06657], [170.061813, 0.083612], [170.085648, 0.034726], [172.076996, 0.67409], [172.085617, 0.120271], [172.102448, 0.035251], [173.084869, 0.069593], [180.082306, 0.05172], [181.077728, 0.054171], [181.089417, 0.037281], [182.061813, 0.05228], [182.085388, 0.352082], [182.094482, 0.080353], [183.068954, 0.070287], [184.064926, 0.078586], [184.076172, 0.054157], [186.056366, 0.05988], [186.07959, 0.047196], [186.092072, 0.065977], [194.084793, 0.043479], [196.076828, 0.068518], [197.072006, 0.060668], [197.084747, 0.144738], [198.056458, 0.04885], [199.087708, 0.041571], [206.085449, 0.068585], [207.093842, 0.043238], [208.100693, 0.073335], [210.081314, 0.045258], [210.092575, 0.069971], [211.08815, 0.035669], [219.093521, 0.049403], [220.10144, 0.071726], [221.109451, 0.053126], [224.108704, 0.061665], [225.104019, 0.089866], [227.083038, 0.036845], [232.100922, 0.035773], [233.110535, 0.036482], [246.117264, 0.041164], [249.104294, 0.058747], [262.149292, 0.053018], [263.119263, 0.04963], [289.136658, 0.043388]], "ms2_explained_intensity": 0.8564}, {"metadata": {"COMPOUND_NAME": "Quinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "325.191000", "EXACTMASS": "324.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC2=C([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)C=CN=C2C=C1", "INCHI": "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474885", "EXTRACTSCAN": "326", "SCANS": "326", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "326", "FORMULA": "C20H24N2O2", "INCHIAUX": "LOUPRKONTZGTKE-WZBLMQSHSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-03k9-0900000000-e8734ddb4b57104b5732"}, "peaks": [[105.070068, 0.055538], [106.065338, 0.072835], [108.080772, 0.226565], [110.096573, 0.044972], [115.054245, 0.139183], [117.057251, 0.485388], [117.06472, 0.051231], [117.069511, 0.038433], [120.080757, 0.053137], [122.096115, 0.05975], [129.057419, 0.078295], [130.065491, 0.05408], [131.072845, 0.075077], [134.09642, 0.06404], [136.112091, 0.087437], [138.127991, 0.034632], [141.057159, 0.067232], [142.065277, 0.063556], [143.073288, 0.212016], [144.080643, 0.071966], [145.052292, 0.317786], [145.063065, 0.060404], [146.059982, 0.079276], [154.06543, 0.202048], [155.073013, 0.190397], [156.080414, 0.035871], [157.052353, 0.066558], [158.06015, 0.186909], [159.067932, 0.142119], [160.075775, 1.0], [160.08461, 0.116805], [166.064865, 0.047743], [166.122375, 0.056037], [167.072708, 0.16105], [168.0681, 0.041723], [168.081024, 0.04077], [169.052567, 0.147451], [170.06012, 0.114715], [171.068115, 0.066013], [172.07576, 0.59565], [172.084686, 0.066026], [173.083588, 0.107815], [174.054764, 0.217925], [174.091507, 0.053669], [180.080582, 0.055844], [181.088516, 0.052708], [182.060455, 0.082971], [183.067749, 0.159106], [184.075714, 0.173017], [186.09111, 0.205051], [186.101059, 0.030184], [188.070648, 0.118364], [189.078522, 0.057968], [193.088898, 0.033904], [196.0755, 0.06397], [197.083603, 0.058947], [198.091827, 0.116721], [200.070618, 0.036439], [202.086151, 0.04404], [204.081146, 0.031944], [210.091293, 0.089109], [211.086441, 0.038147], [214.086594, 0.03374], [220.076584, 0.029219], [224.106308, 0.051521], [237.101959, 0.039995], [248.106964, 0.032458], [251.117569, 0.076075]], "ms2_explained_intensity": 0.9652}, {"metadata": {"COMPOUND_NAME": "Raubasine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=CO[C@@H](C)[C@](C2)([H])[C@]1([H])C[C@@](N2CC3)([H])C4=C3C5=C(N4)C=CC=C5", "INCHI": "InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474886", "EXTRACTSCAN": "327", "SCANS": "327", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "327", "FORMULA": "C21H24N2O3", "INCHIAUX": "GRTOGORTSDXSFK-XJTZBENFSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][O][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][C][H][C@][Ring1][=Branch2][Branch1][C][H][C][C@@][Branch1][=Branch1][N][Ring1][#Branch1][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-f0b28e1017e808d3bc01"}, "peaks": [[115.051155, 0.125735], [116.054741, 0.033796], [117.064484, 0.176408], [118.06649, 0.028498], [127.05101, 0.102501], [128.054169, 0.060149], [129.063675, 0.027144], [130.062561, 0.038971], [143.069855, 0.1797], [144.077698, 1.0], [144.183731, 0.063944], [145.080643, 0.162747], [154.062195, 0.025495], [156.077164, 0.030393], [167.069702, 0.040714], [168.076843, 0.0308], [170.092987, 0.029396], [178.082687, 0.039843]], "ms2_explained_intensity": 0.7302}, {"metadata": {"COMPOUND_NAME": "Rauniticine oxindole A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.181000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(NC1=C2C=CC=C1)[C@@]32[C@]4([H])C[C@@]5([H])[C@@]([C@H](OC=C5C(OC)=O)C)([H])CN4CC3", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14+,18+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474887", "EXTRACTSCAN": "328", "SCANS": "328", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "328", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-PGOHFKEESA-N", "SELFIES": "[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch1][C@][Branch1][C][H][C][C@@][Branch1][C][H][C@@][Branch1][S][C@H1][Branch1][N][O][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C][N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-02al-0900000000-7578a2aa7e26391862f3"}, "peaks": [[105.069801, 0.034192], [106.065079, 0.024856], [108.080681, 0.16461], [115.054138, 0.263926], [115.060654, 0.033864], [116.04937, 0.038941], [117.057167, 0.255682], [117.064751, 0.031815], [118.065025, 0.16584], [118.072052, 0.025164], [124.039177, 0.056166], [130.065063, 0.084363], [132.044357, 0.381592], [132.051407, 0.045752], [132.080872, 0.619256], [132.08844, 0.055873], [132.09668, 0.043056], [132.106918, 0.044563], [140.049377, 0.05073], [142.065125, 0.574851], [142.072739, 0.051659], [142.081299, 0.035332], [142.092636, 0.033431], [145.052032, 0.029461], [158.059891, 0.044159], [160.075775, 1.0], [160.093903, 0.056445], [160.104813, 0.063114], [178.086044, 0.024611], [213.101959, 0.030723], [237.102066, 0.045942], [265.097015, 0.03094]], "ms2_explained_intensity": 0.9143}, {"metadata": {"COMPOUND_NAME": "Rauniticine oxindole B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.183000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(NC1=C2C=CC=C1)[C@]32[C@]4([H])C[C@@]5([H])[C@@]([C@H](OC=C5C(OC)=O)C)([H])CN4CC3", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14+,18+,21-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474888", "EXTRACTSCAN": "329", "SCANS": "329", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "329", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-FTHPTINMSA-N", "SELFIES": "[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch1][C@][Branch1][C][H][C][C@@][Branch1][C][H][C@@][Branch1][S][C@H1][Branch1][N][O][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][H][C][N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-01q9-0900000000-644028e8f800bee8ed2a"}, "peaks": [[104.049522, 0.026448], [105.069519, 0.028225], [106.065041, 0.027811], [108.044342, 0.028356], [108.080719, 0.11691], [109.052139, 0.058825], [115.054199, 0.229791], [115.061333, 0.035094], [116.049271, 0.038291], [117.057205, 0.175066], [117.064255, 0.028047], [118.065041, 0.192911], [118.072029, 0.027212], [122.023422, 0.025629], [124.039398, 0.143938], [128.049072, 0.044707], [130.065125, 0.22141], [130.072754, 0.034529], [132.044388, 0.497606], [132.051697, 0.073696], [132.080856, 0.670284], [132.087387, 0.095924], [132.106659, 0.045944], [139.03894, 0.074371], [140.049408, 0.042756], [142.06514, 0.605106], [142.072266, 0.078184], [142.092422, 0.031802], [144.044388, 0.033043], [144.080872, 0.067629], [145.052017, 0.025105], [146.060089, 0.033661], [154.064911, 0.032643], [158.059967, 0.125056], [159.067841, 0.051662], [159.091431, 0.037336], [160.075714, 1.0], [160.083344, 0.11109], [160.104675, 0.056084], [169.075912, 0.027273], [172.075668, 0.038293], [173.07103, 0.028322], [185.070847, 0.024545], [187.086472, 0.203581], [187.095566, 0.033195], [237.101395, 0.035756], [265.097015, 0.028565], [279.076233, 0.024975]], "ms2_explained_intensity": 0.944}, {"metadata": {"COMPOUND_NAME": "Rauvomitine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.254000", "EXACTMASS": "502.247", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])[C@]([C@@]4([C@H](OC(C5=CC(OC)=C(OC)C(OC)=C5)=O)[C@H]62)C[C@@H]6N3C\\1)([H])N(C)C7=C4C=CC=C7", "INCHI": "InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6-/t18-,21-,22-,25-,27-,28+,30+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474890", "EXTRACTSCAN": "331", "SCANS": "331", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "331", "FORMULA": "C30H34N2O5", "INCHIAUX": "JHWXXJLDNKFDNH-OGWDYSPGSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C@][Branch2][Branch1][Ring1][C@@][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][O][O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=O][C@@H1][Ring2][Ring1][#Branch1][C][C@@H1][Ring1][Ring1][N][Ring2][Ring1][Branch2][C][-\\Ring2][Ring1][N][Branch1][C][H][N][Branch1][C][C][C][=C][Ring2][Ring1][O][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0f6t-0910030000-f07290442f71800315ed"}, "peaks": [[108.083763, 0.072106], [109.06958, 0.053639], [120.084557, 0.026552], [122.040161, 0.054613], [124.055954, 0.078894], [130.069565, 0.038967], [131.07814, 0.024546], [132.084717, 0.02825], [134.100235, 0.027209], [135.047928, 0.032053], [137.028076, 0.037597], [139.079453, 0.114037], [144.084915, 0.115207], [145.0905, 0.029973], [146.100174, 0.044777], [151.043335, 0.045592], [152.050949, 0.181289], [158.100418, 0.051884], [167.075699, 0.167614], [168.082428, 0.054275], [170.100388, 0.06016], [181.092484, 0.033432], [182.100525, 0.129295], [183.104568, 0.038708], [184.115479, 0.048203], [194.100784, 0.044237], [195.069916, 1.0], [196.074142, 0.142742], [218.100616, 0.025289], [220.115479, 0.040475], [232.114822, 0.027202], [233.119461, 0.032291], [234.129837, 0.028907], [246.130371, 0.025473], [247.130005, 0.03131], [248.144165, 0.034198], [263.158875, 0.053931], [291.189972, 0.056907], [503.258362, 0.637278], [504.26181, 0.308374], [505.264404, 0.064666]], "ms2_explained_intensity": 0.1748}, {"metadata": {"COMPOUND_NAME": "N4-methylrauvoxinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "443.217000", "EXACTMASS": "443.218", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C([C@@]1(C2=C3)[C@](C4)([H])[N+](CC1)(C)C[C@]5([H])[C@@]4([H])C(C(OC)=O)=CO[C@H]5C)NC2=CC(OC)=C3OC", "INCHI": "InChI=1S/C24H30N2O6/c1-13-15-11-26(2)7-6-24(21(26)8-14(15)16(12-32-13)22(27)31-5)17-9-19(29-3)20(30-4)10-18(17)25-23(24)28/h9-10,12-15,21H,6-8,11H2,1-5H3/p+1/t13-,14-,15-,21+,24-,26?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474891", "EXTRACTSCAN": "332", "SCANS": "332", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "332", "FORMULA": "C24H31N2O6+", "INCHIAUX": "INMVRXWOMHALSO-PHFIUGQGSA-O", "SELFIES": "[O][=C][Branch2][Ring2][P][C@@][Branch1][Ring1][C][=C][C@][Branch1][C][C][Branch1][C][H][N+1][Branch1][Branch1][C][C][Ring1][=Branch2][Branch1][C][C][C][C@][Branch1][C][H][C@@][Ring1][#Branch2][Branch1][C][H][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][C@H1][Ring1][N][C][N][C][Ring2][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C]", "SPLASH": "splash10-00no-0591200000-898b6fb19dd714b7aad4"}, "peaks": [[106.065353, 0.028404], [107.049019, 0.03334], [108.080528, 0.058789], [109.028259, 0.037659], [109.064598, 0.033219], [112.111824, 0.06475], [120.080887, 0.050837], [122.059875, 0.22869], [122.067184, 0.035463], [122.096382, 0.24175], [122.103645, 0.045139], [123.067734, 0.418213], [123.075241, 0.072935], [124.075684, 0.144082], [124.112091, 0.029866], [134.096283, 0.036878], [136.039001, 0.040208], [136.075439, 0.033628], [136.112411, 0.029437], [138.05484, 0.123317], [139.038986, 0.249337], [139.046768, 0.04464], [146.059967, 0.106604], [147.06781, 0.053392], [148.075577, 0.071387], [150.05481, 0.092036], [150.09111, 0.041225], [151.063004, 0.066899], [152.070557, 0.132637], [152.078369, 0.031698], [154.085846, 0.053816], [157.052185, 0.033344], [158.06012, 0.063615], [160.039398, 0.038137], [160.075272, 0.062443], [161.08371, 0.039122], [162.055084, 0.032883], [162.091141, 0.033104], [164.070496, 0.041325], [164.107056, 0.053963], [165.078537, 0.048709], [166.08606, 0.178663], [166.094467, 0.035406], [168.101807, 0.05014], [170.05986, 0.028675], [174.055023, 0.12411], [175.062744, 0.103798], [176.070541, 0.104445], [178.04982, 0.02823], [178.086273, 0.082067], [180.10199, 0.080058], [182.08136, 0.037181], [184.075638, 0.036137], [186.054657, 0.044602], [187.062698, 0.057285], [188.070129, 0.07748], [189.078598, 0.08018], [190.049927, 0.074672], [190.08606, 0.393194], [190.094681, 0.063302], [192.065506, 0.18323], [192.101456, 0.197017], [192.110809, 0.039023], [193.084549, 0.027586], [194.11731, 0.037781], [196.13298, 0.02693], [199.063049, 0.030245], [200.070892, 0.039475], [201.078201, 0.028605], [202.049515, 0.040645], [202.086121, 0.067583], [203.05777, 0.117901], [203.081207, 0.061728], [203.092422, 0.041], [204.065369, 0.391731], [204.074539, 0.069702], [204.101669, 0.079541], [205.072937, 0.144001], [205.081787, 0.031829], [206.081146, 0.066706], [208.096558, 0.035774], [210.11235, 0.075177], [212.069641, 0.026889], [213.078003, 0.049428], [214.085922, 0.080334], [215.081604, 0.042533], [215.093094, 0.062193], [216.065414, 0.070229], [216.088608, 0.064344], [216.10083, 0.043152], [217.072891, 0.040886], [217.097092, 0.065234], [218.080933, 0.858484], [218.090485, 0.143936], [218.116165, 0.065768], [219.088638, 0.273068], [219.098068, 0.062452], [220.09642, 0.143739], [220.105194, 0.029243], [222.112076, 0.03788], [224.128036, 0.20755], [224.137299, 0.043691], [226.086014, 0.046168], [228.065613, 0.059059], [228.08963, 0.036925], [228.101242, 0.060149], [229.072815, 0.027607], [229.097092, 0.064526], [230.081375, 0.106241], [230.104889, 0.492483], [230.115692, 0.124805], [230.127975, 0.03291], [231.076157, 0.074479], [231.088379, 0.05881], [232.096741, 0.480339], [232.120728, 0.032673], [232.131912, 0.038418], [233.092255, 0.051667], [233.128525, 0.047863], [238.143326, 0.040574], [240.065735, 0.034921], [241.073166, 0.042996], [241.096283, 0.027563], [242.080917, 0.066196], [243.076447, 0.043657], [243.087814, 0.031769], [244.096451, 0.125402], [244.107086, 0.027782], [245.091965, 0.140043], [245.1035, 0.08349], [246.099228, 0.068625], [246.111954, 0.340171], [246.122375, 0.065527], [247.10733, 0.085471], [254.080795, 0.044777], [255.11235, 0.026918], [256.060303, 0.075287], [256.096466, 0.065336], [257.068176, 0.027128], [258.112396, 0.048331], [259.107635, 0.171264], [259.118561, 0.030712], [261.122986, 0.30617], [261.132294, 0.071138], [269.068054, 0.042237], [270.075745, 0.050285], [270.112335, 0.048296], [271.108704, 0.029245], [272.091522, 0.070619], [273.123077, 0.039035], [282.075989, 0.033915], [282.135651, 0.030683], [283.107178, 0.060754], [284.05484, 0.044925], [285.062622, 0.032308], [285.122986, 0.03707], [287.139038, 0.033166], [289.154541, 0.068246], [295.107574, 0.028587], [297.123169, 0.033328], [298.07077, 0.103798], [298.107239, 0.044283], [299.138336, 0.069735], [300.086853, 0.108879], [311.138641, 0.046409], [313.154175, 0.047828], [315.170776, 0.030185], [325.155151, 0.036603], [326.102234, 0.114067], [326.11322, 0.031406], [327.133698, 0.037888], [337.154297, 0.027098], [341.11264, 0.031835], [355.128906, 0.075774], [355.165375, 0.037415], [383.196106, 0.04216], [385.175476, 0.542711], [385.187469, 0.107154], [385.212921, 0.02963], [399.191559, 0.220124], [399.203461, 0.053092], [411.191437, 0.040836], [413.170105, 0.266806], [413.182495, 0.070476], [415.222046, 0.032799], [427.186249, 1.0], [427.224457, 0.058458], [443.217438, 0.611439], [443.257111, 0.035068]]}, {"metadata": {"COMPOUND_NAME": "Rescinnamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "635.296000", "EXACTMASS": "634.289", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC1=CC(N2)=C(C(CCN3C4)=C2[C@@]3([H])C[C@@]5([H])[C@]4([H])C[C@@H](OC(/C([H])=C([H])/C6=CC(OC)=C(OC)C(OC)=C6)=O)[C@H](OC)[C@H]5C(OC)=O)C=C1", "INCHI": "InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474892", "EXTRACTSCAN": "333", "SCANS": "333", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "333", "FORMULA": "C35H42N2O9", "INCHIAUX": "SZLZWPPUNLXJEA-QEGASFHISA-N", "SELFIES": "[C][O][C][=C][C][Branch1][C][N][=C][Branch2][#Branch1][C][C][Branch1][Branch1][C][C][N][C][=C][Ring1][Branch2][C@@][Ring1][Ring2][Branch1][C][H][C][C@@][Branch1][C][H][C@][Ring1][Branch2][Branch1][C][H][C][C@@H1][Branch2][Ring2][Ring1][O][C][Branch2][Ring1][=N][/C][Branch1][C][H][=C][Branch1][C][H][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=O][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring1][=N][C][Branch1][Ring1][O][C][=O][C][=C][Ring2][Ring2][P]", "SPLASH": "splash10-00di-0970000000-ad21450e4ba3eb0064f4"}, "peaks": [[147.044266, 0.034326], [159.06813, 0.030918], [160.075729, 0.029117], [162.067856, 0.07112], [163.039368, 0.032663], [174.091705, 0.51578], [174.100677, 0.068784], [178.062683, 0.060525], [189.054871, 0.028587], [190.062714, 0.365341], [190.071457, 0.047485], [191.034073, 0.065699], [192.102264, 0.044645], [193.086182, 0.256861], [193.095078, 0.037376], [200.107376, 0.028344], [206.057602, 0.121114], [221.081192, 1.0], [221.090897, 0.102527], [221.115707, 0.045319], [236.128372, 0.050785], [365.186157, 0.070139], [397.21225, 0.06198]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Reserpiline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "413.207000", "EXACTMASS": "412.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=CO[C@@H](C)[C@@](C2)([H])[C@]1([H])C[C@](N2CC3)([H])C4=C3C5=C(N4)C=C(OC)C(OC)=C5", "INCHI": "InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474893", "EXTRACTSCAN": "334", "SCANS": "334", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "334", "FORMULA": "C23H28N2O5", "INCHIAUX": "FGWJRZQNNZVCHR-BCRCDCHUSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][O][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][H][C@][Ring1][=Branch2][Branch1][C][H][C][C@][Branch1][=Branch1][N][Ring1][#Branch1][C][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O]", "SPLASH": "splash10-0uk9-0940000000-9add19a1798bb54520d4"}, "peaks": [[115.04599, 0.068899], [117.051697, 0.041634], [118.056763, 0.027516], [130.056656, 0.111381], [131.062271, 0.036299], [132.071732, 0.056775], [142.05629, 0.050023], [143.063995, 0.104477], [144.071259, 0.109558], [146.051971, 0.123561], [147.056366, 0.025193], [158.051422, 0.233584], [159.057419, 0.080872], [160.066757, 0.379792], [161.07045, 0.062886], [162.081253, 0.035386], [171.058411, 0.036537], [172.065857, 0.063973], [173.074493, 0.38593], [174.046463, 0.035584], [174.064056, 0.059158], [174.074463, 0.043546], [188.061478, 0.169744], [189.068771, 0.197286], [190.075455, 0.080301], [204.092651, 1.0], [204.22023, 0.028727], [205.095917, 0.175304], [222.103058, 0.116671], [230.107101, 0.025515]], "ms2_explained_intensity": 0.5021}, {"metadata": {"COMPOUND_NAME": "Reserpine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "609.281000", "EXACTMASS": "608.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](OC)[C@H](OC(C3=CC(OC)=C(OC)C(OC)=C3)=O)C4)([H])[C@@]4([H])C1)C5=C2C6=C(N5)C=C(OC)C=C6", "INCHI": "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474894", "EXTRACTSCAN": "335", "SCANS": "335", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "335", "FORMULA": "C33H40N2O9", "INCHIAUX": "QEVHRUUCFGRFIF-MDEJGZGSSA-N", "SELFIES": "[H][C@@][Branch1][Ring2][N][C][C][Branch2][Branch1][S][C][C@@][Branch2][Ring2][=C][C@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][Ring1][O][C][C@H1][Branch2][Ring1][O][O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=O][C][Branch1][C][H][C@@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring2][C][C][=C][Ring2][Ring2][C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2]", "SPLASH": "splash10-00dj-0900000000-1cfc9646fe4aefc2da5d"}, "peaks": [[109.026695, 0.029541], [109.063118, 0.065411], [111.042511, 0.025791], [115.052887, 0.072208], [117.061813, 0.047254], [118.062767, 0.032742], [120.079491, 0.025127], [121.026993, 0.030778], [121.061493, 0.028095], [122.035332, 0.060572], [124.051102, 0.078659], [130.063889, 0.161728], [131.071533, 0.315779], [132.076614, 0.053669], [137.021942, 0.046176], [139.073868, 0.116674], [142.063293, 0.043394], [143.071289, 0.200029], [144.078644, 0.078786], [146.059235, 0.033708], [147.07605, 0.048161], [148.07457, 0.039404], [151.038605, 0.049393], [152.045502, 0.191231], [158.060959, 0.03776], [159.066772, 0.358559], [160.074097, 0.107352], [161.081665, 0.03579], [167.06955, 0.109007], [172.074844, 0.036275], [173.082489, 0.052044], [174.090042, 1.0], [175.092316, 0.040993], [184.075119, 0.027154], [186.089157, 0.040249], [188.104904, 0.038734], [192.100266, 0.058851], [195.064011, 0.926125], [196.069519, 0.046954], [198.0896, 0.028286], [199.091248, 0.031382], [200.104355, 0.040485], [204.098999, 0.027261], [210.090073, 0.026288], [236.125412, 0.054583], [237.109406, 0.02466], [251.116348, 0.045004], [262.120544, 0.025921], [365.182739, 0.04051], [397.20871, 0.044442]], "ms2_explained_intensity": 0.887}, {"metadata": {"COMPOUND_NAME": "Retuline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.207000", "EXACTMASS": "338.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]1([C@@H](CO)[C@H](/C(C2)=C\\C)C[C@@H]3N2CC4)[C@]34C5=CC=CC=C5N1C(C)=O", "INCHI": "InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16-,19-,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474895", "EXTRACTSCAN": "336", "SCANS": "336", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "336", "FORMULA": "C21H26N2O2", "INCHIAUX": "IJTKEUDLEABZCZ-SEACFGBCSA-N", "SELFIES": "[H][C@][Branch2][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch1][/C][Branch1][C][C][=C][\\C][C][C@@H1][N][Ring1][=Branch1][C][C][C@][Ring1][Branch1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][Branch1][C][C][=O]", "SPLASH": "splash10-0006-0921000000-3acde087ecdfe03ab801"}, "peaks": [[103.054573, 0.047359], [105.070129, 0.051305], [106.065689, 0.166285], [107.076042, 0.02977], [108.081238, 0.322648], [109.09639, 0.024824], [115.054405, 0.107556], [116.058479, 0.036111], [117.066841, 0.160737], [118.066193, 0.104713], [119.084946, 0.07742], [120.082283, 0.051039], [127.054253, 0.077065], [128.057831, 0.067448], [129.068054, 0.051081], [130.065552, 0.315719], [131.073944, 0.066458], [132.080978, 0.080225], [134.096863, 0.026116], [136.112137, 0.045999], [142.06842, 0.036494], [143.073669, 0.16632], [144.081345, 1.0], [144.186798, 0.035504], [145.085236, 0.145086], [148.111649, 0.059162], [154.065948, 0.057836], [155.072418, 0.026238], [156.080627, 0.082715], [157.088074, 0.042797], [158.094513, 0.060316], [159.093735, 0.04829], [167.073532, 0.136325], [168.080551, 0.185376], [169.082275, 0.071647], [170.0952, 0.041882], [171.094696, 0.050971], [180.080933, 0.175106], [181.087372, 0.091693], [182.095581, 0.08818], [183.098587, 0.029777], [186.094299, 0.050713], [191.075592, 0.026629], [192.081406, 0.035303], [193.088684, 0.062231], [194.096649, 0.134475], [195.101089, 0.065077], [196.110641, 0.047726], [198.126373, 0.027399], [204.081573, 0.083144], [205.088303, 0.065397], [206.095795, 0.092708], [207.10199, 0.061946], [208.110992, 0.077014], [209.115662, 0.036126], [210.125656, 0.047368], [217.089081, 0.055905], [218.096283, 0.084436], [219.103119, 0.060617], [220.11142, 0.093697], [221.117401, 0.061167], [222.124451, 0.039522], [232.111786, 0.06096], [233.117065, 0.042513], [234.127686, 0.08631], [235.131165, 0.037871], [236.143021, 0.099463], [237.146393, 0.024677], [246.126877, 0.032341], [247.133148, 0.040267], [250.157776, 0.053297], [262.158875, 0.068328], [263.159668, 0.025651], [279.18512, 0.037071], [321.196167, 0.076306], [322.198975, 0.025387], [339.207214, 0.527001], [340.210052, 0.174094]], "ms2_explained_intensity": 0.7476}, {"metadata": {"COMPOUND_NAME": "Rhazimal", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "351.171000", "EXACTMASS": "350.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C/1\\CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@]4(C=O)C(=O)OC", "INCHI": "InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,12,15,17H,8-11H2,1-2H3/b13-3+/t15-,17-,20+,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474896", "EXTRACTSCAN": "337", "SCANS": "337", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "337", "FORMULA": "C21H22N2O3", "INCHIAUX": "NOKTUSVPNZHPFL-ICUSHYPNSA-N", "SELFIES": "[C][/C][=C][\\C][N][C][C][C@@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][C@@H1][Ring1][=N][C][C@@H1][/-Ring1][P][C@][Ring1][=N][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-0pvi-0980000000-f737456048c8b655cdd4"}, "peaks": [[103.053894, 0.105217], [105.069801, 0.075544], [106.065048, 0.182265], [107.04908, 0.066617], [107.073128, 0.062556], [108.080948, 0.173661], [115.054375, 0.108872], [117.057266, 0.085999], [117.070518, 0.063721], [120.080826, 0.137559], [122.096817, 0.095842], [127.054344, 0.092827], [128.049759, 0.070012], [128.061386, 0.304033], [128.06958, 0.056493], [129.070053, 0.862001], [129.077332, 0.177532], [130.065216, 0.256134], [130.072693, 0.053288], [132.080673, 0.061701], [139.053818, 0.09054], [142.065231, 0.105432], [143.073181, 0.142146], [144.080734, 0.334967], [144.088226, 0.062007], [148.075363, 0.069543], [154.065323, 0.508713], [154.073273, 0.110961], [155.073227, 0.245546], [155.081482, 0.056923], [156.080719, 1.0], [158.097351, 0.071268], [160.074219, 0.05811], [166.065536, 0.383495], [166.074173, 0.077503], [166.087296, 0.055068], [167.072937, 0.481018], [167.081985, 0.103063], [168.080841, 0.382279], [168.08934, 0.084731], [169.076157, 0.173049], [169.086304, 0.061418], [170.060562, 0.073401], [170.096191, 0.069268], [179.072662, 0.066403], [180.080795, 0.435688], [180.089523, 0.104168], [180.102722, 0.053778], [181.075775, 0.084703], [181.088104, 0.136769], [182.083908, 0.120089], [182.095352, 0.092786], [183.067505, 0.137748], [183.091553, 0.141052], [184.075562, 0.343644], [184.086166, 0.059144], [184.099609, 0.050223], [191.072861, 0.261048], [191.083267, 0.064369], [192.080582, 0.178191], [193.052658, 0.050788], [193.088303, 0.182711], [193.097031, 0.05013], [194.060715, 0.130975], [194.095947, 0.177704], [202.086136, 0.049663], [204.080811, 0.679553], [205.088638, 0.45245], [205.098206, 0.102236], [206.083298, 0.079248], [206.096497, 0.505144], [206.105667, 0.111824], [207.091568, 0.086977], [207.104095, 0.11546], [208.100082, 0.075441], [208.111694, 0.130705], [216.080551, 0.097795], [217.088562, 0.701504], [217.0979, 0.161442], [218.096497, 0.743952], [218.105469, 0.13419], [219.091537, 0.199499], [219.104263, 0.319407], [219.113678, 0.083905], [220.076569, 0.085871], [220.099472, 0.078912], [220.112076, 0.289515], [220.122971, 0.056328], [221.107285, 0.115267], [221.118698, 0.06708], [229.088058, 0.058966], [230.095947, 0.285937], [230.106186, 0.07603], [231.104141, 0.202096], [232.099655, 0.078683], [232.112366, 0.572511], [232.120575, 0.136661], [233.083557, 0.074019], [233.106918, 0.252757], [233.118027, 0.094438], [234.091919, 0.100223], [234.115021, 0.204117], [234.127625, 0.387961], [234.138809, 0.081914], [235.12326, 0.070325], [244.11116, 0.114374], [245.107925, 0.068375], [246.091797, 0.0962], [246.115219, 0.05054], [246.127518, 0.094398], [247.099533, 0.059224], [247.123047, 0.293402], [247.133118, 0.073596], [248.130478, 0.049517], [249.138519, 0.149086], [250.122513, 0.052409], [257.10791, 0.074128], [258.115509, 0.049298], [261.138458, 0.056863], [262.122162, 0.057273], [263.154083, 0.07374], [264.099823, 0.051174], [273.138672, 0.062463]], "ms2_explained_intensity": 0.9971}, {"metadata": {"COMPOUND_NAME": "Rhazimol", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@H]2C(C(OC)=O)(CO)[C@@]34C([C@@](C2)([H])N(CC4)C\\1)=NC5=CC=CC=C35", "INCHI": "InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474897", "EXTRACTSCAN": "338", "SCANS": "338", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "338", "FORMULA": "C21H24N2O3", "INCHIAUX": "XLHUHYFKFFGUFE-AMDCCRFKSA-N", "SELFIES": "[C][/C][=C][C@H1][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][Ring1][C][O][C@][C][Branch2][Ring1][Branch1][C@@][Branch1][Ring2][C][Ring1][N][Branch1][C][H][N][Branch1][Branch1][C][C][Ring1][Branch2][C][-\\Ring2][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]", "SPLASH": "splash10-0159-0980000000-e94f7e56d485011b20b2"}, "peaks": [[103.054428, 0.065845], [105.07016, 0.126225], [105.076569, 0.030022], [106.065285, 0.091496], [107.072487, 0.075111], [108.080727, 0.086345], [115.054008, 0.146336], [115.062172, 0.030234], [117.057518, 0.145724], [117.070381, 0.11733], [117.077835, 0.034645], [118.065804, 0.068827], [120.081116, 0.128021], [122.096848, 0.121751], [122.104538, 0.035547], [127.054222, 0.110649], [128.049393, 0.056762], [128.061432, 0.111029], [128.069, 0.031963], [129.07019, 0.333513], [129.077423, 0.071662], [130.065567, 0.512203], [132.081253, 0.078179], [139.054092, 0.048558], [141.070343, 0.036299], [142.065384, 0.09887], [143.073273, 0.35484], [143.081818, 0.088376], [144.081009, 0.435651], [144.089279, 0.084198], [148.075989, 0.042772], [152.062286, 0.037737], [153.058258, 0.037226], [154.065201, 0.453788], [154.073517, 0.112781], [154.08548, 0.03459], [155.073181, 0.105571], [156.081146, 0.47065], [156.090195, 0.090617], [157.089142, 0.08428], [158.060104, 0.077254], [158.065948, 0.030147], [158.096634, 0.432499], [158.105743, 0.092034], [160.075378, 0.231626], [160.084824, 0.053901], [165.068634, 0.046581], [166.065262, 0.356774], [166.074844, 0.094255], [166.08699, 0.032207], [167.073364, 1.0], [167.093689, 0.03702], [167.102325, 0.037707], [168.080933, 0.884924], [168.089966, 0.188516], [168.101227, 0.054257], [168.110718, 0.044404], [169.088074, 0.127647], [169.098877, 0.031665], [170.061005, 0.088553], [170.097, 0.069955], [171.091583, 0.069219], [172.113556, 0.03571], [178.077667, 0.043183], [179.073074, 0.083792], [179.08519, 0.047932], [180.081116, 0.807824], [180.101852, 0.035244], [180.111969, 0.033393], [181.088409, 0.244989], [181.096558, 0.073522], [182.095856, 0.154358], [182.106415, 0.037082], [183.091797, 0.109582], [183.101303, 0.032442], [184.076447, 0.158476], [184.099503, 0.098677], [184.107147, 0.032874], [184.111511, 0.036033], [186.091324, 0.065768], [190.066528, 0.036009], [191.073227, 0.209205], [191.082596, 0.049679], [192.080826, 0.296279], [193.076111, 0.033609], [193.088928, 0.319884], [193.098038, 0.076019], [194.060074, 0.266182], [194.069138, 0.062543], [194.096893, 0.44946], [194.10556, 0.079693], [195.091217, 0.088697], [196.076248, 0.066515], [196.111832, 0.038799], [197.106842, 0.06021], [198.089691, 0.031215], [200.107666, 0.121532], [200.118301, 0.032289], [201.113815, 0.041085], [201.118134, 0.033435], [203.084274, 0.037838], [204.080902, 0.59955], [205.089172, 0.415937], [206.084229, 0.112917], [206.096786, 0.705816], [206.105682, 0.146645], [206.119293, 0.037788], [207.104477, 0.246721], [208.076126, 0.098597], [208.100006, 0.144542], [208.111954, 0.276702], [208.123108, 0.053738], [210.091583, 0.041736], [211.086182, 0.030717], [216.080536, 0.058959], [217.089127, 0.669281], [217.099319, 0.123182], [218.096848, 0.454875], [218.107101, 0.104999], [219.103546, 0.273825], [219.115189, 0.060205], [220.07605, 0.130701], [220.088043, 0.030036], [220.100281, 0.105222], [220.112534, 0.435271], [220.124054, 0.095137], [221.082626, 0.059469], [221.107742, 0.306177], [221.118637, 0.130798], [221.129715, 0.038944], [222.09111, 0.055223], [222.127945, 0.115349], [222.137161, 0.032575], [230.09697, 0.329702], [230.107864, 0.063229], [231.104187, 0.544171], [232.076035, 0.046807], [232.11235, 0.303028], [232.1259, 0.042156], [233.084351, 0.069673], [233.118866, 0.106838], [234.07962, 0.029545], [234.091705, 0.128836], [234.115448, 0.177606], [234.127777, 0.419198], [234.138733, 0.093424], [234.152893, 0.028971], [235.086182, 0.064399], [235.094391, 0.041645], [235.12323, 0.243512], [236.071228, 0.029016], [236.107605, 0.065657], [236.143692, 0.037905], [238.087646, 0.088912], [242.097076, 0.051734], [243.103088, 0.040467], [243.109253, 0.030978], [244.111588, 0.101503], [245.106995, 0.119712], [245.118591, 0.064442], [246.09166, 0.085587], [246.115814, 0.056523], [246.128204, 0.217923], [246.136337, 0.038885], [247.099686, 0.049726], [247.123001, 0.162258], [247.134384, 0.05335], [248.107727, 0.101162], [248.131409, 0.056409], [248.142746, 0.036319], [249.102829, 0.062283], [249.115097, 0.047005], [249.138626, 0.217969], [249.145157, 0.077213], [249.15094, 0.050948], [250.087799, 0.042042], [250.122498, 0.080789], [251.094604, 0.054002], [258.092377, 0.072616], [258.118042, 0.032452], [259.095612, 0.037518], [259.122803, 0.106152], [259.131714, 0.032105], [260.107483, 0.038814], [260.129669, 0.062234], [261.1026, 0.04693], [261.139221, 0.088002], [262.120911, 0.04668], [263.117676, 0.032332], [263.155334, 0.067706], [264.102142, 0.088339], [264.137726, 0.055728], [266.117828, 0.080431], [266.127258, 0.033702], [273.103363, 0.037887], [275.119019, 0.02897], [275.156921, 0.040041], [277.133392, 0.038665], [291.150299, 0.094033]], "ms2_explained_intensity": 0.9761}, {"metadata": {"COMPOUND_NAME": "Rhazinilam", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "295.181000", "EXACTMASS": "294.173", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1(CCC2=O)CCCN3C=CC(C4=CC=CC=C4N2)=C13", "INCHI": "InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)/t19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474898", "EXTRACTSCAN": "339", "SCANS": "339", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "339", "FORMULA": "C19H22N2O", "INCHIAUX": "VLQAFTDOIRUYSZ-LJQANCHMSA-N", "SELFIES": "[C][C][C@][Branch1][Branch1][C][C][C][=O][C][C][C][N][C][=C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][=C][Ring2][Ring1][Ring2][Ring1][N]", "SPLASH": "splash10-00sj-0940000000-6044eb4bd75f4b29ce7c"}, "peaks": [[103.05407, 0.062427], [105.069221, 0.043576], [106.064766, 0.09354], [107.085045, 0.024901], [108.080383, 0.038321], [109.064674, 0.040503], [109.100853, 0.060438], [115.053886, 0.359235], [115.060738, 0.030748], [117.069099, 0.091004], [117.076225, 0.028903], [118.064796, 0.135691], [119.085266, 0.03905], [120.080505, 0.068341], [127.053841, 0.196544], [127.061234, 0.04663], [128.049515, 0.051087], [128.061462, 0.029076], [129.056885, 0.040043], [129.069534, 0.056084], [130.064804, 1.0], [130.072266, 0.202009], [130.086609, 0.047705], [132.080322, 0.162217], [132.088425, 0.033206], [137.095703, 0.093909], [140.048538, 0.032948], [142.064651, 0.111116], [143.072464, 0.164754], [143.080368, 0.035695], [144.080292, 0.381569], [144.088379, 0.136858], [154.064682, 0.469153], [154.072601, 0.172862], [156.080215, 0.088197], [157.075867, 0.069159], [158.083725, 0.107117], [158.093201, 0.02975], [159.091187, 0.024751], [166.064423, 0.03514], [167.072678, 0.464455], [167.081207, 0.042194], [168.080246, 0.138636], [168.088531, 0.035683], [169.084747, 0.053357], [170.095749, 0.044729], [171.091217, 0.255216], [171.099503, 0.057884], [180.080322, 0.146901], [180.088409, 0.035549], [181.075592, 0.066204], [181.087799, 0.053876], [182.083572, 0.165226], [182.095123, 0.073238], [183.091141, 0.13472], [183.100479, 0.034316], [184.098755, 0.032834], [191.072342, 0.027908], [192.079865, 0.054076], [193.087891, 0.056723], [194.083542, 0.027747], [194.095932, 0.100714], [194.105545, 0.024911], [195.091324, 0.372289], [195.10025, 0.079605], [196.10968, 0.026558], [197.106827, 0.061945], [204.079941, 0.057268], [205.075073, 0.026111], [205.087799, 0.027688], [206.083008, 0.083431], [206.095444, 0.091975], [207.091537, 0.108902], [207.102631, 0.051389], [208.099014, 0.067045], [208.110657, 0.053697], [209.106918, 0.46243], [209.115707, 0.208528], [218.09552, 0.029136], [219.09108, 0.246205], [219.10112, 0.071521], [220.098587, 0.113943], [220.110306, 0.068431], [221.106613, 0.119729], [221.116135, 0.038201], [222.114807, 0.084734], [222.12558, 0.039769], [223.122406, 0.425419], [223.13089, 0.095192], [225.138321, 0.06835], [230.095596, 0.042597], [232.098999, 0.053985], [232.10965, 0.032794], [233.106674, 0.12047], [233.116989, 0.025373], [235.122421, 0.026771], [237.102173, 0.107798], [237.138077, 0.222008], [237.147995, 0.047384], [246.115158, 0.029392], [247.122589, 0.391598], [261.138275, 0.061622], [265.132996, 0.14618], [265.142883, 0.041301]], "ms2_explained_intensity": 0.8521}, {"metadata": {"COMPOUND_NAME": "Sandwicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "327.206000", "EXACTMASS": "326.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@H]1[C@H](N2C3CC1C4C2CC5([C@H]4O)C3N(C6=CC=CC=C56)C)O", "INCHI": "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14?,15?,16?,17?,18-,19+,20?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474899", "EXTRACTSCAN": "340", "SCANS": "340", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "340", "FORMULA": "C20H26N2O2", "INCHIAUX": "CJDRUOGAGYHKKD-FDTOKCGCSA-N", "SELFIES": "[C][C][C@@H1][C@H1][Branch2][Ring2][Ring2][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][Branch1][Branch1][C@H1][Ring1][Branch1][O][C][Ring1][#Branch2][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][O]", "SPLASH": "splash10-05nf-0920000000-892eb7e9796db9f1ac51"}, "peaks": [[105.069557, 0.049156], [106.065155, 0.08931], [107.072807, 0.025154], [108.080711, 0.066115], [109.064697, 0.028214], [110.096146, 0.07123], [115.054199, 0.033711], [117.057526, 0.047132], [117.069321, 0.030278], [118.06498, 0.084505], [119.07296, 0.032628], [120.080765, 0.053984], [130.064819, 0.152867], [131.072906, 0.106738], [132.080444, 0.100365], [134.096466, 0.043373], [138.091568, 0.027041], [142.065521, 0.024704], [143.072861, 0.139983], [144.080643, 1.0], [144.088379, 0.140629], [144.108383, 0.115721], [154.065109, 0.025968], [156.08075, 0.059027], [157.088547, 0.159974], [157.097198, 0.031264], [158.096329, 0.701496], [158.104218, 0.101455], [158.125366, 0.031649], [167.072769, 0.24237], [167.081955, 0.042269], [168.080704, 0.286245], [168.089203, 0.051706], [169.088531, 0.605611], [169.097061, 0.091961], [169.11824, 0.026231], [170.096191, 0.153255], [170.104706, 0.028547], [171.103775, 0.033301], [172.075546, 0.038317], [172.111984, 0.051338], [180.080612, 0.097963], [181.088242, 0.206175], [181.097488, 0.03512], [182.096313, 0.383401], [182.105011, 0.24402], [182.127609, 0.052107], [185.107269, 0.058647], [193.08815, 0.066491], [194.096252, 0.364905], [194.105621, 0.064057], [195.103912, 0.11529], [196.111847, 0.108037], [196.121109, 0.037364], [197.107193, 0.037114], [204.080734, 0.066818], [205.088669, 0.119857], [206.096069, 0.046074], [207.104141, 0.104155], [208.112091, 0.182906], [208.121063, 0.027024], [210.091476, 0.025995], [210.127777, 0.171605], [210.13707, 0.04194], [212.106979, 0.024764], [218.096161, 0.083028], [219.104462, 0.038239], [220.111755, 0.288283], [220.121307, 0.126171], [221.106689, 0.071689], [223.122345, 0.065304], [223.134766, 0.062947], [231.104294, 0.050373], [232.11116, 0.031827], [233.119736, 0.033882], [234.12764, 0.044766], [235.122787, 0.047257], [236.107101, 0.027958], [236.143234, 0.108248], [236.154007, 0.048576], [237.138351, 0.062106], [238.122833, 0.029809], [239.154327, 0.070396], [261.138245, 0.050258], [327.206421, 0.02983]], "ms2_explained_intensity": 0.9725}, {"metadata": {"COMPOUND_NAME": "Sempervirine-chlorhydrate", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "273.138000", "EXACTMASS": "272.131", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1", "INCHI": "InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474900", "EXTRACTSCAN": "341", "SCANS": "341", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "341", "FORMULA": "C19H16N2", "INCHIAUX": "UQVUEULZDJRMJR-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring1][P][C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-05gj-0090000000-7752042c8cd1369efd15"}, "peaks": [[115.054146, 0.044873], [140.04953, 0.03022], [154.065216, 0.043094], [167.060333, 0.027313], [181.075745, 0.03079], [182.083755, 0.034144], [204.080612, 0.028721], [205.076157, 0.048345], [206.083893, 0.189304], [206.093307, 0.030643], [217.075958, 0.076104], [217.08815, 0.051701], [218.08403, 0.034966], [218.096252, 0.025374], [219.09198, 0.04608], [229.076126, 0.083859], [230.084091, 0.783988], [230.093811, 0.072343], [230.119049, 0.064474], [231.101334, 0.026796], [232.099701, 0.121007], [242.083633, 0.031441], [243.091812, 0.579189], [243.101181, 0.054183], [243.127518, 0.087811], [245.107544, 1.0], [245.117691, 0.061286], [245.143433, 0.06191], [246.125305, 0.032047], [255.091553, 0.037105], [256.09964, 0.374364], [256.1091, 0.05439], [257.107544, 0.706881], [257.118103, 0.062405], [257.129822, 0.054196], [257.144318, 0.044969], [269.107513, 0.19724], [269.117523, 0.033924], [271.12323, 0.798313], [271.133667, 0.05929], [271.145203, 0.064335], [271.160706, 0.082076], [273.138824, 0.520884], [273.148834, 0.059894], [273.176544, 0.033072]], "ms2_explained_intensity": 0.7988}, {"metadata": {"COMPOUND_NAME": "Seredamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.206000", "EXACTMASS": "338.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@H]1[C@@]23[C@@]([C@@](C[C@H]([C@@H]41)/C(C5)=C/C)([H])N5[C@H]4C3)([H])N(C)C6=C(OC)C=CC=C62", "INCHI": "InChI=1S/C21H26N2O2/c1-4-11-10-23-14-8-12(11)17-15(23)9-21(20(17)24)13-6-5-7-16(25-3)18(13)22(2)19(14)21/h4-7,12,14-15,17,19-20,24H,8-10H2,1-3H3/b11-4+/t12-,14-,15-,17-,19-,20+,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474901", "EXTRACTSCAN": "342", "SCANS": "342", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "342", "FORMULA": "C21H26N2O2", "INCHIAUX": "VJDUELIERLHSMS-VENIFQACSA-N", "SELFIES": "[O][C@H1][C@][C@@][Branch2][Ring1][=N][C@@][Branch1][=C][C][C@H1][Branch1][Ring2][C@H1][Ring1][#Branch1][/C][Branch1][C][C][=C][/C][Branch1][C][H][N][Ring1][Branch1][C@H1][Ring1][Branch2][C][Ring1][=C][Branch1][C][H][N][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-05g0-0920000000-8eb856aef1b9e050e17e"}, "peaks": [[103.054024, 0.029749], [105.069748, 0.115376], [106.065285, 0.092072], [107.073112, 0.039934], [107.085602, 0.078433], [108.080833, 0.503551], [108.087418, 0.05575], [109.064896, 0.222861], [109.071556, 0.028839], [110.096527, 0.331457], [110.103584, 0.043294], [115.054382, 0.051223], [117.057472, 0.145751], [117.069748, 0.075573], [118.065308, 0.085524], [119.072914, 0.04464], [119.085457, 0.034622], [120.08091, 0.049582], [121.052193, 0.059634], [122.060043, 0.04754], [122.096619, 0.051304], [123.067978, 0.059035], [128.062286, 0.030228], [129.070038, 0.056427], [130.065323, 0.133519], [131.073257, 0.251734], [131.082504, 0.032733], [132.081085, 0.078644], [133.052048, 0.024896], [134.060303, 0.080472], [134.096573, 0.121902], [135.067963, 0.065548], [135.079834, 0.026769], [136.075836, 0.260674], [136.083618, 0.030329], [138.091583, 0.125166], [143.073196, 0.03767], [144.080811, 0.130091], [145.052261, 0.106163], [145.088776, 0.099269], [146.060104, 0.072647], [146.096619, 0.248128], [146.104568, 0.066918], [147.067978, 0.054841], [148.075745, 0.046587], [150.091431, 0.03413], [154.065002, 0.04372], [155.072891, 0.025142], [156.080505, 0.076036], [157.088867, 0.155537], [158.059875, 0.1003], [158.09668, 0.065891], [159.06813, 0.758587], [160.075928, 0.268082], [160.083694, 0.037029], [160.111237, 0.025442], [161.083771, 0.084667], [162.0914, 0.059063], [167.073151, 0.031199], [168.080994, 0.082873], [169.088654, 0.075914], [170.059784, 0.028892], [170.096481, 0.060235], [171.068115, 0.028679], [172.075836, 0.184264], [173.083725, 0.556725], [173.091827, 0.066008], [173.113983, 0.029037], [174.091507, 1.0], [174.099976, 0.149999], [174.122162, 0.050185], [180.080811, 0.04108], [181.088943, 0.073268], [182.060272, 0.046271], [182.096512, 0.049122], [183.068161, 0.074746], [183.104233, 0.028252], [184.075851, 0.159495], [184.084869, 0.025678], [184.111053, 0.025139], [185.070892, 0.063785], [185.083572, 0.144172], [186.091415, 0.140794], [186.099854, 0.027142], [187.099091, 0.118008], [188.107178, 0.650728], [188.115479, 0.075477], [188.138977, 0.035155], [194.096451, 0.059134], [195.067932, 0.025816], [196.075836, 0.171627], [197.083572, 0.117421], [198.091431, 0.148012], [198.100266, 0.026378], [199.086777, 0.125049], [199.098892, 0.111817], [200.094452, 0.049377], [200.107178, 0.14242], [200.116013, 0.024691], [201.102615, 0.040956], [201.114594, 0.079733], [202.122742, 0.078474], [208.075653, 0.026921], [209.083496, 0.072612], [210.091446, 0.097361], [211.086578, 0.032272], [211.099136, 0.078115], [212.107025, 0.15663], [213.102386, 0.075528], [214.122574, 0.057795], [215.118454, 0.035185], [220.11261, 0.036686], [222.091446, 0.060947], [223.099289, 0.034092], [224.107178, 0.132695], [225.114655, 0.037665], [226.086334, 0.041491], [226.12265, 0.036494], [227.117889, 0.026463], [232.112045, 0.028485], [233.083328, 0.030597], [233.120285, 0.038461], [234.091171, 0.073681], [235.099152, 0.039762], [236.107269, 0.080178], [237.114532, 0.035775], [238.122635, 0.084586], [246.127716, 0.040006], [247.099121, 0.053893], [248.106903, 0.084284], [249.114563, 0.093442], [250.122772, 0.096099], [252.138748, 0.050763], [260.107086, 0.057309], [261.114777, 0.029509], [262.122986, 0.060058], [263.11795, 0.036709], [263.13028, 0.096086], [264.138458, 0.07996], [274.122314, 0.042066], [276.138458, 0.03075], [277.134033, 0.037497], [278.15387, 0.036881], [279.149353, 0.060564], [289.14563, 0.060058], [293.164886, 0.044988], [305.164795, 0.043247], [321.159912, 0.043093], [323.176086, 0.083283], [337.190613, 0.02609], [339.206543, 0.052149]], "ms2_explained_intensity": 0.947}, {"metadata": {"COMPOUND_NAME": "Seredine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "415.225000", "EXACTMASS": "414.216", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@H]1[C@H](CC[C@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=CC(OC)=C(C=C45)OC)O)=O", "INCHI": "InChI=1S/C23H30N2O5/c1-28-19-9-15-13-6-7-25-11-12-4-5-18(26)21(23(27)30-3)14(12)8-17(25)22(13)24-16(15)10-20(19)29-2/h9-10,12,14,17-18,21,24,26H,4-8,11H2,1-3H3/t12-,14+,17+,18+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474902", "EXTRACTSCAN": "343", "SCANS": "343", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "343", "FORMULA": "C23H30N2O5", "INCHIAUX": "UYNXYVGVBSLXHE-MLZPANQGSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][Branch1][C@@H1][C@H1][Branch2][Ring2][#C][C][C][C@][Branch1][C][H][C][N][C][C][C][=C][Branch1][=C][C@][Ring1][=Branch1][Branch1][C][H][C][C@][Ring1][S][Ring1][N][H][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][=C][Ring1][S][Ring1][Branch2][O][C][O][=O]", "SPLASH": "splash10-0w99-0930000000-50cd165eb952ae76f09d"}, "peaks": [[105.069946, 0.038842], [106.065544, 0.028537], [107.085846, 0.031749], [108.08075, 0.118466], [108.087288, 0.026229], [115.054207, 0.060274], [117.069756, 0.070358], [130.064362, 0.054006], [132.080795, 0.045639], [134.096451, 0.079418], [142.065033, 0.030202], [143.072861, 0.11846], [146.060089, 0.104628], [146.096817, 0.045898], [148.075104, 0.054724], [158.059769, 0.250999], [158.067825, 0.045873], [159.067993, 0.078134], [160.075729, 0.590475], [160.084183, 0.127037], [160.101273, 0.025018], [171.067444, 0.052595], [172.075226, 0.051979], [173.083511, 0.790123], [173.091492, 0.136726], [173.113937, 0.037503], [174.054932, 0.176217], [174.063354, 0.024601], [176.070404, 0.082506], [178.086609, 0.025403], [180.1026, 0.028949], [188.070648, 0.276804], [188.079727, 0.050219], [189.07872, 0.493445], [189.087372, 0.071579], [189.101166, 0.033129], [191.093948, 0.057397], [192.100998, 0.101944], [194.11702, 0.052616], [202.086243, 0.048332], [203.093536, 0.028808], [204.101929, 1.0], [204.110641, 0.160325], [204.134308, 0.048867], [214.086853, 0.029691], [217.109924, 0.03413], [224.12825, 0.045783], [237.115585, 0.02895], [240.102402, 0.035245], [242.116959, 0.025645], [248.107727, 0.029448], [252.100876, 0.024852], [254.117508, 0.052904], [266.117157, 0.040375], [268.133179, 0.046423], [292.133484, 0.026914], [398.178192, 0.073904], [414.210907, 0.036172]], "ms2_explained_intensity": 0.9745}, {"metadata": {"COMPOUND_NAME": "Seredone", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.200000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H]C1C(CC[C@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=CC(OC)=C(C=C45)OC)=O", "INCHI": "InChI=1S/C21H26N2O3/c1-25-19-9-16-15-5-6-23-11-12-3-4-14(24)7-13(12)8-18(23)21(15)22-17(16)10-20(19)26-2/h9-10,12-13,18,22H,3-8,11H2,1-2H3/t12-,13+,18+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474903", "EXTRACTSCAN": "344", "SCANS": "344", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "344", "FORMULA": "C21H26N2O3", "INCHIAUX": "WVSQMICCJQLSLU-VBHSOAQHSA-N", "SELFIES": "[H][C][C][Branch2][Ring2][#C][C][C][C@][Branch1][C][H][C][N][C][C][C][=C][Branch1][=C][C@][Ring1][=Branch1][Branch1][C][H][C][C@][Ring1][S][Ring1][N][H][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][=C][Ring1][S][Ring1][Branch2][O][C][=O]", "SPLASH": "splash10-022i-0910000000-dd90a98de805bc20f398"}, "peaks": [[115.054199, 0.07359], [118.065178, 0.026195], [120.081001, 0.033112], [122.09642, 0.041234], [130.06514, 0.107683], [131.073044, 0.032544], [132.080933, 0.060941], [142.065308, 0.051434], [143.073074, 0.201208], [143.080948, 0.034893], [144.080704, 0.090255], [146.060013, 0.255938], [152.107269, 0.025573], [158.060196, 0.529194], [158.067963, 0.054199], [160.075928, 1.0], [160.084366, 0.086652], [160.092896, 0.057599], [160.105164, 0.054602], [164.106903, 0.04749], [170.060089, 0.028466], [171.068024, 0.096606], [172.075775, 0.085224], [173.083694, 0.832123], [173.092133, 0.088786], [173.114136, 0.041331], [174.054977, 0.28219], [174.063721, 0.081534], [184.075516, 0.027323], [188.070694, 0.465485], [188.079285, 0.057634], [188.102478, 0.025886], [189.078659, 0.420164], [189.086975, 0.078882], [200.07048, 0.026124], [202.08638, 0.051737], [204.102036, 0.523696], [204.111252, 0.064902], [204.134659, 0.028082], [210.091232, 0.026615], [222.091553, 0.038608], [224.10675, 0.035328], [268.13327, 0.024824]], "ms2_explained_intensity": 0.9221}, {"metadata": {"COMPOUND_NAME": "Serpentine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "349.155000", "EXACTMASS": "348.147", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@H]1OC=C(C(OC)=O)[C@@]([C@]1([H])C2)([H])CC3=[N+]2C=CC4=C3[N-]C5=C4C=CC=C5", "INCHI": "InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474904", "EXTRACTSCAN": "345", "SCANS": "345", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "345", "FORMULA": "C21H20N2O3", "INCHIAUX": "WYTGDNHDOZPMIW-VBNZEHGJSA-N", "SELFIES": "[C][C@@H1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@][Branch1][Branch2][C@][Ring1][#Branch2][Branch1][C][H][C][Branch1][C][H][C][C][=N+1][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][N-1][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0002-0019000000-50a7d90ba2bde0125f4f"}, "peaks": [[235.086609, 0.045266], [261.066345, 0.032374], [263.08136, 0.213185], [264.085052, 0.034634], [317.128571, 0.361238], [318.132202, 0.082646], [349.155731, 1.0], [349.316833, 0.064752], [350.15799, 0.294618], [351.161621, 0.036494]], "ms2_explained_intensity": 0.3012}, {"metadata": {"COMPOUND_NAME": "Silicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "297.196000", "EXACTMASS": "296.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1CN(C[C@@H]2[C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C", "INCHI": "InChI=1S/C19H24N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h4-7,12-13,15,20H,3,8-11H2,1-2H3/t12-,13+,15-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474905", "EXTRACTSCAN": "346", "SCANS": "346", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "346", "FORMULA": "C19H24N2O", "INCHIAUX": "DPBYCORQBMMFJZ-GUTXKFCHSA-N", "SELFIES": "[C][C][C@H1][C][N][Branch2][Ring1][=N][C][C@@H1][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-0900000000-3ecd8e7d915f74fdd955"}, "peaks": [[103.054077, 0.114065], [108.08078, 0.039678], [110.06028, 0.029283], [115.054123, 0.042361], [117.057259, 0.096664], [118.064941, 0.033099], [122.096519, 0.043711], [124.112221, 0.062887], [127.054077, 0.037243], [128.049683, 0.062161], [128.061768, 0.077282], [129.069855, 0.110691], [130.065247, 1.0], [130.072418, 0.1462], [130.091507, 0.058345], [143.073227, 0.079773], [144.080688, 0.152969], [144.088379, 0.025504], [154.065063, 0.119172], [154.073486, 0.025813], [155.07283, 0.107073], [156.080872, 0.094474], [158.060211, 0.025934], [165.070221, 0.030152], [166.064972, 0.03492], [167.072937, 0.363923], [167.08226, 0.072792], [168.080658, 0.347739], [168.089172, 0.086182], [180.080673, 0.198295], [180.089401, 0.042922], [181.088501, 0.142442], [181.097061, 0.029855], [182.096466, 0.104018], [182.105637, 0.041747], [192.080688, 0.038477], [193.088364, 0.056125], [194.096283, 0.155128], [194.105774, 0.033915], [206.096725, 0.033729], [208.112122, 0.032743], [210.091003, 0.031132]], "ms2_explained_intensity": 0.8737}, {"metadata": {"COMPOUND_NAME": "Splendoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "371.197000", "EXACTMASS": "370.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1OC[C@@]2([H])[C@]3([H])N(C(CO)=O)C4=CC=CC=C4[C@]35[C@]6(O)C[C@@]2([H])[C@@]1([H])CN6CC5", "INCHI": "InChI=1S/C21H26N2O4/c1-12-14-9-22-7-6-20-16-4-2-3-5-17(16)23(18(25)10-24)19(20)15(11-27-12)13(14)8-21(20,22)26/h2-5,12-15,19,24,26H,6-11H2,1H3/t12-,13+,14+,15-,19+,20+,21-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474906", "EXTRACTSCAN": "347", "SCANS": "347", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "347", "FORMULA": "C21H26N2O4", "INCHIAUX": "PUJOYKKZYBTUSK-LQOCACJHSA-N", "SELFIES": "[C][C@H1][O][C][C@@][Branch1][C][H][C@][Branch1][C][H][N][Branch1][#Branch1][C][Branch1][Ring1][C][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=C][C@][Branch1][C][O][C][C@@][Ring2][Ring1][Ring2][Branch1][C][H][C@@][Ring2][Ring1][=Branch2][Branch1][C][H][C][N][Ring1][=Branch2][C][C][Ring1][N]", "SPLASH": "splash10-0udl-0956000000-66a8a1236457f8079256"}, "peaks": [[106.064247, 0.027473], [108.079582, 0.025749], [115.052727, 0.041486], [117.065094, 0.068351], [118.064545, 0.045751], [120.079056, 0.032261], [127.052513, 0.031436], [129.066788, 0.025181], [130.063889, 0.091741], [132.078445, 0.028941], [143.071411, 0.082179], [144.079102, 0.597003], [145.082504, 0.087173], [156.078766, 0.066845], [157.08432, 0.028444], [158.09343, 0.038703], [167.071594, 0.120162], [168.07753, 0.072029], [169.079102, 0.034496], [170.092209, 0.037162], [171.092285, 0.025984], [180.079056, 0.069524], [181.084244, 0.065718], [182.094345, 0.284135], [183.094742, 0.089951], [184.099915, 0.026536], [193.085724, 0.044497], [194.094086, 0.121963], [195.096085, 0.057647], [196.106918, 0.041948], [197.106995, 0.030664], [202.084137, 0.039821], [204.079636, 0.03078], [205.084274, 0.027685], [206.091522, 0.053607], [207.093552, 0.077928], [208.104523, 0.089488], [209.106873, 0.065489], [210.114319, 0.033155], [211.12059, 0.036757], [218.093414, 0.033245], [219.096146, 0.049424], [220.105484, 0.059645], [221.107132, 0.070575], [222.117905, 0.052642], [223.12175, 0.039781], [233.10881, 0.026983], [234.123322, 0.058917], [235.122971, 0.055148], [236.1306, 0.02806], [237.103851, 0.060098], [249.136139, 0.033123], [251.151855, 0.073531], [252.147659, 0.029726], [269.126831, 0.028685], [295.178925, 0.19362], [296.181732, 0.057763], [309.158173, 0.121802], [310.160736, 0.036755], [335.173676, 0.030182], [353.184204, 1.0], [353.34729, 0.06269], [354.187592, 0.356755], [355.190155, 0.054923], [371.195343, 0.163226], [372.198334, 0.060313]], "ms2_explained_intensity": 0.7252}, {"metadata": {"COMPOUND_NAME": "Stemmadenine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@]1([C@@]2([H])CC[N@](CCc(c1[nH]3)c4c3cccc4)C/C2=C\\C)CO)=O", "INCHI": "InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3+", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474907", "EXTRACTSCAN": "348", "SCANS": "348", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "348", "FORMULA": "C21H26N2O3", "INCHIAUX": "MBXJCHZRHROMQA-LZWSPWQCSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][O][C@][Branch2][Ring2][Branch1][C@@][Branch1][C][H][C][C][N@][Branch2][Ring1][Ring2][C][C][C][=Branch1][Branch1][=C][Ring1][#Branch2][NH1][C][=C][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch1][C][/C][Ring2][Ring1][C][=C][\\C][C][O][=O]", "SPLASH": "splash10-067i-0900000000-4cd554142bbd5b444544"}, "peaks": [[108.081177, 0.053794], [115.054054, 0.027918], [122.096497, 0.16661], [124.112289, 0.052774], [128.062332, 0.027988], [129.069931, 0.320717], [129.077698, 0.039896], [130.065414, 0.069147], [141.070114, 0.046381], [142.065338, 0.046461], [143.073395, 0.067225], [144.081207, 0.086841], [154.065445, 0.108519], [155.07341, 0.05019], [156.081024, 0.925105], [156.08905, 0.262547], [158.060455, 0.035177], [160.076019, 0.061117], [166.065018, 0.075756], [167.072952, 0.240347], [167.081802, 0.029042], [168.080978, 1.0], [168.089752, 0.124816], [169.087845, 0.032715], [170.059921, 0.059393], [170.09697, 0.060921], [182.09697, 0.025026], [183.067825, 0.03485], [184.075821, 0.899241], [184.085007, 0.169647], [184.103928, 0.031357], [194.096527, 0.029193], [196.076065, 0.13357], [196.084152, 0.027235], [197.10704, 0.028344], [208.112427, 0.031409], [214.086258, 0.043515], [216.101364, 0.025879], [228.101837, 0.033405]], "ms2_explained_intensity": 0.9944}, {"metadata": {"COMPOUND_NAME": "Strictamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "323.176000", "EXACTMASS": "322.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@H]1[C@H]2C[C@]3([H])N(C/C2=C\\C)CC[C@@]14C3=Nc5c4cccc5)=O", "INCHI": "InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3+/t13-,16-,17+,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474908", "EXTRACTSCAN": "349", "SCANS": "349", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "349", "FORMULA": "C20H22N2O2", "INCHIAUX": "LITYYRLWHAQJQS-QIQRYQKQSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][Ring2][C@H1][C@H1][C][C@][Branch1][C][H][N][Branch1][#Branch1][C][/C][Ring1][#Branch1][=C][\\C][C][C][C@@][Ring1][=N][C][Ring1][O][=N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][=O]", "SPLASH": "splash10-00dl-0592000000-bcb1f001f6141e50ecb1"}, "peaks": [[108.080704, 0.033751], [109.064667, 0.029984], [120.080887, 0.026684], [122.096436, 0.138469], [122.103981, 0.027243], [123.080246, 0.028227], [129.069641, 0.024593], [130.065048, 0.044255], [144.08078, 0.057886], [154.065079, 0.035997], [156.080643, 0.310491], [156.088791, 0.046038], [158.096466, 0.03272], [166.065063, 0.033452], [167.072784, 0.253052], [168.080826, 0.096897], [169.085388, 0.026411], [170.095657, 0.041098], [171.091507, 0.030347], [180.080673, 0.09511], [180.101822, 0.025638], [181.075729, 0.05027], [181.088135, 0.104808], [182.083694, 0.119295], [182.095825, 0.160853], [182.105072, 0.035237], [183.091492, 0.114199], [184.075409, 0.036496], [186.091003, 0.026873], [188.070541, 0.03234], [192.080322, 0.027881], [193.088348, 0.033043], [194.059814, 0.199324], [194.068512, 0.035434], [194.095901, 0.120557], [202.086121, 0.062686], [204.080597, 0.033201], [205.088425, 0.099826], [206.096329, 0.073791], [207.104233, 0.032118], [208.075592, 0.02991], [208.099411, 0.024608], [208.111771, 0.046886], [216.1017, 0.146715], [217.088211, 0.039557], [219.104065, 0.055586], [220.075912, 0.032029], [220.112015, 0.415961], [220.121643, 0.057487], [221.107376, 0.046866], [222.127335, 0.071564], [226.086456, 0.025684], [231.103821, 0.061804], [232.111801, 0.158133], [233.119247, 0.042771], [234.127502, 0.419447], [234.137131, 0.054184], [235.087067, 0.027708], [235.122742, 0.053803], [236.094238, 0.047957], [236.143387, 0.042719], [237.101761, 0.062323], [240.101608, 0.049063], [246.127518, 0.117265], [246.137344, 0.027409], [247.122635, 0.057038], [248.106888, 0.116673], [248.130615, 0.043759], [248.142929, 0.050536], [249.138351, 0.082501], [252.102112, 0.028626], [262.122498, 0.087001], [263.117493, 0.03222], [263.154053, 0.286221], [263.164307, 0.053502], [273.138031, 0.031605], [274.12262, 0.05615], [280.13269, 0.033193], [291.149261, 0.278535], [291.160034, 0.049083], [294.148895, 0.241942], [294.159821, 0.046997], [323.175415, 1.0], [323.185455, 0.136081], [323.199982, 0.073169], [323.216217, 0.072904], [323.266205, 0.027387]], "ms2_explained_intensity": 0.8225}, {"metadata": {"COMPOUND_NAME": "Strictosamide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "499.207000", "EXACTMASS": "498.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]([C@@H]([C@@]2(C[C@]34[H])[H])C=C)OC=C2C(N3CCC5=C4NC6=CC=CC=C65)=O)CO)O)O", "INCHI": "InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474909", "EXTRACTSCAN": "350", "SCANS": "350", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "350", "FORMULA": "C26H30N2O8", "INCHIAUX": "LBRPLJCNRZUXLS-IUNANRIWSA-N", "SELFIES": "[O][C@@H1][C@H1][Branch2][Branch1][=C][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch2][Branch1][Ring1][O][C@H1][Ring1][=Branch1][O][C@@H1][Branch1][=N][C@@H1][Branch1][Branch2][C@@][Branch1][Ring2][C][C@][H][H][C][=C][O][C][=C][Ring1][#Branch2][C][Branch2][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=O][C][O][O][O]", "SPLASH": "splash10-00di-0910000000-5a2a2a430384d300b2b9"}, "peaks": [[103.047325, 1825.095947], [107.042091, 581.242615], [115.047211, 880.906616], [117.061394, 2365.816895], [118.058098, 6242.954102], [119.061378, 728.580505], [121.057243, 2675.771973], [122.059319, 382.63269], [124.032555, 338.766693], [125.051392, 408.545197], [127.046173, 1691.915039], [128.046371, 1985.753052], [129.058426, 654.280029], [130.057587, 2837.581055], [131.06311, 293.487], [142.059128, 377.380707], [143.067047, 3515.012939], [144.073105, 49133.929688], [144.180573, 1334.583008], [145.076523, 7025.51123], [146.081528, 467.579498], [148.069534, 263.373291], [149.052246, 1402.432983], [150.054871, 268.153412], [153.046402, 470.257507], [153.05603, 274.406799], [154.05748, 15418.009766], [154.16861, 500.510193], [155.062302, 3975.445068], [156.064087, 2999.031006], [157.071915, 619.296082], [158.086411, 483.912811], [167.065048, 550.227783], [168.072723, 1581.718018], [169.070984, 2027.38501], [170.088074, 8683.383789], [171.084198, 261361.796875], [172.087204, 43714.988281], [172.203949, 844.106812], [173.090408, 2808.27002], [176.062057, 632.89801], [180.07312, 489.800293], [181.077927, 399.048889], [182.085373, 593.37677], [183.086609, 405.815002], [185.100021, 1826.560059], [186.10376, 508.865387], [194.086929, 370.062592], [195.090515, 268.213593], [197.099228, 917.406006], [206.082764, 286.543304], [210.081512, 273.288513], [213.09436, 554.206787], [219.08577, 265.271606], [221.096085, 287.508698], [235.08107, 313.043091], [237.094025, 1727.866943], [238.096542, 485.183289], [239.107681, 494.092987], [253.087555, 277.141113], [263.074432, 962.702881], [265.088593, 3346.908936], [266.093597, 1025.978027], [267.105164, 46495.589844], [268.108337, 12291.410156], [268.25116, 333.878815], [269.11261, 1421.258057], [275.108124, 299.337799], [291.142029, 380.23291], [301.125916, 511.468506], [302.127167, 268.690002], [309.150238, 517.634888], [319.135254, 1519.555054], [320.137421, 575.084717], [337.147247, 17946.980469], [338.15036, 5708.544922], [339.153351, 818.632629]], "ms2_explained_intensity": 0.3306}, {"metadata": {"COMPOUND_NAME": "Strictosidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "531.234000", "EXACTMASS": "530.226", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]1(NCCC2=C1NC3=CC=CC=C23)C[C@]4([C@H]([C@@H](OC=C4C(OC)=O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C=C)[H]", "INCHI": "InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474910", "EXTRACTSCAN": "351", "SCANS": "351", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "351", "FORMULA": "C27H34N2O9", "INCHIAUX": "XBAMJZTXGWPTRM-NTXHKPOFSA-N", "SELFIES": "[H][C@][Branch2][Ring1][Ring1][N][C][C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch1][N][O][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=O][O][C@@H1][O][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][=C][H]", "SPLASH": "splash10-00l6-0930000000-8b7d775effdb218e5bab"}, "peaks": [[103.053787, 0.115715], [105.033417, 0.044792], [105.067963, 0.027355], [107.04995, 0.03942], [109.028229, 0.076772], [115.052795, 0.101088], [116.053757, 0.034279], [117.064461, 0.106603], [123.043274, 0.05197], [127.039696, 0.036191], [127.053017, 0.071489], [128.058899, 0.112469], [129.069168, 0.190813], [130.064468, 0.288676], [131.052155, 0.062188], [132.07872, 0.024797], [133.028534, 0.057321], [137.058685, 0.025713], [143.07373, 0.231675], [144.079956, 1.0], [145.079803, 0.04393], [151.038849, 0.028457], [152.060852, 0.085085], [153.06662, 0.026715], [154.065033, 0.127627], [155.071991, 0.161434], [156.080139, 0.428384], [157.087097, 0.082725], [158.058838, 0.028235], [158.094879, 0.103758], [159.04361, 0.047365], [165.054565, 0.230663], [165.065765, 0.043425], [166.065903, 0.069038], [167.073837, 0.527589], [168.079941, 0.46161], [169.087265, 0.150809], [170.095139, 0.158294], [177.067886, 0.038775], [178.068192, 0.047224], [179.073837, 0.098512], [180.079803, 0.767362], [181.087311, 0.262454], [182.094727, 0.197604], [191.071182, 0.119355], [192.079361, 0.155062], [193.087372, 0.216172], [194.09523, 0.847986], [195.098267, 0.122856], [196.073914, 0.029048], [196.10791, 0.026694], [203.072632, 0.046168], [204.080017, 0.383606], [205.086258, 0.155288], [206.09491, 0.184544], [207.07666, 0.044479], [208.078278, 0.147891], [210.09111, 0.037011], [217.087341, 0.154996], [218.09404, 0.08842], [219.101135, 0.035949], [220.077515, 0.039871], [220.103439, 0.051636], [221.083069, 0.032221], [221.088272, 0.028259], [222.090683, 0.515563], [223.097504, 0.200568], [224.097778, 0.025208], [230.095306, 0.099989], [231.103104, 0.124588], [232.105667, 0.095385], [233.084198, 0.035893], [234.092102, 0.033415], [238.088303, 0.049796], [241.086823, 0.033276], [244.109543, 0.051135], [246.123749, 0.080682], [250.085556, 0.183421], [251.092407, 0.165893], [252.102646, 0.025176], [254.112564, 0.053287], [256.109589, 0.037984], [258.090973, 0.03706], [259.099121, 0.034813], [274.119812, 0.095851], [282.110443, 0.066275], [283.1203, 0.041413], [302.115845, 0.052095], [320.126282, 0.036699], [334.140167, 0.054453], [352.152863, 0.064245], [514.202209, 0.035358]], "ms2_explained_intensity": 0.948}, {"metadata": {"COMPOUND_NAME": "Strychnine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "335.175000", "EXACTMASS": "334.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]1([C@@]23[C@@H](N4CC3)C[C@](C(C4)=CCO5)([H])[C@@]1([H])[C@]5([H])CC6=O)N6C7=C2C=CC=C7", "INCHI": "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474911", "EXTRACTSCAN": "352", "SCANS": "352", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "352", "FORMULA": "C21H22N2O2", "INCHIAUX": "QMGVPVSNSZLJIA-FVWCLLPLSA-N", "SELFIES": "[H][C@][Branch2][Ring2][=Branch2][C@][C@@H1][Branch1][=Branch1][N][C][C][Ring1][Branch1][C][C@][Branch1][#Branch2][C][Branch1][Ring2][C][Ring1][#Branch1][=C][C][O][Branch1][C][H][C@@][Ring1][#C][Branch1][C][H][C@][Ring1][Branch1][Branch1][C][H][C][C][=O][N][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-053r-0920000000-81277f3de1dd2b7f8e7b"}, "peaks": [[106.065186, 0.102482], [108.080521, 0.092199], [121.064789, 0.054376], [122.05999, 0.071659], [129.069885, 0.294497], [130.065048, 0.114799], [144.080704, 0.284929], [154.065277, 0.068971], [156.080643, 0.951991], [156.089371, 0.114423], [166.065018, 0.090418], [167.072906, 0.085639], [168.080688, 0.142598], [170.096115, 0.087323], [180.08049, 0.086931], [182.096222, 0.090357], [183.068115, 0.057856], [184.075714, 1.0], [184.084763, 0.145016], [184.107437, 0.054141], [194.096375, 0.205745], [196.075409, 0.090376], [198.09137, 0.083232], [204.080933, 0.090165], [205.088608, 0.053651], [206.096298, 0.109274], [217.088715, 0.081048], [218.096405, 0.089076], [220.0755, 0.163184], [220.112381, 0.098801], [222.091217, 0.191469], [232.112, 0.053952], [234.091446, 0.125531], [246.091232, 0.071301], [248.106796, 0.061284], [262.122192, 0.074258], [264.102081, 0.112231], [335.175354, 0.348662], [335.185974, 0.066846]], "ms2_explained_intensity": 0.9002}, {"metadata": {"COMPOUND_NAME": "Strychnofoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "483.276000", "EXACTMASS": "482.268", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C([C@]12[C@@](C[C@H](C[C@]3([H])N(C)CCC4=C3NC5=C4C=CC=C5)[C@@H](C=C)C6)([H])N6CC2)NC7=C1C=CC(O)=C7", "INCHI": "InChI=1S/C30H34N4O2/c1-3-18-17-34-13-11-30(23-9-8-20(35)16-25(23)32-29(30)36)27(34)15-19(18)14-26-28-22(10-12-33(26)2)21-6-4-5-7-24(21)31-28/h3-9,16,18-19,26-27,31,35H,1,10-15,17H2,2H3,(H,32,36)/t18-,19-,26-,27-,30-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474912", "EXTRACTSCAN": "353", "SCANS": "353", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "353", "FORMULA": "C30H34N4O2", "INCHIAUX": "YAXAQXBFDAJGGS-OOPXJOFBSA-N", "SELFIES": "[O][=C][Branch2][Branch1][=Branch1][C@@][C@@][Branch2][Ring2][=Branch1][C][C@H1][Branch2][Ring1][O][C][C@][Branch1][C][H][N][Branch1][C][C][C][C][C][=C][Ring1][Branch2][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][=C][C][Branch1][C][H][N][Ring1][Ring1][C][C][Ring2][Ring1][N][N][C][=C][Ring2][Ring1][#C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]", "SPLASH": "splash10-055f-0910100000-075d248a4233a9c7559e"}, "peaks": [[103.054031, 0.1067], [105.068642, 0.026699], [106.065521, 0.034059], [108.080391, 0.491894], [108.173866, 0.027788], [109.0839, 0.038996], [110.09594, 0.037755], [115.053894, 0.026988], [117.065063, 0.027961], [118.065414, 0.025628], [120.08033, 0.071294], [122.096031, 0.103367], [129.068985, 0.024638], [130.064774, 0.24031], [131.061508, 0.058547], [132.078171, 0.034702], [133.053284, 0.099553], [134.058914, 0.058243], [134.09436, 0.091173], [143.073456, 0.043433], [144.080276, 0.406917], [145.083893, 0.047516], [146.06041, 0.093245], [148.038132, 0.185852], [148.073456, 0.290082], [149.077423, 0.03408], [156.0802, 0.059734], [158.060516, 0.275811], [158.092422, 0.103259], [159.064392, 0.039664], [161.047653, 0.0415], [168.079987, 0.031845], [170.094406, 0.034699], [174.055145, 0.095796], [175.062256, 0.026586], [176.070145, 1.0], [176.187271, 0.068636], [177.074127, 0.133617], [180.080414, 0.027042], [203.081039, 0.029816], [217.096191, 0.035187], [222.126556, 0.033028], [229.096725, 0.029653], [253.098465, 0.036894], [265.169708, 0.098595], [281.128448, 0.059983], [283.14389, 0.344176], [284.147736, 0.071663], [295.144073, 0.056191], [297.158325, 0.034766], [309.159424, 0.030078], [440.233612, 0.446913], [440.411377, 0.0275], [441.236847, 0.156656], [442.240662, 0.028586], [452.233521, 0.153263], [453.237366, 0.053925], [483.276123, 0.045333]], "ms2_explained_intensity": 0.8952}, {"metadata": {"COMPOUND_NAME": "Strychnogucine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "651.333000", "EXACTMASS": "650.326", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1[C@]([C@@]2([H])C[C@]34C5=CC=CC=C5N6[C@@]3([H])C([C@H]7C[C@@H]4N2C/C7=C/C)=CCC6=O)([H])[C@@]8([H])[C@@]([C@H](C(C9)=CCO8)C[C@@H]%10N9CC%11)([H])[C@@]%12([H])[C@]%10%11C%13=CC=CC=C%13N%121", "INCHI": "InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3/b22-2-/t25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474913", "EXTRACTSCAN": "354", "SCANS": "354", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "354", "FORMULA": "C42H42N4O3", "INCHIAUX": "PXWJNFJRUYWQOX-DSNAYJLUSA-N", "SELFIES": "[O][=C][C@][Branch2][Ring2][=C][C@@][Branch1][C][H][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@][Ring1][=Branch2][Branch1][C][H][C][Branch1][S][C@H1][C][C@@H1][Ring1][=C][N][Ring2][Ring1][C][C][/C][Ring1][=Branch1][=C][/C][=C][C][C][Ring1][#C][=O][Branch1][C][H][C@@][Branch1][C][H][C@@][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch2][C][Branch1][C][C][=C][C][O][Ring1][=Branch2][C][C@@H1][N][Ring1][#Branch1][C][C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][Branch1][=Branch1]", "SPLASH": "splash10-0v4i-0095005000-b335b2008addd57589ae"}, "peaks": [[217.090317, 0.055631], [218.097122, 0.034203], [219.104538, 0.032679], [220.082047, 0.070238], [222.093369, 0.040854], [231.105972, 0.04172], [232.112244, 0.151356], [233.111237, 0.033855], [234.094284, 0.109563], [246.125259, 0.089871], [248.110367, 0.035356], [258.098236, 0.042942], [259.101044, 0.076179], [260.108643, 0.028109], [264.105377, 0.030804], [271.10257, 0.045295], [272.110596, 0.080866], [273.112793, 0.025602], [274.125916, 1.0], [275.129059, 0.218371], [276.133636, 0.030682], [285.118286, 0.032229], [288.13266, 0.029418], [300.141479, 0.08957], [317.168335, 0.783927], [318.171906, 0.186851], [333.163544, 0.092751], [335.178925, 0.166337], [336.181976, 0.039183], [651.342407, 0.808025], [652.344788, 0.379583], [653.347168, 0.094897], [667.336304, 0.092578], [668.340881, 0.042387], [669.346619, 0.027319]], "ms2_explained_intensity": 0.2827}, {"metadata": {"COMPOUND_NAME": "Strychnogucine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "651.333000", "EXACTMASS": "650.326", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1[C@]([C@@]2([H])C[C@]34C5=CC=CC=C5N(C(C=C6)=O)[C@@]3([H])C6[C@H]7C[C@@H]4N2C/C7=C/C)([H])[C@@]8([H])[C@@]([C@H](C(C9)=CCO8)C[C@@H]%10N9CC%11)([H])[C@@]%12([H])[C@]%10%11C%13=CC=CC=C%13N%121", "INCHI": "InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2-/t24?,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474914", "EXTRACTSCAN": "355", "SCANS": "355", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "355", "FORMULA": "C42H42N4O3", "INCHIAUX": "LYRBFJCNZKRZPT-SGGJILAYSA-N", "SELFIES": "[O][=C][C@][Branch2][Ring2][P][C@@][Branch1][C][H][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][C][=C][=O][C@@][Ring1][=N][Branch1][C][H][C][Ring1][Branch1][C@H1][C][C@@H1][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1][C][/C][Ring1][=Branch1][=C][/C][Branch1][C][H][C@@][Branch1][C][H][C@@][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch2][C][Branch1][C][C][=C][C][O][Ring1][=Branch2][C][C@@H1][N][Ring1][#Branch1][C][C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][Branch1][=Branch1]", "SPLASH": "splash10-014i-0409002000-f2e4a1fe65ebd438ccb9"}, "peaks": [[120.081001, 0.052428], [134.097458, 0.442359], [135.104584, 0.173243], [220.078796, 0.036896], [272.110199, 0.038377], [274.125, 0.071167], [317.167999, 1.0], [318.170959, 0.233702], [319.174164, 0.032549], [333.162445, 0.042844], [335.177887, 0.121075], [336.181335, 0.02555], [651.340637, 0.26164], [652.343872, 0.123765], [653.346985, 0.03099], [667.335083, 0.032496]], "ms2_explained_intensity": 0.4395}, {"metadata": {"COMPOUND_NAME": "Strychnohexamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "869.490000", "EXACTMASS": "868.483", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C([C@@]2([H])C[C@]34C5=CC=CC=C5N6[C@@]3([H])/C([C@H]7C[C@@H]4N2C/C7=C/C)=C\\N8[C@]([H])([C@]9%10C%11=C8C=CC=C%11)/C([C@H](/C(C%12)=C\\C)C[C@@H]9N%12CC%10)=C\\6)=C[C@]([C@H](/C(C%13)=C\\C)C[C@@H]%14N%13CC%15)([H])[C@@]%16([H])[C@]%14%15C%17=CC=CC=C%17N%161", "INCHI": "InChI=1S/C59H60N6O/c1-4-33-28-61-22-20-58-45-15-9-12-18-48(45)65-55(58)39(36(33)24-51(58)61)23-40(56(65)66)49-27-59-44-14-8-11-17-47(44)64-31-41-37-25-50-57(19-21-60(50)29-34(37)5-2)43-13-7-10-16-46(43)63(53(41)57)32-42(54(59)64)38-26-52(59)62(49)30-35(38)6-3/h4-18,23,31-32,36-39,49-55H,19-22,24-30H2,1-3H3/b33-4-,34-5-,35-6-,41-31-,42-32-/t36-,37-,38-,39-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474915", "EXTRACTSCAN": "356", "SCANS": "356", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "356", "FORMULA": "C59H60N6O", "INCHIAUX": "DXTTUINJHHYHFN-QCOWUWOVSA-N", "SELFIES": "[O][=C][C][Branch2][#Branch1][Branch2][C@@][Branch1][C][H][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@][Ring1][=Branch2][Branch1][C][H][/C][Branch1][S][C@H1][C][C@@H1][Ring1][=C][N][Ring2][Ring1][C][C][/C][Ring1][=Branch1][=C][/C][=C][\\N][C@][Branch1][C][H][Branch1][N][C@][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][/C][Branch2][Ring1][=Branch1][C@H1][Branch1][#Branch1][/C][Branch1][C][C][=C][\\C][C][C@@H1][Ring1][#C][N][Ring1][=Branch1][C][C][Ring2][Ring1][C][=C][-\\Ring2][Ring2][Ring1][=C][C@][Branch1][P][C@H1][Branch1][#Branch1][/C][Branch1][C][C][=C][\\C][C][C@@H1][N][Ring1][=Branch1][C][C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][=Branch1][=Branch1]", "SPLASH": "splash10-0gi0-0110020090-ace9ea9d3993eaf86783"}, "peaks": [[108.079826, 0.070592], [122.095284, 0.098887], [134.094955, 0.054961], [144.079254, 0.07418], [158.094666, 0.03091], [232.109238, 0.037558], [234.124573, 0.028132], [246.123688, 0.026241], [247.123917, 0.025218], [249.137466, 0.041469], [251.152496, 0.033542], [260.137695, 0.025352], [273.137512, 0.025071], [275.152008, 0.10776], [276.156219, 0.034836], [277.166779, 0.049982], [301.167023, 0.030431], [303.181793, 0.036296], [319.178558, 0.107169], [320.18042, 0.026201], [343.17923, 0.029066], [444.23996, 0.040158], [508.271454, 0.033699], [551.314331, 0.407123], [552.317688, 0.175162], [553.318909, 0.040008], [867.468811, 0.055078], [868.473511, 0.041702], [869.487183, 1.0], [870.490295, 0.651367], [871.492432, 0.222008], [872.495056, 0.048944], [883.468567, 0.232763], [884.471191, 0.154304], [885.477173, 0.150463], [886.482727, 0.071553], [887.492493, 0.068991], [888.497498, 0.034942]], "ms2_explained_intensity": 0.3166}, {"metadata": {"COMPOUND_NAME": "Strychnopentamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.354000", "EXACTMASS": "549.347", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@](C[C@@]3([H])C4=C(C(C=CC=C5)=C5N4)CCN3C)([H])[C@](C=C)([H])C1)C6=C2C7=CC=C(O)C([C@]8([H])N(C)CCC8)=C7N6", "INCHI": "InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28+,29-,30-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474916", "EXTRACTSCAN": "357", "SCANS": "357", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "357", "FORMULA": "C35H43N5O", "INCHIAUX": "PHLJPJICTIGOKC-XKYMZAEISA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring2][P][C][C@@][Branch2][Ring1][=N][C][C@@][Branch1][C][H][C][=C][Branch1][=C][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][C][C][N][Ring1][=C][C][Branch1][C][H][C@][Branch1][Ring1][C][=C][Branch1][C][H][C][Ring2][Ring1][O][C][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][C@][Branch1][C][H][N][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N][Ring1][P]", "SPLASH": "splash10-01oy-0592010000-6770a9b9cd2240c854dd"}, "peaks": [[108.080292, 0.039548], [120.080345, 0.086046], [122.095901, 0.081124], [130.065018, 0.060401], [132.079742, 0.029999], [134.095871, 0.039855], [144.080276, 0.229807], [145.08342, 0.032694], [156.080185, 0.075293], [158.095047, 0.063093], [168.079987, 0.045198], [170.09111, 0.046628], [172.07663, 0.064134], [174.090561, 0.031475], [180.080368, 0.030764], [182.094696, 0.03031], [184.074921, 0.027249], [184.104782, 0.036915], [185.10463, 0.071835], [186.09166, 0.175134], [187.095123, 0.025608], [194.095627, 0.037906], [196.077835, 0.097171], [196.108917, 0.038541], [197.083511, 0.48636], [198.088303, 0.106615], [200.105743, 0.136312], [208.109528, 0.049233], [212.106918, 0.539871], [213.109665, 0.088218], [214.121994, 0.220315], [215.123917, 0.039659], [217.133331, 0.295907], [218.136078, 0.044438], [220.109589, 0.028968], [241.132431, 0.050764], [243.149063, 1.0], [244.151932, 0.170129], [245.164505, 0.327264], [246.166824, 0.05354], [265.167847, 0.044947], [277.167603, 0.066238], [289.135895, 0.031261], [291.146179, 0.035469], [298.190643, 0.042141], [303.147827, 0.03485], [315.147583, 0.032441], [317.160706, 0.034798], [319.178802, 0.049754], [320.211243, 0.0392], [346.190216, 0.040234], [348.205994, 0.059847], [350.222839, 0.484029], [351.2258, 0.120775], [352.236328, 0.068364], [364.209015, 0.026737], [481.259735, 0.030619], [507.311218, 0.072473], [508.315491, 0.034694], [519.310059, 0.034329], [521.29303, 0.062154], [546.321838, 0.037271], [550.354309, 0.098544], [551.356934, 0.039459], [564.33252, 0.032997]], "ms2_explained_intensity": 0.8265}, {"metadata": {"COMPOUND_NAME": "Strychnophylline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "566.349000", "EXACTMASS": "565.342", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "OC1=CC=C2C3([C@]4([H])C[C@@](C[C@@]5([H])C6=C(C(C=CC=C7)=C7N6)CCN5C)([H])[C@@H](C=C)CN4CC3)C(NC2=C1[C@]8([H])N(C)CCC8)=O", "INCHI": "InChI=1S/C35H43N5O2/c1-4-21-20-40-17-14-35(25-11-12-29(41)31(33(25)37-34(35)42)27-10-7-15-38(27)2)30(40)19-22(21)18-28-32-24(13-16-39(28)3)23-8-5-6-9-26(23)36-32/h4-6,8-9,11-12,21-22,27-28,30,36,41H,1,7,10,13-20H2,2-3H3,(H,37,42)/t21-,22-,27+,28-,30-,35?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474917", "EXTRACTSCAN": "358", "SCANS": "358", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "358", "FORMULA": "C35H43N5O2", "INCHIAUX": "AMTATQQZOONDAP-LUGSFZSZSA-N", "SELFIES": "[O][C][=C][C][=C][C][Branch2][Branch1][Branch2][C@][Branch1][C][H][C][C@@][Branch2][Ring1][=N][C][C@@][Branch1][C][H][C][=C][Branch1][=C][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][C][C][N][Ring1][=C][C][Branch1][C][H][C@@H1][Branch1][Ring1][C][=C][C][N][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][=N][C][Branch2][Ring1][#Branch1][N][C][Ring2][Ring1][P][=C][Ring2][Ring2][Branch1][C@][Branch1][C][H][N][Branch1][C][C][C][C][C][Ring1][#Branch1][=O]", "SPLASH": "splash10-1090-0592060000-9848c1863415ccfd1748"}, "peaks": [[108.08036, 0.141878], [120.08017, 0.039932], [122.095886, 0.098463], [129.068985, 0.025986], [130.065033, 0.04932], [131.073853, 0.026291], [132.07988, 0.034067], [134.095596, 0.056528], [143.073853, 0.035217], [144.080307, 0.436006], [145.083908, 0.05485], [146.092834, 0.026126], [156.080307, 0.085119], [157.086029, 0.028388], [158.094986, 0.138198], [168.079849, 0.031489], [170.060181, 0.042173], [170.092529, 0.050244], [172.074799, 0.065786], [172.106598, 0.071369], [182.09465, 0.03677], [183.074097, 0.032506], [184.07579, 0.075621], [185.083359, 0.10842], [186.089874, 0.051817], [188.07251, 0.037377], [196.109451, 0.047289], [198.0905, 0.053583], [200.106369, 1.0], [201.109177, 0.148204], [211.068481, 0.028523], [212.074127, 0.034485], [213.078949, 0.048027], [214.086884, 0.049241], [216.101166, 0.03124], [224.141403, 0.048837], [226.086029, 0.080094], [228.101578, 0.624689], [229.104752, 0.097346], [231.112778, 0.034814], [236.140594, 0.026237], [257.127747, 0.105455], [259.14386, 0.5864], [260.146454, 0.100662], [277.168854, 0.027521], [281.12796, 0.033231], [305.131195, 0.033827], [307.145599, 0.045261], [319.147308, 0.031979], [321.159454, 0.036022], [333.15921, 0.066914], [335.174194, 0.046266], [347.174652, 0.047992], [364.201202, 0.043568], [366.217438, 0.312742], [367.220184, 0.07534], [378.21698, 0.032023], [492.264252, 0.098973], [493.267731, 0.035274], [504.263763, 0.041904], [523.307739, 0.778105], [524.310669, 0.299299], [525.312744, 0.055373], [535.307434, 0.343747], [536.310181, 0.12808], [537.312927, 0.026679], [566.350159, 0.328142], [567.352905, 0.130687], [568.354126, 0.027381]], "ms2_explained_intensity": 0.8856}, {"metadata": {"COMPOUND_NAME": "Sungucine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "635.338000", "EXACTMASS": "634.331", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@H](C[C@@H]2N1CC3)C4[C@@]5([H])[C@]23C6=CC=CC=C6N5C(C([C@@]7([H])C[C@]89C%10=CC=CC=C%10N(C(C=C%11)=O)[C@@]8([H])[C@]%11([H])[C@H]%12C[C@@H]9N7C/C%12=C/C)=C4)=O", "INCHI": "InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-14,17,25-28,34-36,38-39H,15-16,18-22H2,1-2H3/b23-3-,24-4-/t25-,26-,27-,28?,34+,35-,36-,38-,39-,41+,42+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474918", "EXTRACTSCAN": "359", "SCANS": "359", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "359", "FORMULA": "C42H42N4O2", "INCHIAUX": "VCDMHIARBYKHSB-GGFWQZPHSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@H1][Branch1][Branch2][C][C@@H1][N][Ring1][Branch1][C][C][C][C@@][Branch1][C][H][C@][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][Branch2][Branch1][N][C][Branch2][Branch1][Ring2][C@@][Branch1][C][H][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][Branch1][Ring1][C][=C][=O][C@@][Ring1][=N][Branch1][C][H][C@][Ring1][Branch1][Branch1][C][H][C@H1][C][C@@H1][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1][C][/C][Ring1][=Branch1][=C][/C][=C][Ring2][Ring2][=Branch2][=O]", "SPLASH": "splash10-000i-0200019000-bcf37f9d3249b349a674"}, "peaks": [[106.065285, 0.025539], [108.080513, 0.185658], [109.086441, 0.026087], [122.096245, 0.065223], [134.096176, 0.065816], [135.103104, 0.027917], [144.080627, 0.042082], [182.062225, 0.040879], [196.077454, 0.044316], [220.077545, 0.064861], [222.095093, 0.050991], [236.109283, 0.033116], [274.125031, 0.031767], [317.165588, 0.111514], [318.169159, 0.027216], [345.195953, 0.025443], [514.249878, 0.173715], [515.253662, 0.066961], [635.340271, 1.0], [635.549866, 0.076972], [636.342773, 0.503759], [636.553894, 0.036039], [637.346069, 0.128966]], "ms2_explained_intensity": 0.3376}, {"metadata": {"COMPOUND_NAME": "Tabernaemontanine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C(C2([H])C(OC)=O)CC3=C(C(CC2[C@H](CC)C1)=O)NC4=C3C=CC=C4", "INCHI": "InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474919", "EXTRACTSCAN": "360", "SCANS": "360", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "360", "FORMULA": "C21H26N2O3", "INCHIAUX": "FFVRRQMGGGTQRH-DTPILHQWSA-N", "SELFIES": "[C][N][C][Branch1][O][C][Branch1][C][H][C][Branch1][Ring1][O][C][=O][C][C][=C][Branch2][Ring1][C][C][Branch1][=C][C][C][Ring1][N][C@H1][Branch1][Ring1][C][C][C][Ring2][Ring1][C][=O][N][C][=C][Ring1][=N][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-00lr-0930000000-cf045f5dc287d9573ec1"}, "peaks": [[103.053398, 0.117047], [105.068886, 0.051045], [107.073082, 0.058583], [108.079269, 0.034221], [109.064072, 0.038423], [110.060585, 0.036035], [112.110687, 0.060385], [115.052933, 0.070592], [116.051651, 0.049786], [117.058418, 0.083492], [118.063896, 0.045212], [119.083839, 0.065826], [122.095085, 0.216306], [123.099693, 0.045565], [124.109634, 0.027511], [127.052773, 0.043389], [128.053665, 0.096522], [129.066269, 0.066338], [130.063919, 1.0], [131.067337, 0.157641], [138.054321, 0.026014], [138.090057, 0.213331], [139.053101, 0.080973], [139.092712, 0.032847], [140.053528, 0.037765], [140.105255, 0.062684], [141.066437, 0.033506], [142.06488, 0.028943], [143.071625, 0.044812], [144.042862, 0.074636], [144.07785, 0.098733], [150.089844, 0.134295], [152.062622, 0.100709], [153.066574, 0.055477], [154.064163, 0.155683], [155.070374, 0.056885], [156.078735, 0.07255], [157.084808, 0.028074], [158.059723, 0.032969], [164.10553, 0.072435], [165.068176, 0.080819], [166.065353, 0.210843], [167.071533, 0.529262], [168.078644, 0.292098], [168.089691, 0.075848], [169.083008, 0.050564], [172.07486, 0.075351], [172.104111, 0.031746], [178.069046, 0.053705], [179.074738, 0.070548], [180.079575, 0.59845], [181.083969, 0.181752], [182.09433, 0.073795], [182.112518, 0.120563], [183.069321, 0.081272], [184.074448, 0.112151], [191.071381, 0.134733], [192.07869, 0.207484], [193.086273, 0.233317], [194.058777, 0.075925], [194.091812, 0.241394], [195.096024, 0.058391], [196.074799, 0.249622], [197.078918, 0.050668], [204.079239, 0.132062], [205.085617, 0.089105], [206.094666, 0.16493], [207.099548, 0.111179], [208.073807, 0.044914], [208.093277, 0.057256], [208.105881, 0.047792], [210.092712, 0.068385], [216.079025, 0.052603], [217.086777, 0.147623], [218.092987, 0.099436], [219.09938, 0.038674], [220.077927, 0.171966], [221.084549, 0.136138], [221.112259, 0.037447], [222.122131, 0.140086], [223.123779, 0.043565], [226.084915, 0.033522], [230.095016, 0.042923], [231.100967, 0.06542], [232.106461, 0.071092], [233.107712, 0.033969], [234.091354, 0.080395], [235.097733, 0.120475], [236.137344, 0.096998], [237.140213, 0.029934], [238.118057, 0.075847], [246.125183, 0.038599], [247.12532, 0.026476], [249.113419, 0.048699], [250.120956, 0.262873], [251.123184, 0.086333], [252.112106, 0.036153], [264.136597, 0.133066], [265.140137, 0.041951], [275.11731, 0.054389], [281.162567, 0.087305], [282.16507, 0.032017], [292.131134, 0.039196], [305.162994, 0.031248]], "ms2_explained_intensity": 0.7531}, {"metadata": {"COMPOUND_NAME": "Tabernamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.385000", "EXACTMASS": "616.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@@H]1[C@@H]2CC3=C(NC4=CC=CC=C43)[C@](c5cc6[nH]c([C@H]7[C@H]([C@H](C[C@H](C7)C8)CC)[N@]8CC9)c9c6cc5)([H])C[C@H]1/C(CN2C)=C\\C", "INCHI": "InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474920", "EXTRACTSCAN": "361", "SCANS": "361", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "361", "FORMULA": "C40H48N4O2", "INCHIAUX": "MTARGWPMLJBYNG-UMDHDWCXSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@@H1][C@@H1][C][C][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@][Branch2][Ring2][#Branch2][C][=C][C][NH1][C][Branch2][Ring1][#Branch1][C@H1][C@H1][Branch1][=C][C@H1][Branch1][=Branch2][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][N@][Ring1][Ring2][C][C][=C][Ring1][C][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][Branch1][C][H][C][C@H1][Ring2][Ring2][Branch1][/C][Branch1][#Branch1][C][N][Ring2][Ring2][#Branch1][C][=C][\\C]", "SPLASH": "splash10-01c0-0961003000-87f360c45391dd1c8b7d"}, "peaks": [[106.072464, 0.035784], [107.081787, 0.031092], [108.085274, 0.031745], [110.099548, 0.033469], [112.111069, 0.028485], [118.072823, 0.034717], [119.090958, 0.034837], [120.081741, 0.028849], [121.09008, 0.04208], [122.100845, 0.468778], [123.106201, 0.089654], [124.115982, 0.047129], [128.075638, 0.032676], [129.069305, 0.027397], [130.069534, 0.285799], [131.073318, 0.077168], [135.109467, 0.079591], [136.115875, 0.514514], [137.119659, 0.135588], [138.130508, 0.045233], [142.08252, 0.027959], [143.075317, 0.027932], [144.086105, 0.114462], [148.116852, 0.040365], [150.097305, 0.063542], [150.131424, 0.129402], [151.136276, 0.02868], [154.071411, 0.034355], [156.086334, 0.060906], [157.089035, 0.061138], [158.104568, 0.034585], [165.084824, 0.024984], [167.073349, 0.046854], [168.09053, 0.053913], [169.092163, 0.034868], [170.100204, 0.051819], [172.104401, 0.024686], [178.088303, 0.034451], [180.105576, 0.542124], [181.105576, 0.196793], [182.106537, 0.121999], [182.119034, 0.193841], [183.113983, 0.065557], [184.110443, 0.025139], [185.10907, 0.035496], [191.07608, 0.03201], [192.082581, 0.045976], [194.05928, 0.079751], [194.070862, 0.05494], [194.09697, 0.045483], [194.128998, 0.026895], [195.068451, 0.079464], [195.097733, 0.034278], [195.110535, 0.036954], [196.106781, 0.071138], [197.116592, 0.045943], [204.085358, 0.051943], [205.092331, 0.158864], [206.098862, 0.13708], [206.113724, 0.03064], [207.098404, 0.045914], [208.107224, 0.072512], [211.097427, 0.031666], [217.091599, 0.045062], [218.097763, 0.053718], [220.116653, 0.222052], [221.122131, 0.145441], [222.097229, 0.034339], [222.1297, 0.162109], [225.14093, 0.086304], [226.091904, 0.062427], [226.138397, 0.029357], [227.08783, 0.053554], [228.10437, 0.039384], [229.103302, 0.026509], [231.102036, 0.055952], [232.105026, 0.027055], [233.122131, 0.032055], [235.126617, 0.032952], [236.139572, 0.053192], [237.145218, 0.035288], [238.096512, 0.037066], [246.134125, 0.044979], [247.140137, 0.045263], [248.120651, 0.130327], [249.114014, 0.067982], [250.118408, 0.024622], [250.153427, 0.044786], [251.159012, 0.038506], [252.096588, 0.030729], [260.152618, 0.024557], [265.138306, 0.025009], [279.154999, 0.048302], [280.139191, 0.184002], [281.140137, 0.136101], [281.205872, 0.076754], [282.131989, 0.02907], [290.143799, 0.02555], [293.208282, 0.215432], [294.211517, 0.164591], [295.147095, 0.027515], [295.211182, 0.026731], [305.166504, 0.040954], [305.206146, 0.025348], [307.149811, 0.025901], [307.221313, 0.076432], [308.221466, 0.085772], [311.179047, 0.210899], [312.182648, 0.184133], [313.186676, 0.039122], [334.242767, 0.024948], [337.19989, 0.030781], [337.224487, 0.040853], [338.199646, 0.028886], [371.254272, 0.025285], [372.252533, 0.051052], [456.272583, 0.034719], [527.322693, 0.035989], [555.319885, 0.049708], [586.343567, 0.045483], [587.348267, 0.194393], [588.344055, 0.053883], [617.383484, 0.193719], [618.388245, 1.0], [618.61261, 0.030931], [619.399475, 0.379862], [619.542664, 0.029039], [620.376587, 0.16127], [621.342712, 0.055764], [622.368896, 0.027054]], "ms2_explained_intensity": 0.3722}, {"metadata": {"COMPOUND_NAME": "Tabernanthine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "311.212000", "EXACTMASS": "310.204", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@H](C[C@H]1C2)C([N@](C1)CC3)[C@@H]2C4=C3C5=C(N4)C=C(OC)C=C5", "INCHI": "InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474921", "EXTRACTSCAN": "362", "SCANS": "362", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "362", "FORMULA": "C20H26N2O", "INCHIAUX": "UCIDWKVIQZIKEK-CICBKQEESA-N", "SELFIES": "[C][C][C@@H1][Branch1][Ring2][C][C@H1][C][C][Branch1][=Branch2][N@][Branch1][Ring2][C][Ring1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2]", "SPLASH": "splash10-03k9-0912000000-0e09ddb700b5b938c3c6"}, "peaks": [[103.053055, 0.041383], [105.067551, 0.050131], [106.064598, 0.082274], [107.072289, 0.169683], [108.078682, 0.059111], [110.095085, 0.027462], [115.052727, 0.066827], [116.056885, 0.032854], [117.058243, 0.086708], [118.063309, 0.052654], [119.082283, 0.027439], [120.079903, 0.026811], [121.087692, 0.119349], [121.097473, 0.042995], [122.095016, 0.819322], [123.098366, 0.105971], [124.110329, 0.105183], [127.052299, 0.024822], [128.056396, 0.028413], [129.065445, 0.025449], [130.063751, 0.21913], [131.071045, 0.259908], [132.07251, 0.050802], [136.109711, 0.047925], [142.063568, 0.057709], [143.071121, 0.124469], [144.076767, 0.096788], [145.07547, 0.040082], [146.05957, 0.075444], [147.066818, 0.051716], [150.125916, 0.079214], [154.063644, 0.097217], [155.070404, 0.073079], [156.077423, 0.062059], [157.085358, 0.04092], [158.06102, 0.088278], [159.066757, 0.151816], [160.073517, 0.127413], [161.080612, 0.06045], [162.08989, 0.068476], [167.071304, 0.091241], [168.078201, 0.079276], [169.083694, 0.048825], [170.062866, 0.069056], [171.069336, 0.032672], [172.074066, 0.07786], [173.081345, 0.155302], [174.089523, 0.427254], [175.092926, 0.087226], [180.078903, 0.057684], [181.085785, 0.055509], [182.080688, 0.038985], [183.069077, 0.053191], [184.073822, 0.067823], [185.080276, 0.043684], [186.089066, 0.085425], [187.095642, 0.050463], [188.105133, 0.125087], [189.107864, 0.030461], [190.119125, 0.028499], [194.09346, 0.029547], [195.092621, 0.026332], [196.077621, 0.043956], [197.082184, 0.051294], [198.088882, 0.103277], [199.089767, 0.077316], [200.102768, 0.05711], [202.119583, 0.02746], [208.07933, 0.024974], [209.083893, 0.029409], [210.089417, 0.087242], [211.095459, 0.049348], [212.104477, 0.070563], [213.108368, 0.035765], [223.096909, 0.03337], [224.104691, 0.098048], [225.110229, 0.052429], [226.118622, 0.036477], [236.106369, 0.025051], [238.120499, 0.073209], [239.125122, 0.044279], [240.134399, 0.039616], [241.134155, 0.02724], [250.121384, 0.026663], [252.136108, 0.025177], [253.142685, 0.024573], [268.167633, 0.066946], [282.183075, 0.082925], [283.185944, 0.02878], [294.183075, 0.05385], [296.186523, 0.043141], [311.20993, 1.0], [311.365601, 0.027184], [312.213562, 0.364895], [313.216156, 0.046938]], "ms2_explained_intensity": 0.2469}, {"metadata": {"COMPOUND_NAME": "Tabersonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.192000", "EXACTMASS": "336.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)C1=C([C@@]23[C@]4([H])[C@](C=CCN4CC3)(CC)C1)NC5=C2C=CC=C5", "INCHI": "InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474922", "EXTRACTSCAN": "363", "SCANS": "363", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "363", "FORMULA": "C21H24N2O2", "INCHIAUX": "FNGGIPWAZSFKCN-ACRUOGEOSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][#Branch2][C@][C@][Branch1][C][H][C@][Branch1][O][C][=C][C][N][Ring1][#Branch1][C][C][Ring1][#Branch2][Branch1][Ring1][C][C][C][Ring1][#C][N][C][=C][Ring1][S][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-014i-0910000000-4fc3e393aa106c7a9518"}, "peaks": [[105.069489, 0.025486], [106.065414, 0.237503], [107.07338, 0.079032], [107.080696, 0.027281], [108.081001, 0.160622], [110.096672, 0.028199], [115.054245, 0.21099], [116.055542, 0.050172], [117.060883, 0.07884], [118.06514, 0.06618], [120.080856, 0.05803], [121.087852, 0.030495], [122.096382, 0.108631], [127.054123, 0.080612], [128.059235, 0.208841], [129.068771, 0.158428], [130.066147, 0.169962], [131.070541, 0.030534], [132.080322, 0.03061], [134.096466, 0.100268], [136.112061, 0.298263], [137.115311, 0.037134], [140.054977, 0.033954], [141.069489, 0.113634], [142.067581, 0.092362], [143.077042, 0.090635], [144.080872, 0.141276], [153.061691, 0.038012], [154.065247, 0.252145], [155.071991, 0.149235], [156.080368, 0.230571], [157.084915, 0.047839], [166.065491, 0.062444], [167.072845, 0.648771], [168.080307, 1.0], [168.19696, 0.047223], [169.083801, 0.211872], [170.095367, 0.23633], [171.096893, 0.05862], [180.080688, 0.032275], [184.084045, 0.02875], [196.076218, 0.175121], [197.080536, 0.033864], [204.081085, 0.040998], [205.085648, 0.027717], [206.092346, 0.035906], [207.097397, 0.024677], [216.10199, 0.030544], [217.088272, 0.028621], [218.093643, 0.045495], [219.095016, 0.074993], [220.102783, 0.038553], [221.110977, 0.027997], [228.102112, 0.168327], [229.105515, 0.034631], [231.099045, 0.034604], [232.103531, 0.046075], [233.108612, 0.074143], [234.116287, 0.040335], [235.123047, 0.030612], [247.123016, 0.062806], [248.133179, 0.037981], [249.139374, 0.122506], [250.144104, 0.033295], [275.127472, 0.026241], [277.168182, 0.064795], [278.168823, 0.026371], [303.149811, 0.024753], [305.165405, 0.207692], [306.169006, 0.063967], [337.192047, 0.063245]], "ms2_explained_intensity": 0.8075}, {"metadata": {"COMPOUND_NAME": "Tabertinggine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "293.165000", "EXACTMASS": "292.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C1=C[C@@]23C[C@](C1)([H])CN2CCC4=C3NC5=C4C=CC=C5)=O", "INCHI": "InChI=1S/C19H20N2O/c1-12(22)14-8-13-9-19(10-14)18-16(6-7-21(19)11-13)15-4-2-3-5-17(15)20-18/h2-5,10,13,20H,6-9,11H2,1H3/t13-,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474923", "EXTRACTSCAN": "364", "SCANS": "364", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "364", "FORMULA": "C19H20N2O", "INCHIAUX": "RIZDDRXJJMJQIS-BFUOFWGJSA-N", "SELFIES": "[C][C][Branch2][Ring2][Ring1][C][=C][C@@][C][C@][Branch1][Ring2][C][Ring1][=Branch1][Branch1][C][H][C][N][Ring1][#Branch1][C][C][C][=C][Ring1][O][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][=O]", "SPLASH": "splash10-067l-0790000000-1228de4b70e1081cd36a"}, "peaks": [[103.054176, 0.142273], [105.069153, 0.078856], [106.065445, 0.084966], [108.078758, 0.068659], [115.055412, 0.240196], [117.056015, 0.092684], [117.060593, 0.100172], [117.069809, 0.107625], [128.050018, 0.187907], [128.061951, 0.17653], [129.070023, 0.257663], [130.065414, 0.867775], [130.073212, 0.199754], [136.075928, 0.137603], [143.074219, 0.128013], [144.044037, 0.099234], [144.081223, 0.118775], [154.063507, 0.090507], [156.08078, 0.104287], [165.070496, 0.163553], [167.072708, 0.283891], [167.079498, 0.062244], [167.083664, 0.093542], [168.078796, 0.063644], [168.08342, 0.083695], [178.07724, 0.141501], [179.083023, 0.143673], [179.086975, 0.115306], [180.081924, 0.353157], [180.091553, 0.076093], [191.072495, 0.224612], [192.081497, 0.380359], [192.089584, 0.101088], [193.088226, 0.693832], [193.099365, 0.209854], [194.095596, 0.184457], [202.076202, 0.07885], [202.080399, 0.067165], [203.08902, 0.068191], [204.080383, 0.901264], [204.091019, 0.212515], [205.088654, 0.431657], [205.095383, 0.131822], [206.096283, 0.966474], [206.106491, 0.214656], [207.104019, 0.302159], [208.112457, 0.117573], [216.079742, 0.145185], [217.08783, 1.0], [217.09671, 0.261649], [217.100632, 0.160492], [217.112808, 0.068785], [218.096756, 0.86449], [219.104721, 0.189231], [220.072968, 0.085125], [220.078018, 0.095191], [220.11171, 0.418298], [220.122116, 0.107316], [230.096786, 0.435705], [230.105209, 0.118922], [231.103104, 0.183716], [232.112061, 0.218829], [242.098236, 0.088806], [243.113647, 0.069056], [244.098907, 0.101025], [244.112778, 0.11998], [245.106247, 0.062216], [250.124374, 0.06539], [258.110413, 0.094206], [259.120026, 0.08466]], "ms2_explained_intensity": 0.8012}, {"metadata": {"COMPOUND_NAME": "Tenuisine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "397.176000", "EXACTMASS": "396.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34CCN5CC=C[C@]56CC[C@]13[C@@H](C(O4)=O)C6)C=C(OC)C=C2)=O", "INCHI": "InChI=1S/C22H24N2O5/c1-27-14-4-5-17-15(12-14)22-9-11-23-10-3-6-20(23)7-8-21(22,24(17)19(26)28-2)16(13-20)18(25)29-22/h3-6,12,16H,7-11,13H2,1-2H3/t16-,20-,21-,22-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474924", "EXTRACTSCAN": "365", "SCANS": "365", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "365", "FORMULA": "C22H24N2O5", "INCHIAUX": "WIRDHJSGFBXCLT-XUFNMVPLSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][S][N][C][=C][Branch2][Ring1][#C][C@][C][C][N][C][C][=C][C@][Ring1][Branch1][C][C][C@][Ring1][=C][Ring1][O][C@@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=C][=O][C][Ring1][=Branch2][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-0apj-0970000000-d083102039bc4eae3809"}, "peaks": [[103.054283, 0.133564], [105.069916, 0.134869], [106.065132, 0.06782], [108.081047, 0.093399], [115.054268, 0.305867], [115.061234, 0.05273], [117.057503, 0.074346], [117.070038, 0.335193], [117.077339, 0.057318], [118.065102, 0.061343], [120.044807, 0.104743], [120.080986, 0.14455], [122.06015, 0.04523], [127.054077, 0.058303], [128.062195, 0.228936], [128.069824, 0.039843], [129.069611, 0.053301], [130.065552, 0.108348], [131.073044, 0.117819], [132.044647, 0.042419], [132.081146, 0.042521], [133.052338, 0.205551], [134.060303, 0.087593], [141.07016, 0.395829], [141.077881, 0.059521], [143.036819, 0.04643], [143.049271, 0.096033], [143.073044, 0.046436], [143.085754, 0.142438], [144.08107, 0.057046], [145.051895, 0.035692], [145.065018, 0.076933], [145.088928, 0.267046], [145.096405, 0.052436], [146.060226, 0.237246], [146.068253, 0.043709], [147.068039, 0.052266], [148.075989, 0.153668], [149.083832, 0.051629], [155.073578, 0.043143], [156.080902, 0.040456], [157.088669, 0.049026], [158.060318, 1.0], [158.068527, 0.173245], [159.068146, 0.165604], [160.075821, 0.086764], [161.047363, 0.227222], [161.055283, 0.047971], [161.083435, 0.0432], [162.055344, 0.085859], [168.081024, 0.044667], [169.06517, 0.065592], [170.060242, 0.037979], [171.068542, 0.046538], [172.075882, 0.148255], [173.083755, 0.372626], [173.092178, 0.067615], [174.055054, 0.065228], [174.091507, 0.232316], [174.099609, 0.042793], [176.03447, 0.151938], [176.07074, 0.411646], [176.079025, 0.077155], [181.088852, 0.036006], [182.060013, 0.047267], [183.068497, 0.041612], [184.076004, 0.082159], [185.083481, 0.067371], [186.091324, 0.084356], [187.098923, 0.03877], [188.107056, 0.095472], [189.078659, 0.069542], [196.075821, 0.16794], [196.084213, 0.041579], [197.083252, 0.074292], [198.091354, 0.071751], [199.063034, 0.134266], [200.070908, 0.084578], [202.086655, 0.039615], [203.085495, 0.045609], [204.081284, 0.053294], [204.101288, 0.035908], [205.088501, 0.095964], [206.0961, 0.055909], [207.10434, 0.039329], [209.083633, 0.056971], [210.091263, 0.065721], [212.071243, 0.049148], [214.086304, 0.076915], [216.0811, 0.040814], [217.088974, 0.049811], [218.081497, 0.081182], [218.096054, 0.086335], [219.080002, 0.044419], [219.10466, 0.08718], [220.075867, 0.06139], [220.112625, 0.059779], [221.083389, 0.058909], [221.120087, 0.088056], [222.091583, 0.10824], [223.099854, 0.064207], [224.107346, 0.062733], [225.079056, 0.044062], [226.086548, 0.062917], [228.081238, 0.057537], [229.089035, 0.222982], [230.096481, 0.090599], [231.104614, 0.168633], [231.114853, 0.040096], [232.076004, 0.070765], [232.097168, 0.514113], [232.109009, 0.116969], [233.083328, 0.12023], [233.095032, 0.048403], [233.119858, 0.051716], [234.056152, 0.037553], [234.091476, 0.164347], [234.102509, 0.045969], [235.099014, 0.072834], [236.070679, 0.053304], [236.106995, 0.09998], [240.102142, 0.081265], [241.08873, 0.044522], [242.095474, 0.038913], [243.10466, 0.043548], [244.076263, 0.055902], [245.083679, 0.039597], [246.091492, 0.095654], [247.099609, 0.229722], [247.110458, 0.05741], [248.070572, 0.045682], [248.107239, 0.270333], [248.117813, 0.058108], [249.078247, 0.055734], [249.11496, 0.100327], [250.086563, 0.065699], [250.12323, 0.09107], [251.094818, 0.039606], [256.076294, 0.036392], [257.08371, 0.220131], [257.094421, 0.051489], [257.104126, 0.042818], [258.07663, 0.097834], [258.090637, 0.131762], [259.099518, 0.068753], [260.070923, 0.063611], [260.107025, 0.065658], [261.078644, 0.05862], [262.086456, 0.075269], [262.123077, 0.206445], [262.133423, 0.04557], [263.130707, 0.04607], [264.102325, 0.050341], [264.13858, 0.086142], [266.118042, 0.055113], [272.107391, 0.188066], [272.117065, 0.043933], [274.086212, 0.087011], [274.122925, 0.062193], [275.094543, 0.170541], [275.105499, 0.041346], [276.102264, 0.167693], [276.112335, 0.043136], [285.078491, 0.057765], [286.086853, 0.03864], [288.065796, 0.240467], [288.076935, 0.050444], [288.102234, 0.044013], [290.118042, 0.184274], [300.102448, 0.085503], [302.081726, 0.084463], [303.089355, 0.140848], [318.113831, 0.052118]], "ms2_explained_intensity": 0.997}, {"metadata": {"COMPOUND_NAME": "Tenuisine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "427.188000", "EXACTMASS": "426.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34CCN5CC=C[C@]56CC[C@]13[C@@H](C(O4)=O)C6)C=C(OC)C(OC)=C2)=O", "INCHI": "InChI=1S/C23H26N2O6/c1-28-17-11-14-16(12-18(17)29-2)25(20(27)30-3)22-7-6-21-5-4-9-24(21)10-8-23(14,22)31-19(26)15(22)13-21/h4-5,11-12,15H,6-10,13H2,1-3H3/t15-,21-,22-,23-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474925", "EXTRACTSCAN": "366", "SCANS": "366", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "366", "FORMULA": "C23H26N2O6", "INCHIAUX": "XHJSBLSGHVGXNI-FNOORWRPSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][Ring2][N][C][=C][Branch2][Ring1][#C][C@][C][C][N][C][C][=C][C@][Ring1][Branch1][C][C][C@][Ring1][=C][Ring1][O][C@@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=C][=O][C][Ring1][=Branch2][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][=O]", "SPLASH": "splash10-0ik9-0490000000-04ecf9b29c75baf37f6c"}, "peaks": [[103.054306, 0.076948], [105.069748, 0.109538], [106.06411, 0.053973], [108.080658, 0.205104], [115.054161, 0.106781], [117.069748, 0.174683], [120.081223, 0.115311], [128.061981, 0.179108], [129.070358, 0.084611], [130.065887, 0.052904], [141.069763, 0.138369], [143.08577, 0.120107], [143.094437, 0.041595], [144.081329, 0.073342], [145.064575, 0.076594], [146.060287, 0.073303], [146.09549, 0.063859], [147.067978, 0.085266], [150.054291, 0.062597], [152.070251, 0.061763], [153.070343, 0.044676], [155.085175, 0.083879], [159.067596, 0.047052], [160.075546, 0.130597], [162.054794, 0.044251], [169.065292, 0.07998], [172.075424, 0.09623], [173.083389, 0.061481], [174.091003, 0.242351], [174.098846, 0.08496], [175.062759, 0.137392], [176.070511, 0.079483], [184.075638, 0.115669], [186.054428, 0.050452], [186.090881, 0.112366], [186.097763, 0.051451], [187.061508, 0.047725], [187.075333, 0.084701], [188.069885, 0.173249], [188.078781, 0.041683], [189.078827, 0.066345], [190.085556, 0.078462], [191.057053, 0.0702], [192.064957, 0.065442], [196.075577, 0.060276], [198.092255, 0.071596], [199.099655, 0.054682], [200.071198, 0.184699], [202.085678, 0.289869], [202.094757, 0.046201], [203.093689, 0.222028], [204.065506, 0.056885], [204.101791, 0.104114], [206.045105, 0.080692], [206.080276, 0.132996], [214.04985, 0.050692], [214.086014, 0.167954], [214.092972, 0.044409], [215.092819, 0.062609], [216.063141, 0.052575], [216.100601, 0.062641], [218.080811, 0.202515], [218.088257, 0.054962], [218.094635, 0.055662], [218.117645, 0.04967], [219.08963, 0.089451], [222.093872, 0.044343], [226.085709, 0.108868], [228.065552, 0.052199], [228.100967, 0.05873], [229.072693, 0.132057], [230.08107, 0.132173], [230.092117, 0.048912], [232.096771, 0.057916], [234.074875, 0.055168], [234.090546, 0.111661], [235.099213, 0.085716], [236.107391, 0.055958], [238.0858, 0.041834], [240.101913, 0.055552], [242.082809, 0.043364], [243.088959, 0.08571], [244.096802, 0.04513], [246.075577, 0.051381], [246.088898, 0.048368], [247.084183, 0.052054], [247.097549, 0.061689], [248.091553, 0.109714], [248.105804, 0.120795], [248.115387, 0.042436], [249.115616, 0.046742], [250.085358, 0.082051], [250.123856, 0.058374], [252.101074, 0.063579], [255.088089, 0.048305], [258.090607, 0.055725], [260.091064, 0.092227], [260.10498, 0.064283], [261.099365, 0.092171], [262.086578, 0.081722], [262.107269, 1.0], [262.118011, 0.231929], [262.131775, 0.066062], [262.142822, 0.055885], [263.094635, 0.042866], [263.107697, 0.047465], [264.102417, 0.095705], [265.114166, 0.043531], [266.117157, 0.060635], [268.096985, 0.051946], [270.07373, 0.054411], [272.071716, 0.048239], [272.086517, 0.046984], [272.09259, 0.058464], [274.08606, 0.056327], [274.107941, 0.148084], [276.101624, 0.089395], [277.110962, 0.057799], [278.080383, 0.043308], [278.117401, 0.163926], [278.128876, 0.045724], [280.098206, 0.062303], [280.132751, 0.084101], [286.0849, 0.053792], [287.09198, 0.045256], [288.086212, 0.237108], [288.099884, 0.132666], [289.110352, 0.041728], [290.080231, 0.096293], [290.116699, 0.048598], [292.095062, 0.043494], [292.134277, 0.075009], [294.11145, 0.054574], [294.145386, 0.048515], [294.15036, 0.041268], [296.126953, 0.07449], [304.096313, 0.098827], [306.112457, 0.113693], [318.110992, 0.065622], [321.13382, 0.055743], [332.09021, 0.04257]], "ms2_explained_intensity": 0.9853}, {"metadata": {"COMPOUND_NAME": "Tenuisine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "411.158000", "EXACTMASS": "410.148", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(N1C2=C([C@]34CCN5C(C=C[C@]56CC[C@]13[C@@H](C(O4)=O)C6)=O)C=C(OC)C=C2)=O", "INCHI": "InChI=1S/C22H22N2O6/c1-28-13-3-4-16-14(11-13)22-9-10-23-17(25)5-6-20(23)7-8-21(22,24(16)19(27)29-2)15(12-20)18(26)30-22/h3-6,11,15H,7-10,12H2,1-2H3/t15-,20-,21-,22-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474926", "EXTRACTSCAN": "367", "SCANS": "367", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "367", "FORMULA": "C22H22N2O6", "INCHIAUX": "LWYNGDLSBSXGBG-FPHUIIFBSA-N", "SELFIES": "[C][O][C][Branch2][Branch1][Ring2][N][C][=C][Branch2][Ring2][Ring1][C@][C][C][N][C][Branch2][Ring1][#Branch2][C][=C][C@][Ring1][Branch1][C][C][C@][Ring1][=C][Ring1][O][C@@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=C][=O][C][Ring1][=Branch2][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][=O]", "SPLASH": "splash10-05o0-0930000000-58c1de80c8e0177f6371"}, "peaks": [[103.053757, 0.045849], [106.064919, 0.319705], [106.071533, 0.064129], [107.048782, 0.06315], [108.044403, 0.436719], [108.050934, 0.063664], [110.059837, 0.152456], [115.053864, 0.153752], [117.05629, 0.084263], [118.064896, 0.131392], [119.035957, 0.095991], [120.045296, 0.060673], [122.060219, 0.299043], [122.066917, 0.055037], [127.054504, 0.078637], [128.049271, 0.136634], [128.058548, 0.052623], [128.061844, 0.057087], [129.070358, 0.067984], [130.065628, 0.05264], [131.07283, 0.1885], [132.044449, 0.495221], [132.052185, 0.095163], [132.080231, 0.057889], [134.060287, 0.475526], [134.067413, 0.113826], [136.075256, 0.049862], [142.065094, 0.094326], [143.07312, 0.064496], [144.056503, 0.098177], [144.08078, 0.091348], [145.052124, 0.069345], [145.064377, 0.064474], [145.088226, 0.077433], [146.059753, 0.269997], [146.06485, 0.089559], [147.067688, 0.139902], [154.065338, 0.183421], [155.072433, 0.163728], [156.044342, 0.09348], [156.080307, 0.230711], [156.090118, 0.047242], [157.088684, 0.566093], [157.095612, 0.11343], [158.060333, 0.089385], [158.071793, 0.04706], [159.068176, 0.146278], [159.081329, 0.066208], [160.075897, 0.388406], [160.083679, 0.089898], [162.055084, 0.297328], [162.060165, 0.076554], [167.072754, 0.067177], [168.080627, 0.65684], [168.087738, 0.142492], [169.052216, 0.123183], [169.088669, 0.332998], [169.098236, 0.069664], [170.059875, 0.409054], [170.06842, 0.066431], [170.095703, 0.148678], [171.068207, 0.070639], [171.104187, 0.068453], [172.075272, 0.158416], [172.085831, 0.053435], [173.08316, 0.094175], [174.091599, 0.104292], [182.096344, 0.047574], [183.067368, 0.189613], [184.075546, 1.0], [184.084351, 0.193749], [184.09874, 0.052842], [184.108963, 0.047333], [185.083237, 0.736324], [185.09166, 0.164669], [185.11792, 0.065351], [186.055252, 0.154131], [186.091202, 0.168587], [187.100418, 0.049801], [188.070679, 0.25698], [188.080139, 0.055317], [188.106323, 0.058577], [191.071213, 0.05745], [195.067673, 0.102409], [196.075607, 0.135846], [196.083466, 0.058012], [197.083176, 0.174671], [198.090912, 0.323005], [198.099625, 0.098943], [199.063568, 0.044542], [199.099319, 0.094349], [200.1073, 0.248748], [200.115692, 0.054194], [205.088226, 0.062094], [207.067719, 0.04999], [208.075882, 0.116849], [209.083847, 0.080763], [210.091202, 0.175444], [211.098206, 0.056447], [212.07077, 0.139205], [212.106644, 0.28586], [212.117523, 0.044466], [213.078705, 0.097423], [213.114456, 0.083914], [214.049301, 0.121073], [214.086517, 0.080663], [218.081116, 0.083877], [218.095062, 0.048914], [219.067902, 0.168544], [220.074005, 0.078284], [221.082443, 0.087808], [222.0914, 0.147683], [224.106873, 0.058695], [225.077469, 0.073272], [226.086197, 0.144304], [229.073334, 0.078034], [231.089355, 0.048772], [232.075043, 0.083531], [233.082458, 0.065317], [234.090881, 0.167397], [235.098206, 0.072677], [236.105881, 0.092956], [238.086838, 0.078797], [239.116974, 0.053313], [240.10141, 0.095521], [242.082611, 0.056056], [243.089737, 0.047337], [244.096695, 0.265214], [244.106476, 0.067252], [246.090576, 0.066237], [247.099335, 0.067709], [248.10611, 0.05225], [249.079727, 0.073439], [250.086197, 0.077939], [251.082703, 0.044483], [252.100342, 0.065144], [256.099457, 0.044626], [262.085663, 0.119883], [263.118469, 0.046164], [264.100342, 0.117383], [264.125824, 0.060279], [265.097839, 0.109102], [265.10788, 0.048953], [274.107971, 0.05331], [276.103271, 0.04708], [277.0979, 0.05037], [279.076935, 0.052572], [279.113068, 0.081835], [292.119812, 0.05324], [307.144592, 0.052658], [335.137665, 0.058273]], "ms2_explained_intensity": 0.9824}, {"metadata": {"COMPOUND_NAME": "Tetrahydro-alstonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45", "INCHI": "InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474927", "EXTRACTSCAN": "368", "SCANS": "368", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "368", "FORMULA": "C21H24N2O3", "INCHIAUX": "GRTOGORTSDXSFK-DLLGKBFGSA-N", "SELFIES": "[C][C@H1][C@@H1][C][N][C][C][C][=C][Branch2][Ring1][Branch1][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][=Branch1][Branch1][=C][O][Ring1][=C][C][=Branch1][C][=O][O][C][N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1]", "SPLASH": "splash10-0006-0900000000-a0567a82de463b14ead5"}, "peaks": [[115.054314, 0.071133], [117.05732, 0.028346], [117.069908, 0.189058], [127.054283, 0.099382], [130.065033, 0.032239], [143.073059, 0.181191], [144.080917, 1.0], [144.088776, 0.063663], [144.098221, 0.026583], [144.108887, 0.047577], [158.096268, 0.025381], [167.072891, 0.029007], [168.080658, 0.032104], [170.096451, 0.03163], [180.080872, 0.025313]], "ms2_explained_intensity": 0.9606}, {"metadata": {"COMPOUND_NAME": "Tetraphyllicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "309.196000", "EXACTMASS": "308.189", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C2=CC=CC=C2[C@]34C[C@@H](C5C4O)N6[C@](C[C@H]5/C(C6)=C\\C)([H])[C@@]31[H]", "INCHI": "InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17?,18-,19?,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474928", "EXTRACTSCAN": "369", "SCANS": "369", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "369", "FORMULA": "C20H24N2O", "INCHIAUX": "VBEQZFNVRMPLSM-ZAEVVOHASA-N", "SELFIES": "[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][C][C@@H1][Branch1][=Branch1][C][C][Ring1][Branch1][O][N][C@][Branch1][=N][C][C@H1][Ring1][#Branch1][/C][Branch1][Ring2][C][Ring1][=Branch1][=C][\\C][Branch1][C][H][C@@][Ring1][S][Ring2][Ring1][#Branch1][H]", "SPLASH": "splash10-052f-0900000000-986cdcc273ca23d4598a"}, "peaks": [[103.053986, 0.045588], [105.069801, 0.075542], [106.065269, 0.103164], [107.073044, 0.033014], [107.085854, 0.029917], [108.080696, 0.251943], [108.086906, 0.04648], [109.064789, 0.062299], [110.096565, 0.139356], [110.103249, 0.025588], [115.054398, 0.078692], [117.057442, 0.127254], [117.069847, 0.066163], [118.065056, 0.070109], [119.073158, 0.032122], [120.08075, 0.105938], [121.052055, 0.026316], [123.067932, 0.027106], [127.054337, 0.024619], [128.0495, 0.040315], [128.062119, 0.042532], [129.070129, 0.045295], [130.065033, 0.141514], [131.072968, 0.12677], [131.081451, 0.024879], [132.08078, 0.066683], [134.096298, 0.032572], [136.075745, 0.070655], [138.091721, 0.05217], [142.065353, 0.03295], [143.072922, 0.248405], [143.080887, 0.05173], [144.080887, 1.0], [144.088211, 0.154119], [144.104507, 0.050482], [146.096542, 0.084998], [154.065308, 0.039621], [155.072693, 0.03054], [156.080688, 0.064776], [157.088669, 0.112152], [158.096558, 0.62714], [158.104416, 0.107803], [158.1203, 0.032584], [167.072952, 0.144519], [167.08168, 0.024919], [168.080582, 0.152936], [169.088562, 0.062493], [170.096436, 0.137245], [171.104492, 0.03499], [172.111816, 0.040582], [180.080566, 0.07138], [181.088608, 0.14368], [181.098251, 0.024824], [182.096283, 0.13634], [182.104675, 0.085271], [193.088425, 0.027177], [194.09642, 0.123398], [195.104294, 0.035082], [196.111908, 0.028049], [197.107208, 0.025251], [206.096268, 0.029399], [207.104401, 0.032888], [208.112152, 0.060167], [218.096436, 0.0745], [219.103333, 0.03733], [220.111679, 0.066689], [222.127304, 0.032427], [231.104904, 0.027694], [232.112656, 0.042843], [233.118973, 0.047546], [234.12767, 0.043195], [244.11171, 0.025419]], "ms2_explained_intensity": 0.9028}, {"metadata": {"COMPOUND_NAME": "Theionbrunonine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "707.365000", "EXACTMASS": "706.355", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C(C2C(OC)=O)CC3=C([C@@H](S[C@H](CC/4C5C(OC)=O)C6=C(CC5N(C)CC4=C\\C)C7=C(N6)C=CC=C7)C[C@H]2/C(C1)=C\\C)NC8=C3C=CC=C8", "INCHI": "InChI=1S/C42H50N4O4S/c1-7-23-21-45(3)33-17-29-25-13-9-11-15-31(25)43-39(29)35(19-27(23)37(33)41(47)49-5)51-36-20-28-24(8-2)22-46(4)34(38(28)42(48)50-6)18-30-26-14-10-12-16-32(26)44-40(30)36/h7-16,27-28,33-38,43-44H,17-22H2,1-6H3/b23-7-,24-8-/t27-,28+,33-,34-,35-,36+,37?,38?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474929", "EXTRACTSCAN": "370", "SCANS": "370", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "370", "FORMULA": "C42H50N4O4S", "INCHIAUX": "ZJZXSDNOOJCMRD-COXLKUQUSA-N", "SELFIES": "[C][N][C][Branch1][Branch2][C][C][Branch1][Ring1][O][C][=O][C][C][=C][Branch2][Branch1][#C][C@@H1][Branch2][Ring2][=N][S][C@H1][Branch1][#Branch2][C][C][C][C][Branch1][Ring1][O][C][=O][C][=C][Branch1][#C][C][C][Ring1][=Branch2][N][Branch1][C][C][C][C][/-Ring1][=C][=C][\\C][C][=C][Branch1][Ring2][N][Ring1][=N][C][=C][C][=C][Ring1][#Branch1][C][C@H1][Ring2][Ring2][Branch1][/C][Branch1][Branch1][C][Ring2][Ring2][=Branch2][=C][\\C][N][C][=C][Ring2][Ring2][=Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-000i-0529000000-a558f9227f2c203846c0"}, "peaks": [[122.096161, 0.077762], [130.065948, 0.037703], [131.073166, 0.032114], [144.080704, 0.074365], [146.096176, 0.028509], [150.091232, 0.036812], [156.080368, 0.160209], [157.083725, 0.024622], [168.083282, 0.02851], [170.0961, 0.028859], [174.091309, 0.031473], [180.101074, 0.215666], [181.102386, 0.032191], [182.115158, 0.044143], [194.097534, 0.057183], [194.111588, 0.032089], [206.115219, 0.067115], [207.106964, 0.0463], [222.126709, 0.191118], [223.13176, 0.044162], [246.127701, 0.074947], [247.132004, 0.027801], [254.117355, 0.031209], [274.122894, 0.040422], [277.168915, 0.027843], [305.165192, 0.050444], [306.153107, 0.064182], [307.150635, 0.027654], [337.192474, 1.0], [337.347321, 0.080443], [338.194489, 0.271049], [339.19696, 0.037617], [371.17923, 0.10885], [372.182312, 0.025483], [707.364624, 0.062526], [708.368408, 0.030667]], "ms2_explained_intensity": 0.9713}, {"metadata": {"COMPOUND_NAME": "Theionbrunonine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "693.351000", "EXACTMASS": "692.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CNC2CC3=C([C@@H](S[C@H](CC/4C5C(OC)=O)C6=C(CC5N(C)CC4=C\\C)C7=C(N6)C=CC=C7)C[C@@H]/1C2C(OC)=O)NC8=C3C=CC=C8", "INCHI": "InChI=1S/C41H48N4O4S/c1-6-22-20-42-32-16-28-24-12-8-10-14-30(24)43-38(28)34(18-26(22)36(32)40(46)48-4)50-35-19-27-23(7-2)21-45(3)33(37(27)41(47)49-5)17-29-25-13-9-11-15-31(25)44-39(29)35/h6-15,26-27,32-37,42-44H,16-21H2,1-5H3/b22-6-,23-7-/t26-,27+,32-,33-,34-,35+,36?,37?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474930", "EXTRACTSCAN": "371", "SCANS": "371", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "371", "FORMULA": "C41H48N4O4S", "INCHIAUX": "YNDTUIHCNXQXOI-RVEZZWHLSA-N", "SELFIES": "[C][/C][=C][C][N][C][C][C][=C][Branch2][Branch1][S][C@@H1][Branch2][Ring2][=N][S][C@H1][Branch1][#Branch2][C][C][C][C][Branch1][Ring1][O][C][=O][C][=C][Branch1][#C][C][C][Ring1][=Branch2][N][Branch1][C][C][C][C][/-Ring1][=C][=C][\\C][C][=C][Branch1][Ring2][N][Ring1][=N][C][=C][C][=C][Ring1][#Branch1][C][C@@H1][-/Ring2][Ring2][Ring2][C][Ring2][Ring2][C][C][Branch1][Ring1][O][C][=O][N][C][=C][Ring2][Ring2][#Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-00di-0749000000-b6522392c7b1d68183b3"}, "peaks": [[108.080582, 0.025284], [122.096405, 0.041095], [129.070129, 0.024705], [130.065948, 0.046509], [132.080704, 0.035266], [144.081055, 0.214309], [145.084915, 0.026356], [156.081253, 0.182811], [157.086243, 0.043463], [158.096466, 0.113454], [166.086746, 0.341795], [167.08786, 0.040324], [168.083755, 0.077628], [170.096588, 0.080434], [180.101471, 0.120675], [192.101303, 0.027921], [194.098419, 0.051223], [207.104996, 0.037673], [208.109863, 0.024777], [217.089127, 0.025994], [218.096725, 0.026878], [220.106354, 0.028465], [222.127426, 0.147627], [223.13092, 0.030743], [231.104996, 0.028206], [232.111298, 0.024927], [234.122009, 0.02487], [246.12822, 0.10007], [247.131943, 0.036938], [248.123505, 0.027301], [249.138107, 0.027639], [263.154053, 0.065098], [274.123901, 0.044799], [291.150085, 0.079869], [306.150879, 0.087574], [323.176941, 1.0], [323.332825, 0.052824], [324.180298, 0.22084], [325.183075, 0.027847], [337.192902, 0.229992], [338.195648, 0.053173], [371.180328, 0.059551], [693.350952, 0.037098]], "ms2_explained_intensity": 0.9908}, {"metadata": {"COMPOUND_NAME": "Trimethoxy-3,4,5-cinnamate-vincamajine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "587.275000", "EXACTMASS": "586.268", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=CC=C5C4([C@@H]6OC(/C=C/C7=CC(OC)=C(OC)C(OC)=C7)=O)C[C@@H](C26C(OC)=O)N3C\\1", "INCHI": "InChI=1S/C34H38N2O7/c1-7-20-18-36-24-16-22(20)34(32(38)42-6)27(36)17-33(21-10-8-9-11-23(21)35(2)30(24)33)31(34)43-28(37)13-12-19-14-25(39-3)29(41-5)26(15-19)40-4/h7-15,22,24,27,30-31H,16-18H2,1-6H3/b13-12+,20-7-/t22-,24-,27-,30+,31-,33?,34?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474932", "EXTRACTSCAN": "373", "SCANS": "373", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "373", "FORMULA": "C34H38N2O7", "INCHIAUX": "MMWULTFKKMQANL-HERIOXFGSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C@@][Branch1][C][H][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch2][Ring1][=C][C@@H1][O][C][Branch2][Ring1][#Branch1][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=O][C][C@@H1][Branch1][=C][C][Ring2][Ring2][Ring2][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=O][N][Ring2][Ring2][#Branch1][C][-\\Ring2][Ring2][O]", "SPLASH": "splash10-000i-0850090000-8606d6c63ac85bcafc9b"}, "peaks": [[108.082375, 0.074235], [110.097511, 0.039092], [132.058746, 0.026777], [135.045898, 0.028411], [144.080994, 0.071263], [147.04509, 0.054718], [157.087692, 0.033342], [158.098419, 0.04369], [161.058624, 0.030371], [162.069412, 0.074443], [163.040802, 0.09695], [163.074829, 0.031977], [166.086014, 0.056939], [170.098129, 0.03865], [172.112076, 0.025135], [175.039627, 0.077447], [177.053909, 0.045561], [178.064651, 0.074946], [181.088394, 0.039359], [182.096436, 0.106145], [183.095978, 0.041815], [190.064819, 0.23279], [191.034637, 0.091217], [191.063141, 0.058184], [193.088058, 0.144767], [205.053497, 0.025927], [206.058624, 0.078217], [208.078445, 0.086877], [221.082397, 0.614872], [222.086517, 0.067598], [240.105042, 0.058223], [242.116562, 0.053687], [246.12619, 0.027853], [333.157501, 0.041001], [365.185791, 0.061238], [367.202759, 0.073153], [526.24585, 0.035252], [527.250366, 0.024977], [529.232971, 0.070092], [553.233582, 0.032296], [557.226746, 0.045988], [571.243286, 0.059077], [572.244629, 0.034197], [587.27478, 1.0], [587.4823, 0.024576], [587.778687, 0.066804], [588.277222, 0.324313], [589.278137, 0.028414]], "ms2_explained_intensity": 0.5605}, {"metadata": {"COMPOUND_NAME": "Tubotaiwine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "325.192000", "EXACTMASS": "324.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1[C@@H]2CCN3[C@H]1[C@@]4(C5=CC=CC=C5NC4=C2C(OC)=O)CC3", "INCHI": "InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474933", "EXTRACTSCAN": "374", "SCANS": "374", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "374", "FORMULA": "C20H24N2O2", "INCHIAUX": "RLAKWLFUMAABBE-STJTYLQHSA-N", "SELFIES": "[C][C][C@H1][C@@H1][C][C][N][C@H1][Ring1][=Branch1][C@@][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Ring1][#C][C][Branch1][Ring1][O][C][=O][C][C][Ring2][Ring1][C]", "SPLASH": "splash10-0006-0590000000-c496497468f89231b80a"}, "peaks": [[130.066238, 0.037676], [152.062943, 0.027749], [154.066742, 0.042244], [166.069275, 0.034966], [167.074646, 0.192976], [168.081131, 0.10512], [169.082367, 0.036142], [179.074814, 0.041278], [180.081497, 0.23237], [181.088165, 0.114898], [182.094772, 0.056067], [191.07515, 0.045693], [192.082199, 0.116144], [193.089478, 0.198103], [194.097275, 0.240226], [195.099945, 0.100558], [196.108032, 0.03384], [204.083252, 0.042716], [205.088303, 0.037906], [206.095642, 0.131801], [207.099808, 0.193895], [208.109055, 0.171905], [209.113464, 0.067987], [210.126648, 0.035402], [219.099335, 0.024943], [220.110748, 0.046775], [221.112976, 0.065851], [222.123398, 0.114179], [223.104889, 0.032214], [235.122269, 0.034357], [236.141144, 0.065557], [237.141525, 0.047954], [238.134171, 0.026983], [265.154572, 0.03167], [293.168182, 1.0], [293.316559, 0.068993], [294.171082, 0.32281], [295.174438, 0.038167]], "ms2_explained_intensity": 0.4298}, {"metadata": {"COMPOUND_NAME": "Uncarine D", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.180000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474934", "EXTRACTSCAN": "375", "SCANS": "380", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "380", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-ZUNJVLJPSA-N", "SELFIES": "[C][C@H1][C@@H1][C][N][C][C][C@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-01q9-0910000000-17a9bdcd81ede6ca6911"}, "peaks": [[103.054329, 0.049215], [104.049561, 0.025386], [105.070061, 0.035738], [106.065376, 0.032227], [108.080788, 0.152609], [110.096458, 0.055519], [115.054283, 0.269232], [115.061775, 0.029838], [116.049583, 0.035396], [117.05735, 0.252033], [117.066719, 0.027438], [118.065208, 0.175729], [124.039459, 0.047317], [128.049438, 0.027065], [130.065277, 0.581128], [130.07309, 0.049818], [132.044556, 0.378018], [132.052551, 0.042325], [132.081009, 0.650882], [132.088791, 0.061654], [140.0495, 0.044558], [142.065277, 0.544888], [142.073196, 0.055517], [144.08075, 0.067468], [145.052444, 0.042248], [154.065231, 0.045161], [158.060196, 0.31423], [158.068542, 0.03248], [158.083939, 0.025915], [159.068222, 0.034654], [160.075867, 1.0], [160.084305, 0.091347], [172.076141, 0.05313], [173.071259, 0.035956], [173.10759, 0.14261], [185.071075, 0.031288], [186.078842, 0.07455], [187.08696, 0.061285], [199.086731, 0.093227], [201.102493, 0.413522], [201.111771, 0.041828], [213.102386, 0.091158], [237.102112, 0.058245], [239.11821, 0.027602], [265.097321, 0.055849]], "ms2_explained_intensity": 1.0}, {"metadata": {"COMPOUND_NAME": "Uncarine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.180000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@H]1[C@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474935", "EXTRACTSCAN": "376", "SCANS": "375", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "375", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-DQDWJNSRSA-N", "SELFIES": "[C][C@@H1][C@H1][C][N][C][C][C@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-02ai-0900000000-6fc79dc31e5fe40d954b"}, "peaks": [[104.049347, 0.042159], [105.069885, 0.05151], [108.080742, 0.078467], [109.051888, 0.060849], [115.05423, 0.379307], [115.061554, 0.037965], [116.049164, 0.054099], [117.057327, 0.334917], [117.065437, 0.032335], [118.06517, 0.224755], [118.072708, 0.025903], [122.023537, 0.045556], [124.039253, 0.219251], [128.049408, 0.030734], [130.065094, 0.23481], [130.072906, 0.026677], [131.07283, 0.024961], [132.044434, 0.632645], [132.052322, 0.05663], [132.080856, 0.840589], [132.088364, 0.081782], [132.107407, 0.033305], [139.038712, 0.025624], [140.049606, 0.074105], [142.06517, 0.76518], [142.07309, 0.071749], [144.044495, 0.032525], [145.052322, 0.027242], [158.060059, 0.110888], [159.067703, 0.058626], [159.091537, 0.042576], [160.075638, 1.0], [160.08374, 0.083584], [169.076157, 0.026847], [178.085907, 0.040583], [185.071381, 0.026077], [187.086472, 0.179229], [199.086472, 0.026116], [201.102295, 0.083493], [279.07608, 0.025931], [281.091919, 0.025927]], "ms2_explained_intensity": 0.9886}, {"metadata": {"COMPOUND_NAME": "Uncarine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.180000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@@H]1[C@H]2CN3CC[C@@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474936", "EXTRACTSCAN": "377", "SCANS": "376", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "376", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-XJKYNJMSSA-N", "SELFIES": "[C][C@@H1][C@H1][C][N][C][C][C@@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-02ai-0900000000-e44bec4b08d8611560b4"}, "peaks": [[104.049599, 0.031537], [105.069809, 0.057316], [108.080849, 0.090542], [115.054298, 0.35549], [115.06163, 0.03338], [116.049606, 0.052682], [117.057396, 0.349066], [117.066071, 0.032395], [118.065063, 0.221237], [122.023758, 0.035728], [124.03936, 0.171694], [130.065094, 0.122297], [132.044449, 0.516914], [132.052292, 0.052474], [132.080902, 0.80726], [132.088715, 0.083039], [132.10733, 0.029084], [140.049438, 0.069546], [142.065155, 0.686396], [142.073425, 0.06398], [145.052078, 0.049294], [158.060211, 0.063914], [160.075775, 1.0], [160.084457, 0.08994], [178.086243, 0.043483], [187.086639, 0.067362], [201.102386, 0.093083]], "ms2_explained_intensity": 0.9881}, {"metadata": {"COMPOUND_NAME": "Uncarine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.180000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]2CN3CC[C@@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474937", "EXTRACTSCAN": "378", "SCANS": "377", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "377", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-QLMFUGSGSA-N", "SELFIES": "[C][C@H1][C@@H1][C][N][C][C][C@@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-02ai-0900000000-3c484fe32b26149d3468"}, "peaks": [[104.0495, 0.033413], [105.069725, 0.043892], [108.080521, 0.10039], [115.054146, 0.29033], [115.061707, 0.032121], [116.049438, 0.039857], [117.057343, 0.273677], [118.065109, 0.174008], [124.039223, 0.06084], [130.06514, 0.160095], [132.044373, 0.403389], [132.052658, 0.042511], [132.080841, 0.681131], [132.088577, 0.066413], [132.105667, 0.025971], [140.049408, 0.057072], [142.06514, 0.571494], [142.073196, 0.052991], [144.080795, 0.048178], [145.052109, 0.034626], [154.065186, 0.03296], [158.059906, 0.11336], [160.07576, 1.0], [160.083984, 0.072797], [160.105377, 0.032399], [168.08049, 0.027444], [172.075684, 0.042527], [187.086945, 0.035259], [201.102051, 0.110048], [213.102203, 0.089522], [237.102112, 0.030851], [265.096954, 0.06729]], "ms2_explained_intensity": 0.988}, {"metadata": {"COMPOUND_NAME": "Uncarine E", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.180000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474938", "EXTRACTSCAN": "379", "SCANS": "378", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "378", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-PFDNRQJHSA-N", "SELFIES": "[C][C@H1][C@@H1][C][N][C][C][C@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-03yl-0910000000-bd4cc2133a4bd020e5b1"}, "peaks": [[104.050011, 0.033555], [105.071159, 0.037397], [108.081024, 0.088031], [115.054077, 0.257567], [115.062607, 0.04508], [116.050621, 0.026699], [117.056946, 0.295], [117.064674, 0.048054], [118.065155, 0.219702], [122.024162, 0.034117], [124.038635, 0.067153], [127.054764, 0.029916], [130.065094, 0.073331], [132.044434, 0.296097], [132.053314, 0.029781], [132.080826, 0.609734], [132.086975, 0.048668], [132.090088, 0.069263], [135.04686, 0.02635], [140.048706, 0.057072], [142.065002, 0.611075], [142.07312, 0.081824], [143.071198, 0.026226], [144.079895, 0.039749], [145.051102, 0.033254], [158.060501, 0.072863], [158.09404, 0.027912], [160.075851, 1.0], [160.084229, 0.122686], [160.10524, 0.027303], [168.08226, 0.031367], [172.078659, 0.026839], [185.071198, 0.041058], [186.077728, 0.028557], [187.085632, 0.048025], [199.088669, 0.029179], [201.101593, 0.17047], [201.110443, 0.030908], [213.101791, 0.175702], [213.111755, 0.025315], [237.099838, 0.037367], [239.117081, 0.02595], [265.096924, 0.13356], [265.132874, 0.035603], [337.155151, 0.044174]], "ms2_explained_intensity": 0.9542}, {"metadata": {"COMPOUND_NAME": "Uncarine F", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.180000", "EXACTMASS": "368.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H]1[C@@H]2CN3CC[C@@]4(C5=CC=CC=C5NC4=O)[C@H]3C[C@@H]2C(C(OC)=O)=CO1", "INCHI": "InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474939", "EXTRACTSCAN": "380", "SCANS": "379", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "379", "FORMULA": "C21H24N2O4", "INCHIAUX": "JMIAZDVHNCCPDM-PMJXBNNDSA-N", "SELFIES": "[C][C@H1][C@@H1][C][N][C][C][C@@][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-02ai-0900000000-6e99cf756da2f5c1e194"}, "peaks": [[104.04921, 0.029338], [105.069901, 0.038069], [108.080635, 0.107209], [115.054115, 0.25509], [115.061646, 0.030671], [116.049408, 0.044673], [117.057259, 0.253204], [117.065041, 0.028582], [118.065033, 0.181902], [124.03936, 0.072936], [130.065063, 0.189708], [131.068649, 0.032806], [132.044342, 0.424889], [132.052277, 0.041556], [132.080826, 0.672621], [132.088638, 0.072985], [140.049286, 0.053894], [142.065125, 0.607791], [142.073395, 0.062375], [144.080658, 0.045689], [145.052322, 0.031582], [154.064896, 0.032833], [158.059921, 0.124067], [160.075684, 1.0], [160.084335, 0.102718], [172.075653, 0.033589], [173.107086, 0.026552], [187.086548, 0.046535], [201.101974, 0.091883], [213.102295, 0.098711], [237.101837, 0.036381], [265.097198, 0.074608]], "ms2_explained_intensity": 0.9934}, {"metadata": {"COMPOUND_NAME": "Undulifoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "341.186000", "EXACTMASS": "340.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1CC[C@H]2[C@H]3[C@@H]1C4=C([C@@]2(COCC3)C(=O)OC)NC5=CC=CC=C54", "INCHI": "InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474940", "EXTRACTSCAN": "381", "SCANS": "381", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "381", "FORMULA": "C20H24N2O3", "INCHIAUX": "ITRBOGBMPGNZBO-AJRGADBESA-N", "SELFIES": "[C][N][C][C][C@H1][C@H1][C@@H1][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C@@][Ring1][=Branch1][Branch1][#Branch1][C][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]", "SPLASH": "splash10-0udl-0920000000-785988c5cdbd81034638"}, "peaks": [[107.07283, 0.031164], [108.080574, 0.031494], [109.088333, 0.043425], [110.096336, 0.030983], [115.054222, 0.026205], [120.080757, 0.094882], [122.096497, 0.110031], [127.054245, 0.11718], [128.049423, 0.066215], [129.06958, 0.02813], [130.065048, 0.174741], [130.072617, 0.030223], [142.065109, 0.082952], [144.080643, 0.047545], [154.065186, 1.0], [154.073074, 0.156064], [154.094009, 0.05019], [165.069763, 0.062019], [166.06517, 0.060576], [167.073029, 0.193036], [167.082779, 0.02934], [168.080719, 0.205175], [168.088791, 0.029198], [170.060043, 0.026974], [179.072815, 0.024946], [180.08075, 0.197194], [180.089462, 0.031652], [181.088501, 0.103043], [182.059967, 0.151377], [182.095718, 0.05412], [186.090851, 0.024999], [191.072632, 0.141021], [192.080704, 0.342561], [192.0896, 0.049736], [193.088577, 0.15866], [194.059982, 0.056403], [194.096359, 0.493003], [194.105042, 0.108604], [194.128448, 0.025313], [204.080612, 0.108224], [205.088623, 0.120982], [206.096268, 0.102411], [207.104126, 0.02983], [208.075455, 0.025851], [208.111816, 0.035946], [214.085968, 0.059777], [217.088394, 0.094056], [218.096252, 0.056177], [220.075623, 0.226339], [220.085251, 0.10544], [220.111679, 0.136844], [222.127167, 0.028962], [224.106888, 0.0264], [232.112167, 0.027538], [252.10144, 0.034582]], "ms2_explained_intensity": 0.9915}, {"metadata": {"COMPOUND_NAME": "Usambarensine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.239000", "EXACTMASS": "432.231", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12C[C@@](CC3=NC=CC4=C3NC5=C4C=CC=C5)([H])/C(CN1CCC6=C2NC7=C6C=CC=C7)=C\\C", "INCHI": "InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474941", "EXTRACTSCAN": "382", "SCANS": "382", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "382", "FORMULA": "C29H28N4", "INCHIAUX": "VUMZOPMHFVDIMF-NLLHOBBWSA-N", "SELFIES": "[H][C@@][C][C@@][Branch2][Ring1][Branch1][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][H][/C][Branch2][Ring1][Branch2][C][N][Ring2][Ring1][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][=C][\\C]", "SPLASH": "splash10-0006-0940000000-ef7854add6efcc44de1f"}, "peaks": [[106.064651, 0.02527], [108.079956, 0.279935], [109.083282, 0.042769], [115.05365, 0.038415], [117.06823, 0.081465], [127.052887, 0.047916], [128.054886, 0.027864], [130.06488, 0.029178], [143.072113, 0.102689], [144.079956, 1.0], [144.186325, 0.024644], [145.08342, 0.206687], [154.063385, 0.045583], [158.095154, 0.073102], [181.075684, 0.085442], [182.082489, 0.052401], [206.088654, 0.042589], [207.098419, 0.037676], [219.095108, 0.038171], [220.099609, 0.024881], [221.106445, 0.061147], [222.12149, 0.050656], [231.090195, 0.033521], [232.097794, 0.095938], [233.103638, 0.065739], [234.119598, 0.035919], [247.12149, 0.190975], [248.125977, 0.074691], [249.136414, 0.046415], [251.15303, 0.254771], [252.156677, 0.108732]], "ms2_explained_intensity": 0.72}, {"metadata": {"COMPOUND_NAME": "Usambarine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "451.286000", "EXACTMASS": "450.278", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12C[C@@](C[C@]3([H])N(C)CCC4=C3NC5=C4C=CC=C5)([H])[C@@H](C=C)CN1CCC6=C2NC7=C6C=CC=C7", "INCHI": "InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474942", "EXTRACTSCAN": "383", "SCANS": "383", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "383", "FORMULA": "C30H34N4", "INCHIAUX": "JICXOAIUPFUZPK-DXBSEXLMSA-N", "SELFIES": "[H][C@@][C][C@@][Branch2][Ring1][O][C][C@][Branch1][C][H][N][Branch1][C][C][C][C][C][=C][Ring1][Branch2][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][H][C@@H1][Branch1][Ring1][C][=C][C][N][Ring2][Ring1][=Branch2][C][C][C][=C][Ring2][Ring1][=N][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-052f-0950100000-199d34c69505da62ab28"}, "peaks": [[106.069397, 0.041967], [108.08522, 0.053107], [115.058281, 0.05334], [117.070732, 0.092729], [118.069839, 0.057655], [120.084358, 0.032554], [122.099709, 0.029382], [127.05748, 0.04685], [128.062714, 0.058718], [129.072784, 0.086892], [130.069504, 0.179098], [131.07486, 0.054695], [132.083969, 0.043052], [134.099854, 0.044422], [143.077362, 0.14547], [144.084702, 1.0], [144.190277, 0.054005], [145.088196, 0.18767], [154.069199, 0.045911], [155.076599, 0.050148], [156.084702, 0.165124], [157.088806, 0.061017], [158.099747, 0.150172], [159.103241, 0.03602], [167.077103, 0.08321], [168.08374, 0.125675], [169.084885, 0.079295], [170.099335, 0.090214], [171.099823, 0.046797], [180.084656, 0.071231], [181.088531, 0.062033], [182.094238, 0.088324], [183.097672, 0.053912], [185.111633, 0.050636], [193.091568, 0.029287], [194.09935, 0.053835], [195.101303, 0.041857], [196.110275, 0.042393], [197.111664, 0.040325], [204.085098, 0.024662], [205.091812, 0.031475], [206.095261, 0.063186], [207.099838, 0.102443], [208.110199, 0.080492], [209.114227, 0.050146], [211.126877, 0.027059], [218.098907, 0.03309], [219.102341, 0.048136], [220.110687, 0.05561], [221.111847, 0.242947], [222.123093, 0.146498], [223.12851, 0.049405], [232.109833, 0.025293], [233.114349, 0.04517], [234.124908, 0.05917], [235.128754, 0.062832], [236.13768, 0.051645], [247.127258, 0.050871], [248.136459, 0.037855], [249.142319, 0.087161], [250.147675, 0.036004], [251.157578, 0.389042], [252.16127, 0.142364], [261.14267, 0.029723], [263.15802, 0.115289], [264.161713, 0.049651], [265.173584, 0.06701], [266.176422, 0.02961], [277.173279, 0.048596], [278.175049, 0.026099], [408.246033, 0.235137], [409.249542, 0.185054], [420.245819, 0.090769], [421.248749, 0.067885], [451.286743, 0.025305], [452.291962, 0.025219]], "ms2_explained_intensity": 0.2514}, {"metadata": {"COMPOUND_NAME": "Vallesamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "341.186000", "EXACTMASS": "340.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(CC2=C3NC4=CC=CC=C24)CC[C@]/1([H])[C@@]3(C(OC)=O)CO", "INCHI": "InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474943", "EXTRACTSCAN": "384", "SCANS": "384", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "384", "FORMULA": "C20H24N2O3", "INCHIAUX": "JZKSIYFJGCTTET-WBUQUAQWSA-N", "SELFIES": "[C][/C][=C][C][N][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][-/Ring1][S][Branch1][C][H][C@@][Ring1][=N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O]", "SPLASH": "splash10-0a4l-0930000000-da5fcc7f6f03f4a5a8bb"}, "peaks": [[103.055862, 0.049611], [105.071037, 0.045157], [106.065201, 0.206404], [106.072357, 0.046815], [107.073662, 0.089074], [108.081139, 0.85235], [108.088326, 0.207382], [108.097496, 0.051697], [108.105118, 0.050129], [109.088707, 0.138259], [109.095619, 0.05059], [110.097221, 0.406522], [110.103432, 0.052223], [115.054268, 0.082475], [117.056473, 0.064943], [118.065315, 0.053339], [120.081696, 0.039695], [122.09594, 0.040908], [122.101158, 0.043815], [123.105247, 0.079309], [124.111816, 0.042224], [126.091805, 0.086995], [127.055122, 0.143881], [127.061035, 0.04304], [128.049759, 0.091965], [128.054977, 0.038883], [128.061722, 0.066479], [128.064514, 0.052694], [129.070007, 0.116111], [130.065979, 0.251073], [130.073547, 0.060141], [131.073868, 0.213535], [132.080444, 0.0991], [142.065323, 0.090261], [143.072525, 0.051726], [144.081238, 1.0], [144.088943, 0.216072], [144.10051, 0.045991], [144.108994, 0.041698], [152.051376, 0.03472], [154.066116, 0.517312], [154.075226, 0.115088], [155.072327, 0.10895], [156.043716, 0.040532], [156.082153, 0.120475], [157.054535, 0.041636], [157.091095, 0.042566], [160.075928, 0.042932], [165.068359, 0.077572], [166.06546, 0.04382], [167.073471, 0.341942], [167.082733, 0.114401], [168.082199, 0.103187], [170.061157, 0.092645], [172.075729, 0.142821], [178.063995, 0.04928], [180.081085, 0.37986], [180.092133, 0.067734], [181.088623, 0.117408], [181.093781, 0.053616], [181.09845, 0.034095], [182.06105, 0.070717], [182.09848, 0.063717], [191.071579, 0.03776], [192.080399, 0.193371], [192.086411, 0.064274], [192.091248, 0.059122], [193.089325, 0.19174], [193.097244, 0.037988], [194.096817, 0.281235], [204.081863, 0.149129], [205.089111, 0.114637], [205.10257, 0.037398], [206.083572, 0.074616], [206.097565, 0.385643], [206.105087, 0.105132], [207.105469, 0.52192], [207.116043, 0.088327], [208.112701, 0.144616], [208.121338, 0.054276], [209.120026, 0.043629], [216.080154, 0.041762], [217.08847, 0.057353], [218.096054, 0.089843], [218.106613, 0.039274], [219.092331, 0.10565], [219.103485, 0.10749], [219.109055, 0.055458], [220.075058, 0.067417], [220.100128, 0.102265], [220.114197, 0.054831], [221.08667, 0.045044], [221.106918, 0.187469], [221.117737, 0.043409], [221.122681, 0.055967], [222.128311, 0.207179], [222.137192, 0.034257], [232.111862, 0.037205], [233.107513, 0.044196], [234.093216, 0.06005], [234.126068, 0.056638], [234.129929, 0.04463], [235.123764, 0.083488], [235.133484, 0.041929], [236.129761, 0.04528], [247.124008, 0.045428], [249.140778, 0.066626], [252.101227, 0.078721], [263.151855, 0.035754], [1165.401001, 0.044703]], "ms2_explained_intensity": 0.8866}, {"metadata": {"COMPOUND_NAME": "Valparicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "277.170000", "EXACTMASS": "276.163", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN2[C@@]3([H])C[C@]/1([H])C(C4=NC5=CC=CC=C5[C@@]43CC2)=C", "INCHI": "InChI=1S/C19H20N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h3-7,14,17H,2,8-11H2,1H3/b13-3-/t14-,17+,19-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474944", "EXTRACTSCAN": "385", "SCANS": "385", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "385", "FORMULA": "C19H20N2", "INCHIAUX": "KFXIUXCXSKTCNK-ZKHUDAJZSA-N", "SELFIES": "[C][/C][=C][C][N][C@@][Branch1][C][H][C][C@][-/Ring1][#Branch1][Branch1][C][H][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][Ring1][#C][C][C][Ring2][Ring1][C][=C]", "SPLASH": "splash10-0159-0690000000-63cbd91dff381707f464"}, "peaks": [[103.054558, 0.081371], [105.069962, 0.067328], [106.065178, 0.092803], [107.072487, 0.034592], [108.081459, 0.033387], [115.054298, 0.351448], [115.061668, 0.061283], [116.049706, 0.034705], [117.057701, 0.097099], [117.070251, 0.059776], [118.064964, 0.061926], [120.081276, 0.049468], [127.054314, 0.114837], [128.050079, 0.072008], [128.062027, 0.116718], [129.069977, 0.079849], [130.065323, 0.310671], [130.072708, 0.051325], [131.073395, 0.050017], [139.054428, 0.032832], [140.049774, 0.045456], [141.070206, 0.043191], [142.065491, 0.082923], [143.073105, 0.116062], [144.081421, 0.163393], [151.054352, 0.048424], [152.049759, 0.036696], [152.062363, 0.084234], [153.069916, 0.041474], [154.065308, 0.207464], [154.074661, 0.032598], [155.073334, 0.077426], [156.080612, 0.066142], [165.06955, 0.075396], [166.065109, 0.093715], [167.073212, 0.50356], [167.082123, 0.078498], [168.068558, 0.078407], [168.080887, 0.211309], [168.089401, 0.038324], [169.07634, 0.298687], [169.085861, 0.062721], [171.091324, 0.03789], [176.061859, 0.045796], [177.070633, 0.035891], [178.064804, 0.052561], [178.077942, 0.059604], [179.072906, 0.111163], [179.08493, 0.039021], [180.081039, 0.529706], [180.089844, 0.09171], [181.076004, 0.045313], [181.088776, 0.219347], [181.098099, 0.039277], [182.084167, 0.070061], [182.096207, 0.068438], [183.09169, 0.037822], [190.065582, 0.042359], [191.07309, 0.381179], [191.082718, 0.078515], [192.081009, 0.339384], [192.090622, 0.067908], [193.088593, 0.319406], [193.097824, 0.067924], [194.096573, 0.36415], [194.105484, 0.082825], [195.091949, 0.099458], [195.102234, 0.035111], [202.07756, 0.062499], [203.073456, 0.114097], [203.084061, 0.031715], [204.08107, 1.0], [204.08992, 0.186399], [204.113174, 0.045228], [205.076035, 0.07856], [205.088562, 0.262058], [205.097778, 0.04456], [206.08403, 0.315489], [206.096405, 0.420615], [206.106323, 0.08745], [207.091858, 0.185836], [207.103806, 0.11097], [208.100464, 0.04308], [208.112137, 0.076989], [209.107468, 0.03987], [216.081039, 0.159163], [217.076096, 0.054902], [217.088898, 0.685542], [217.098907, 0.11532], [218.084, 0.085735], [218.096695, 0.896605], [218.106049, 0.148827], [218.130753, 0.038795], [219.091827, 0.261747], [219.103119, 0.149158], [219.114777, 0.03324], [220.100159, 0.077198], [220.112167, 0.157408], [221.107758, 0.228032], [221.117569, 0.051406], [228.080765, 0.168965], [229.08847, 0.156782], [229.098679, 0.038186], [230.096695, 0.561346], [230.106003, 0.096705], [231.091888, 0.17672], [231.103958, 0.193749], [231.114746, 0.036415], [232.099625, 0.308555], [232.111954, 0.4626], [232.122223, 0.09022], [232.135696, 0.033441], [233.107407, 0.243975], [233.119064, 0.084819], [234.128159, 0.07363], [235.123322, 0.058273], [242.096878, 0.1409], [243.104431, 0.113201], [244.112457, 0.567158], [244.122787, 0.094182], [245.10759, 0.187081], [245.119125, 0.056396], [246.115662, 0.132468], [246.126968, 0.06012], [247.123184, 0.322829], [247.133484, 0.065555], [258.128693, 0.033302], [261.138977, 0.117013]], "ms2_explained_intensity": 0.9053}, {"metadata": {"COMPOUND_NAME": "Vellosimine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "293.165000", "EXACTMASS": "292.158", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@@H]2C[C@@](N1[C@H](C2(C=O)[H])C3)([H])C4=C3C5=C(N4)C=CC=C5", "INCHI": "InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474945", "EXTRACTSCAN": "386", "SCANS": "386", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "386", "FORMULA": "C19H20N2O", "INCHIAUX": "MHASSCPGKAMILD-GJKVQYCKSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@@H1][C][C@@][Branch1][S][N][Ring1][Branch1][C@H1][Branch1][=Branch2][C][Ring1][=Branch1][Branch1][Ring1][C][=O][H][C][Branch1][C][H][C][=C][Ring1][Ring2][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-00sc-0920000000-230e485a0a12e5e5766b"}, "peaks": [[102.047218, 0.025425], [103.054062, 0.073233], [104.054375, 0.036423], [106.064568, 0.211378], [107.072655, 0.102126], [108.080383, 0.394098], [109.082047, 0.043052], [110.095085, 0.030884], [115.053032, 0.189277], [116.056595, 0.078297], [117.05999, 0.196001], [118.065178, 0.14116], [119.071762, 0.041737], [120.07901, 0.055341], [121.052101, 0.325053], [122.056305, 0.035671], [122.095299, 0.08313], [127.053535, 0.133298], [128.058197, 0.339018], [129.066956, 0.182142], [130.064178, 0.684465], [131.069641, 0.104153], [132.07869, 0.034518], [134.058533, 0.074939], [136.074799, 1.0], [137.080231, 0.243804], [142.062744, 0.030422], [142.069809, 0.02931], [143.074387, 0.311594], [144.079514, 0.408002], [145.084869, 0.093952], [146.094727, 0.123261], [152.061295, 0.056765], [154.063843, 0.232084], [154.090942, 0.055302], [155.070999, 0.196398], [156.078705, 0.222467], [157.085175, 0.120889], [158.09639, 0.16296], [163.100739, 0.02865], [165.068542, 0.044892], [166.063934, 0.032535], [167.071381, 0.293394], [168.078644, 0.272074], [168.133957, 0.026547], [169.081711, 0.087951], [170.094757, 0.292652], [171.097214, 0.063046], [172.109711, 0.057912], [173.112839, 0.028046], [178.067108, 0.040454], [179.072113, 0.04467], [180.0793, 0.249851], [181.08374, 0.084682], [182.093628, 0.061899], [183.09201, 0.032433], [188.105255, 0.140382], [191.07164, 0.089663], [192.078476, 0.096898], [193.086502, 0.076797], [194.093506, 0.113616], [195.097305, 0.047373], [196.105103, 0.032665], [204.07872, 0.153765], [205.086243, 0.104971], [206.089539, 0.137478], [207.093262, 0.114101], [208.10141, 0.091595], [216.081055, 0.038871], [217.086929, 0.103214], [218.092941, 0.066887], [219.08905, 0.046297], [220.10759, 0.101084], [221.109985, 0.05879], [222.122147, 0.034225], [230.09024, 0.036735], [231.097961, 0.040973], [232.107376, 0.028025], [233.110352, 0.0416], [237.138229, 0.132295], [243.094772, 0.037258], [245.107025, 0.038846], [247.121719, 0.025219], [249.139297, 0.02972], [259.122162, 0.030882], [260.125031, 0.033244], [265.168335, 0.445799], [266.172455, 0.077619], [275.153656, 0.024853], [295.177704, 0.030131]], "ms2_explained_intensity": 0.564}, {"metadata": {"COMPOUND_NAME": "Venalstonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.191000", "EXACTMASS": "336.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@@H]1C[C@@]2([C@@]34[H])C=CCN4CC[C@]53C6=CC=CC=C6N[C@]15CC2)=O", "INCHI": "InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474946", "EXTRACTSCAN": "387", "SCANS": "387", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "387", "FORMULA": "C21H24N2O2", "INCHIAUX": "ZHVZVHMDHAWEBG-NWRWZVFGSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][#Branch1][C@@H1][C][C@@][Branch1][Ring1][C@][H][C][=C][C][N][Ring1][=Branch1][C][C][C@@][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@][Ring2][Ring1][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2][=O]", "SPLASH": "splash10-03xu-0890000000-99f88568bedbb9e2a1f9"}, "peaks": [[103.054329, 0.030785], [105.069977, 0.23614], [115.054359, 0.145592], [117.070038, 0.345353], [117.077164, 0.028004], [118.077507, 0.025206], [119.085732, 0.129414], [120.081017, 0.036049], [127.054497, 0.048679], [129.069962, 0.025649], [130.065353, 0.10626], [132.081024, 0.086616], [134.096527, 0.02666], [142.065338, 0.086061], [143.073212, 0.09009], [144.081131, 0.600343], [144.096939, 0.031893], [144.109131, 0.02546], [145.065063, 0.056946], [156.080963, 0.050813], [158.08403, 0.036177], [159.091736, 0.096645], [167.0728, 0.031502], [168.080933, 0.039124], [169.076248, 0.056751], [180.080902, 0.038518], [183.091705, 0.03485], [194.096832, 0.035667], [196.075668, 0.030298], [204.080856, 0.066769], [205.088623, 0.046942], [206.096497, 0.053651], [217.088913, 0.062807], [218.096634, 0.090223], [219.104385, 0.05226], [220.112244, 0.198755], [221.08374, 0.035423], [230.096619, 0.085847], [231.104477, 0.088791], [232.112152, 0.053457], [233.083527, 0.029988], [234.091537, 0.064333], [234.127899, 0.033891], [244.112228, 0.089726], [245.120041, 0.080406], [246.091415, 0.044717], [246.128006, 0.111693], [249.138718, 0.090805], [258.091431, 0.036968], [258.127899, 0.045095], [260.1073, 0.061083], [260.144012, 1.0], [260.181091, 0.047885], [262.122589, 0.046232], [272.106964, 0.033342], [273.114655, 0.026836], [276.138611, 0.10479], [286.122864, 0.037203], [288.13855, 0.053364], [318.149139, 0.040283], [320.164856, 0.183908]], "ms2_explained_intensity": 0.9767}, {"metadata": {"COMPOUND_NAME": "Venecurine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M]+", "IONMODE": "Positive", "PEPMASS": "325.191000", "EXACTMASS": "325.192", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC1(O)OCC2C3CC4c5[nH]c6ccccc6c5CC2[N+]4(C)CC13", "INCHI": "InChI=1S/C20H25N2O2/c1-20(23)15-9-22(2)17-8-13-11-5-3-4-6-16(11)21-19(13)18(22)7-12(15)14(17)10-24-20/h3-6,12,14-15,17-18,21,23H,7-10H2,1-2H3/q+1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474947", "EXTRACTSCAN": "388", "SCANS": "388", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "388", "FORMULA": "C20H25N2O2+", "INCHIAUX": "IUWWDZMOTFHSLA-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch1][C][O][O][C][C][C][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][Ring1][#C][N+1][Ring1][=N][Branch1][C][C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][C]", "SPLASH": "splash10-05al-0910000000-c7b562de0ef836dd583a"}, "peaks": [[103.054153, 0.027787], [105.069824, 0.030667], [106.065063, 0.045678], [107.072937, 0.265142], [107.08004, 0.034342], [108.080666, 0.975289], [108.087654, 0.108276], [108.104988, 0.027247], [110.096359, 0.192744], [110.103378, 0.026248], [115.054176, 0.032436], [117.057182, 0.065179], [117.069626, 0.06022], [118.064888, 0.072942], [119.072922, 0.031568], [120.080772, 0.266322], [120.087898, 0.035016], [121.088562, 0.175296], [121.09594, 0.026001], [122.096329, 0.434841], [122.103539, 0.052067], [124.075432, 0.039677], [127.05407, 0.033842], [128.061661, 0.037564], [129.06987, 0.10227], [130.065048, 0.239663], [130.072739, 0.032694], [131.072998, 0.103769], [132.08078, 0.139186], [134.096466, 0.900944], [134.103775, 0.087282], [134.123383, 0.037096], [138.091385, 0.036018], [143.07283, 0.107326], [144.080826, 1.0], [144.088943, 0.13393], [144.108734, 0.041033], [150.091354, 0.175752], [152.107132, 0.035715], [154.065079, 0.080242], [155.073074, 0.067312], [156.080719, 0.175878], [158.096313, 0.082014], [164.106827, 0.038326], [167.072876, 0.218521], [167.082092, 0.031847], [168.080704, 0.261317], [168.089401, 0.030456], [168.10199, 0.1383], [176.106888, 0.030186], [180.080643, 0.252376], [180.089386, 0.035618], [181.088593, 0.136488], [182.096497, 0.138633], [183.09166, 0.037611], [184.112152, 0.035968], [192.080505, 0.034039], [193.088593, 0.128162], [194.096451, 0.22147], [194.10582, 0.029175], [196.111862, 0.15556], [204.08075, 0.053113], [205.088699, 0.053657], [206.096146, 0.104751], [207.104324, 0.054233], [208.111771, 0.115305], [209.107254, 0.035349], [211.12294, 0.03698], [217.088013, 0.025256], [218.096268, 0.070652], [219.103851, 0.08809], [220.112106, 0.041015], [222.127487, 0.062309], [223.123276, 0.035231], [232.111938, 0.027062], [234.127487, 0.049142], [235.122864, 0.050997], [237.138458, 0.028349], [249.138611, 0.048463], [263.154297, 0.057206], [265.16983, 0.062893], [291.148712, 0.040958]]}, {"metadata": {"COMPOUND_NAME": "Villalstonidine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "691.383000", "EXACTMASS": "690.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@H]2CC(C3=CC=CC=C3N4C)=C4[C@H]1C[C@@]5([H])[C@]([C@](C)(O6)OC[C@]52[H])([H])C[C@]78[C@@]6([C@@](C[C@@]9([H])/C(C%10)=C\\C)([H])N%10CC8)N([C@@](CO)9C(OC)=O)C%11=CC=CC=C%117", "INCHI": "InChI=1S/C42H50N4O5/c1-6-24-21-45-16-15-40-20-31-26-17-35-37-27(25-11-7-9-13-32(25)44(37)4)18-34(43(35)3)28(26)22-50-39(31,2)51-42(40)36(45)19-30(24)41(23-47,38(48)49-5)46(42)33-14-10-8-12-29(33)40/h6-14,26,28,30-31,34-36,47H,15-23H2,1-5H3/b24-6-/t26-,28-,30+,31+,34-,35-,36+,39+,40+,41?,42+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474948", "EXTRACTSCAN": "389", "SCANS": "389", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "389", "FORMULA": "C42H50N4O5", "INCHIAUX": "OQNCJYKKNNGSMH-KNRHFPNESA-N", "SELFIES": "[C][N][C@@H1][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Ring1][C@H1][Ring1][=C][C][C@@][Branch1][C][H][C@][Branch1][P][C@][Branch1][C][C][Branch1][C][O][O][C][C@][Ring1][=Branch2][Ring2][Ring1][#Branch1][H][Branch1][C][H][C][C@@][C@@][Ring1][=Branch2][Branch2][Ring1][=Branch2][C@@][Branch1][N][C][C@@][Branch1][C][H][/C][Branch1][C][C][=C][\\C][Branch1][C][H][N][Ring1][Branch1][C][C][Ring1][=C][N][Branch1][=C][C@][Branch1][Ring1][C][O][Ring1][N][C][Branch1][Ring1][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N]", "SPLASH": "splash10-00di-0976007000-5940b20ddd9fda64c2c2"}, "peaks": [[105.070305, 0.063402], [106.06282, 0.043802], [109.064529, 0.449614], [109.071922, 0.05279], [109.074646, 0.032614], [122.095795, 0.100462], [126.093216, 0.03527], [132.081131, 0.047428], [134.1008, 0.050102], [144.080582, 0.098964], [148.110428, 0.034674], [150.092667, 0.067388], [158.094559, 0.09665], [158.101837, 0.044436], [168.101624, 0.16698], [182.097717, 0.05901], [183.06868, 0.042063], [184.114761, 0.037519], [194.095657, 0.066149], [194.118332, 0.07119], [194.126831, 0.034446], [197.104431, 0.096919], [197.109818, 0.115411], [199.123611, 0.21759], [199.134277, 0.043298], [210.088791, 0.033665], [211.124512, 0.188713], [211.133133, 0.045249], [212.129776, 0.077908], [220.111313, 0.031936], [223.12291, 0.165986], [223.129532, 0.081793], [223.136063, 0.033099], [228.101028, 0.029914], [232.110718, 0.069068], [236.105606, 0.050016], [238.123199, 0.039241], [247.134903, 0.031623], [248.139557, 0.035717], [249.139648, 0.095338], [251.121826, 0.029928], [251.150772, 0.041203], [251.156982, 0.107905], [251.163681, 0.037838], [253.170288, 0.062963], [260.103516, 0.048998], [264.140717, 0.041452], [272.143341, 0.052556], [275.154846, 0.035095], [278.151947, 0.125704], [278.163788, 0.043326], [278.176544, 0.029812], [280.110138, 0.05055], [292.174774, 0.030115], [303.189545, 0.044359], [309.194855, 0.032925], [319.18042, 0.032898], [321.196014, 1.0], [321.227905, 0.037241], [321.236725, 0.045409], [323.201538, 0.036479], [324.15509, 0.030719], [339.206451, 0.144675], [339.219971, 0.070487], [351.166748, 0.038271], [353.1875, 0.064804], [354.167328, 0.043265], [393.21701, 0.033485], [445.249359, 0.036047], [613.367432, 0.033753], [626.333008, 0.035254], [631.360901, 0.068736], [658.750061, 0.032009], [661.372009, 0.147461], [661.379822, 0.074889], [673.375488, 0.417819], [673.391846, 0.163355], [673.418091, 0.032302], [691.384827, 0.644144], [691.414185, 0.067575], [691.433594, 0.040288]], "ms2_explained_intensity": 0.7982}, {"metadata": {"COMPOUND_NAME": "Villalstonine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "661.375000", "EXACTMASS": "660.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H](C2C(OC)=O)C[C@H]3[C@@]4(O5)N2C6=CC=CC=C6[C@@]4(CC7[C@]5(C)OCC8C7CC9C%10=C(C(C=CC=C%11)=C%11N%10C)CC8N9C)CCN3C\\1", "INCHI": "InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26?,28?,30?,33?,34?,35-,37-,39+,40-,41-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474949", "EXTRACTSCAN": "390", "SCANS": "390", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "390", "FORMULA": "C41H48N4O4", "INCHIAUX": "XXNYZYBYNFRERU-UILZBOIPSA-N", "SELFIES": "[C][/C][=C][C@@H1][Branch1][Branch2][C][C][Branch1][Ring1][O][C][=O][C][C@H1][C@@][Branch1][C][O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][#Branch2][Branch2][Ring2][O][C][C][C@][Ring1][N][Branch1][C][C][O][C][C][C][Ring1][#Branch1][C][C][C][=C][Branch1][#C][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][Ring1][=Branch2][C][C][C][Ring1][S][N][Ring1][=C][C][C][C][N][Ring2][Ring2][=Branch1][C][-\\Ring2][Ring2][#C]", "SPLASH": "splash10-08mj-0952004000-7d026fb36466e5581383"}, "peaks": [[108.077988, 0.058336], [109.061523, 0.375899], [111.076546, 0.034783], [122.093208, 0.049487], [124.072601, 0.088422], [132.07692, 0.047861], [134.091537, 0.057411], [138.088013, 0.030905], [143.067993, 0.029684], [144.07666, 0.239698], [145.08168, 0.050293], [146.090561, 0.02911], [150.088654, 0.037515], [156.074051, 0.039199], [157.082962, 0.029998], [158.091965, 0.362388], [159.095718, 0.062098], [167.069183, 0.071489], [168.078369, 0.070813], [168.093567, 0.05823], [169.085419, 0.043114], [170.092911, 0.09949], [171.09465, 0.029107], [172.106522, 0.0441], [176.101135, 0.058045], [181.084671, 0.085717], [182.092072, 0.259446], [183.092743, 0.107633], [184.107071, 0.128739], [185.103195, 0.025522], [193.081573, 0.028623], [194.095306, 0.178603], [195.095673, 0.066736], [196.103897, 0.076581], [197.102997, 0.459787], [198.108643, 0.088919], [199.119125, 0.341986], [200.120148, 0.051948], [206.090302, 0.034449], [208.107208, 0.130136], [209.111572, 0.054033], [210.121185, 0.065034], [211.118134, 0.184189], [212.125885, 0.089548], [218.093491, 0.026875], [219.100876, 0.035696], [220.107468, 0.120697], [221.111832, 0.061673], [222.122009, 0.060452], [223.119064, 0.248422], [224.121124, 0.05691], [225.133942, 0.035257], [228.100266, 0.058798], [231.100586, 0.030928], [232.108765, 0.059039], [233.110123, 0.040813], [234.119064, 0.065945], [235.123703, 0.064372], [236.128555, 0.067632], [237.132996, 0.051991], [238.117935, 0.037563], [246.121994, 0.050499], [247.126404, 0.058508], [248.132965, 0.068909], [249.131927, 0.075338], [250.133713, 0.035993], [251.148407, 0.094184], [252.141602, 0.034225], [261.133942, 0.037573], [263.148651, 0.060551], [264.135071, 0.065781], [275.150299, 0.040917], [277.163818, 0.031762], [278.155518, 0.065361], [290.153351, 0.05071], [295.140625, 0.026249], [321.192352, 0.626299], [321.34848, 0.026574], [322.196259, 0.144292], [323.179901, 0.05584], [335.171417, 0.060477], [339.20578, 0.079318], [643.364075, 0.100785], [644.367371, 0.044623], [645.362793, 0.025137], [659.355835, 0.030141], [661.376038, 1.0], [662.378479, 0.473502], [663.381409, 0.11668], [664.380005, 0.024804]], "ms2_explained_intensity": 0.6261}, {"metadata": {"COMPOUND_NAME": "Vinblastine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "811.428000", "EXACTMASS": "810.42", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@@]1(CC)C[C@@](C[N@@](CC2)C1)([H])C[C@@](C3=C(OC)C=C(N(C)C4[C@@]56[C@]7([H])[C@](C=CCN7CC6)(CC)[C@@H](OC(C)=O)[C@]4(O)C(OC)=O)C5=C3)(C(OC)=O)C8=C2C9=CC=CC=C9N8", "INCHI": "InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38?,39+,42-,43+,44+,45-,46-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474951", "EXTRACTSCAN": "392", "SCANS": "392", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "392", "FORMULA": "C46H58N4O9", "INCHIAUX": "JXLYSJRDGCGARV-FTZBXFTGSA-N", "SELFIES": "[O][C@@][Branch1][Ring1][C][C][C][C@@][Branch1][#Branch2][C][N@@][Branch1][Ring1][C][C][C][Ring1][#Branch2][Branch1][C][H][C][C@@][Branch2][=Branch1][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Branch1][C][N][Branch1][C][C][C][C@][C@][Branch1][C][H][C@][Branch1][O][C][=C][C][N][Ring1][#Branch1][C][C][Ring1][#Branch2][Branch1][Ring1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][O][C][Branch1][Ring1][O][C][=O][C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][Ring2][Ring2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]", "SPLASH": "splash10-00dl-0952010000-757d94cdb658dfac128f"}, "peaks": [[100.075691, 0.031444], [103.052925, 0.03438], [105.068161, 0.06816], [106.065224, 0.076785], [107.076599, 0.114627], [108.079865, 0.163666], [109.095619, 0.042084], [110.095787, 0.289738], [115.051369, 0.047001], [117.065331, 0.0907], [119.037399, 0.051835], [120.08091, 0.037002], [121.06562, 0.091944], [121.085632, 0.029881], [122.095749, 0.401843], [124.111748, 0.403956], [126.125893, 0.058283], [127.053703, 0.025489], [128.060226, 0.030106], [128.104477, 0.040687], [129.068207, 0.03157], [130.063995, 0.152826], [133.05899, 0.025645], [133.064209, 0.046744], [134.058258, 0.035886], [134.095383, 0.08909], [135.087219, 0.032873], [135.102539, 0.052235], [136.111557, 0.256528], [138.090973, 0.027853], [138.127304, 0.166898], [140.107178, 0.229354], [142.063278, 0.040335], [143.073105, 0.062189], [144.080704, 1.0], [145.082657, 0.061512], [146.095963, 0.041533], [148.111038, 0.046904], [154.064301, 0.103913], [154.121902, 0.214913], [156.079819, 0.146408], [156.137466, 0.0986], [157.087387, 0.068016], [158.095566, 0.104468], [160.073883, 0.026089], [162.091217, 0.083103], [164.106003, 0.168582], [166.122055, 0.038602], [167.070084, 0.113206], [168.080032, 0.153312], [169.079163, 0.16718], [170.094543, 0.148184], [171.098709, 0.066228], [172.07431, 0.047985], [172.110596, 0.096583], [173.084305, 0.050531], [174.092728, 0.175096], [176.105713, 0.039103], [180.079651, 0.06517], [181.084503, 0.034517], [182.092331, 0.099733], [183.096176, 0.051606], [184.099411, 0.04088], [185.109421, 0.026014], [186.089996, 0.062373], [187.098221, 0.069009], [188.10701, 0.253168], [189.109772, 0.033545], [190.120331, 0.026218], [194.100342, 0.117565], [195.09816, 0.036331], [196.100769, 0.044262], [197.104523, 0.03268], [198.092224, 0.052561], [199.1008, 0.034822], [200.10614, 0.218329], [201.111679, 0.052894], [202.121338, 0.214577], [206.090027, 0.025105], [206.116135, 0.027407], [209.106354, 0.065014], [210.113083, 0.042742], [212.111694, 0.112677], [213.109619, 0.030795], [214.120865, 0.210681], [215.123764, 0.02974], [216.133331, 0.030153], [221.10878, 0.036158], [222.111938, 0.101726], [223.117126, 0.043633], [224.128159, 0.882138], [225.138657, 0.677212], [226.139236, 0.116478], [228.103348, 0.078723], [230.114853, 0.026749], [235.119705, 0.05121], [236.133255, 0.03554], [237.127335, 0.03673], [238.131958, 0.055634], [240.116394, 0.043586], [242.115997, 0.027393], [246.113358, 0.046625], [247.122864, 0.035312], [248.123291, 0.036885], [249.133194, 0.051889], [250.120972, 0.045391], [251.150436, 0.037502], [252.137787, 0.052448], [254.112228, 0.031452], [258.11261, 0.083389], [260.128265, 0.103569], [261.136383, 0.026376], [262.142029, 0.038534], [263.150024, 0.088661], [264.137604, 0.027444], [265.166534, 0.076988], [266.138397, 0.037366], [270.112915, 0.035855], [272.128357, 0.092379], [273.137054, 0.026294], [275.146393, 0.031051], [277.165497, 0.079497], [278.151306, 0.03285], [279.143707, 0.030671], [281.162476, 0.101396], [282.125641, 0.035895], [283.176392, 0.04407], [284.130035, 0.063551], [289.138123, 0.027244], [290.14325, 0.02701], [291.147552, 0.034846], [293.166199, 0.024811], [295.178802, 0.134378], [296.128235, 0.033642], [297.135376, 0.049864], [298.14502, 0.032195], [300.129547, 0.033524], [303.14743, 0.030721], [304.158508, 0.036255], [305.165588, 0.092561], [306.16803, 0.027306], [309.139923, 0.030294], [310.145172, 0.060116], [311.14621, 0.031927], [312.134552, 0.034558], [313.137268, 0.052076], [314.143524, 0.028131], [321.19632, 0.053803], [323.174042, 0.083094], [324.171448, 0.024721], [325.131409, 0.036903], [326.138916, 0.036434], [327.14447, 0.058585], [329.163086, 0.074454], [331.176453, 0.025984], [335.168793, 0.0279], [337.135193, 0.02801], [337.187683, 0.08146], [341.157776, 0.068936], [349.188141, 0.060514], [353.185791, 0.250211], [354.179474, 0.030276], [355.19696, 0.141303], [365.17276, 0.027498], [367.192444, 0.036603], [369.164368, 0.037291], [379.20108, 0.037679], [381.207886, 0.051474], [393.209839, 0.029545], [411.218719, 0.024798], [434.229858, 0.025116], [450.250977, 0.026263], [462.253906, 0.066236], [464.266815, 0.057989], [469.235107, 0.036585], [480.260681, 0.079908], [482.277618, 0.054135], [490.252197, 0.0528], [492.267548, 0.027715], [508.253693, 0.058658], [510.276062, 0.054919], [522.275269, 0.213237], [523.278625, 0.028386], [524.288574, 0.146941], [540.284546, 0.119949], [542.301086, 0.341667], [543.301575, 0.039178], [649.374634, 0.047544], [673.37146, 0.027754], [691.385315, 0.047244], [719.377991, 0.05051], [733.397644, 0.081497], [751.403992, 0.26121], [752.414673, 0.028676], [793.41803, 0.08302], [810.412537, 0.087521], [811.426819, 0.551673], [812.4328, 0.055302]], "ms2_explained_intensity": 0.9075}, {"metadata": {"COMPOUND_NAME": "Vincadifformine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "339.207000", "EXACTMASS": "338.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]1([C@@]23[H])CCCN3CC[C@]42C5=CC=CC=C5NC4=C(C(OC)=O)C1", "INCHI": "InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474952", "EXTRACTSCAN": "393", "SCANS": "393", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "393", "FORMULA": "C21H26N2O2", "INCHIAUX": "GIGFIWJRTMBSRP-ACRUOGEOSA-N", "SELFIES": "[C][C][C@][Branch1][Ring1][C@][H][C][C][C][N][Ring1][=Branch1][C][C][C@@][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring2][Ring1][Branch2]", "SPLASH": "splash10-00xr-0930000000-f732517e2dd5554982c6"}, "peaks": [[108.080856, 0.10012], [109.088486, 0.151107], [109.095337, 0.027301], [110.096558, 0.325163], [110.103302, 0.054265], [115.054276, 0.032044], [122.096642, 0.129923], [124.112206, 1.0], [124.119484, 0.112525], [124.137741, 0.052817], [129.069656, 0.037764], [130.065155, 0.079079], [136.112289, 0.032286], [138.127899, 0.34883], [138.135437, 0.061005], [141.069885, 0.036215], [142.065262, 0.047025], [143.073059, 0.034812], [144.080902, 0.08007], [154.065216, 0.086701], [155.073151, 0.036632], [156.080933, 0.080323], [157.088791, 0.037216], [167.073074, 0.254404], [167.081223, 0.043376], [168.081055, 0.373264], [168.089371, 0.063053], [169.088074, 0.028024], [170.096497, 0.110792], [170.104477, 0.036758], [180.080719, 0.101021], [181.08873, 0.07532], [182.096237, 0.145689], [182.104614, 0.027845], [193.088608, 0.05987], [194.09668, 0.168599], [194.105408, 0.028], [195.103546, 0.055708], [196.076187, 0.029621], [196.111542, 0.027129], [205.088669, 0.052088], [206.096161, 0.078688], [207.104095, 0.148906], [208.112122, 0.111992], [209.119705, 0.043016], [210.091232, 0.038386], [210.127563, 0.033691], [218.096222, 0.036255], [220.112289, 0.103404], [220.121994, 0.026277], [221.107437, 0.063461], [221.11911, 0.058931], [222.115692, 0.03248], [222.127502, 0.134338], [222.137711, 0.025746], [232.112167, 0.039625], [233.119553, 0.030191], [234.127945, 0.038384], [235.099213, 0.027267], [235.122925, 0.068769], [236.143433, 0.07441], [237.138672, 0.034373], [246.127655, 0.032468], [248.106903, 0.026298], [248.143311, 0.026233], [249.114395, 0.039233], [249.138702, 0.120454], [249.148407, 0.026815], [250.12236, 0.049805], [250.15863, 0.032921], [251.154327, 0.025846], [277.13382, 0.050752], [279.185303, 0.044477], [307.180573, 0.099869], [307.191986, 0.025309]], "ms2_explained_intensity": 0.9486}, {"metadata": {"COMPOUND_NAME": "Vincamajine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.202000", "EXACTMASS": "366.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=CC=C5C4([C@@H]6O)C[C@@H](C26C(OC)=O)N3C\\1", "INCHI": "InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4-/t14-,16-,17-,18+,19-,21?,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474953", "EXTRACTSCAN": "394", "SCANS": "394", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "394", "FORMULA": "C22H26N2O3", "INCHIAUX": "DOUQNGAJTIRQPP-NPWUBBBWSA-N", "SELFIES": "[C][/C][=C][C@@H1][C][C@@][Branch1][C][H][C@@][Branch1][C][H][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][Ring1][C@@H1][O][C][C@@H1][Branch1][=N][C][Ring2][Ring1][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=O][N][Ring2][Ring1][#Branch1][C][-\\Ring2][Ring1][O]", "SPLASH": "splash10-014i-0903000000-9c51a5dccd3980952f38"}, "peaks": [[105.068436, 0.028087], [106.064796, 0.083991], [107.070847, 0.031809], [108.079842, 0.110552], [115.053566, 0.072952], [117.060959, 0.062661], [118.064629, 0.040539], [120.080284, 0.026121], [128.057327, 0.032436], [129.067261, 0.025516], [130.065094, 0.070564], [131.072266, 0.071641], [132.079376, 0.063091], [134.059982, 0.024612], [136.074768, 0.062748], [142.065765, 0.038968], [143.072647, 0.114266], [144.080032, 0.258503], [145.08432, 0.047326], [146.09436, 0.031677], [151.06221, 0.092518], [152.066376, 0.045213], [154.065475, 0.026446], [156.079575, 0.051325], [157.087479, 0.101518], [158.095322, 0.186087], [159.098434, 0.026156], [164.069885, 0.065688], [166.085022, 0.214319], [167.073822, 0.20664], [168.078125, 0.092693], [169.084457, 0.033493], [170.095596, 0.063517], [171.09967, 0.030852], [172.107071, 0.032801], [174.091431, 0.03295], [180.080551, 0.047122], [181.087067, 0.061308], [182.095718, 0.355574], [183.095459, 0.108927], [184.108932, 0.051331], [194.095886, 0.04056], [195.092621, 0.065119], [196.099655, 0.044458], [218.094208, 0.029509], [219.097504, 0.025217], [220.1073, 0.028146], [231.102005, 0.037279], [232.108459, 0.036881], [233.108643, 0.041073], [246.123505, 0.028732], [247.12352, 0.03045], [248.129547, 0.033813], [263.152679, 0.049055], [308.150818, 0.029611], [333.159698, 0.146668], [334.162354, 0.036066], [367.201324, 1.0], [368.204315, 0.241962], [369.206055, 0.028389]], "ms2_explained_intensity": 0.6593}, {"metadata": {"COMPOUND_NAME": "Vincamedine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "409.212000", "EXACTMASS": "408.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1C2=CC=CC=C2[C@]3(C(OC(C)=O)[C@]45C(OC)=O)C[C@@H]4N6[C@](C[C@H]5/C(C6)=C\\C)([H])[C@H]31", "INCHI": "InChI=1S/C24H28N2O4/c1-5-14-12-26-18-10-16(14)24(22(28)29-4)19(26)11-23(21(24)30-13(2)27)15-8-6-7-9-17(15)25(3)20(18)23/h5-9,16,18-21H,10-12H2,1-4H3/b14-5-/t16-,18-,19-,20+,21-,23+,24+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474954", "EXTRACTSCAN": "395", "SCANS": "395", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "395", "FORMULA": "C24H28N2O4", "INCHIAUX": "UBTOXVLVFCOIGT-CKGYGLLTSA-N", "SELFIES": "[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][P][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][C][Branch1][Ring1][O][C][=O][C][C@@H1][Ring1][#Branch1][N][C@][Branch1][=N][C][C@H1][Ring1][O][/C][Branch1][Ring2][C][Ring1][=Branch1][=C][\\C][Branch1][C][H][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][=C]", "SPLASH": "splash10-014l-0890000000-83629a241665305a800a"}, "peaks": [[103.052124, 0.268721], [103.055847, 0.76549], [115.054932, 0.435521], [117.057358, 0.363063], [118.065681, 0.192449], [120.080063, 0.252648], [121.08828, 0.205968], [127.054985, 0.351086], [129.068832, 0.328896], [130.065201, 0.337287], [131.071121, 0.295938], [143.072937, 0.612961], [143.081436, 0.314292], [144.081116, 0.837445], [155.074463, 0.306382], [158.060211, 0.405072], [158.094742, 0.418498], [165.06723, 0.270127], [166.065659, 0.51301], [166.070801, 0.295534], [166.073853, 0.193373], [167.073074, 0.776559], [167.082214, 0.250378], [168.079987, 0.317407], [169.076492, 0.405953], [169.088715, 0.354563], [170.092178, 0.419547], [179.071701, 0.231803], [181.07724, 0.214747], [191.072067, 0.30099], [191.079529, 0.25947], [193.087387, 0.285482], [194.095734, 0.351179], [195.105331, 0.300495], [204.080414, 0.453708], [205.088882, 0.353749], [205.098206, 0.217527], [206.096924, 0.403277], [207.107086, 0.272393], [215.077042, 0.228907], [216.070572, 0.276753], [216.080658, 0.55704], [217.088165, 0.426457], [217.096573, 0.21913], [218.095322, 1.0], [218.103226, 0.518742], [220.11116, 0.477974], [220.118912, 0.254732], [229.07785, 0.275703], [229.087662, 0.613404], [231.090149, 0.413744], [231.107056, 0.229137], [232.097977, 0.396324], [232.105408, 0.340618], [232.111694, 0.356609], [233.107376, 0.324548], [238.083984, 0.282843], [241.088318, 0.201102], [242.081497, 0.206806], [242.092224, 0.517742], [242.097031, 0.28262], [242.105637, 0.2145], [243.091522, 0.344153], [245.104462, 0.305692], [246.113525, 0.300755], [247.120438, 0.605256], [256.112793, 0.220401], [256.1185, 0.231702], [257.105591, 0.391383], [260.129669, 0.237682], [261.136444, 0.288913], [743.216003, 0.211952], [924.598022, 0.204173]], "ms2_explained_intensity": 0.8715}, {"metadata": {"COMPOUND_NAME": "Vincamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@@]12C3=C4C5=C(N3[C@@](O)(C(OC)=O)C[C@]1(CC)CCCN2CC4)C=CC=C5", "INCHI": "InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474955", "EXTRACTSCAN": "396", "SCANS": "396", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "396", "FORMULA": "C21H26N2O3", "INCHIAUX": "RXPRRQLKFXBCSJ-GIVPXCGWSA-N", "SELFIES": "[H][C@@][C][=C][C][=C][Branch2][Ring2][Ring2][N][Ring1][Branch1][C@@][Branch1][C][O][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@][Ring1][=C][Branch1][Ring1][C][C][C][C][C][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Ring2][C][=C][C][=C][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-02c6-0590000000-e1a02692485a45cb8b41"}, "peaks": [[103.054054, 0.035126], [105.069656, 0.092185], [107.085243, 0.075776], [108.080292, 0.052784], [110.096184, 0.182368], [112.112221, 0.030061], [115.054001, 0.057832], [117.057144, 0.03891], [117.069557, 0.145288], [118.064583, 0.037976], [120.081131, 0.031648], [121.064301, 0.029534], [122.059792, 0.036601], [122.096474, 0.032068], [123.080368, 0.070493], [124.075821, 0.038851], [124.111816, 0.147544], [127.054169, 0.054632], [128.04924, 0.025301], [129.069305, 0.054495], [130.06485, 0.091765], [132.080475, 0.030329], [134.095886, 0.163734], [135.080292, 0.040292], [143.073181, 0.140241], [144.080612, 1.0], [144.08876, 0.161165], [144.108353, 0.036772], [152.10672, 0.176215], [152.11409, 0.027941], [155.072327, 0.026583], [156.080673, 0.075149], [157.088699, 0.037324], [158.095871, 0.053381], [162.091049, 0.031413], [165.069641, 0.028342], [167.072662, 0.063099], [168.080917, 0.095729], [170.059402, 0.034613], [170.095947, 0.052631], [171.090866, 0.024747], [179.084961, 0.02719], [180.080368, 0.13329], [181.088211, 0.069478], [182.095963, 0.085212], [191.07309, 0.063599], [192.080032, 0.045866], [193.08815, 0.12693], [193.099792, 0.041395], [194.095856, 0.102771], [195.104263, 0.072811], [196.112, 0.045248], [204.080521, 0.174128], [204.090439, 0.031958], [205.088165, 0.148988], [206.096252, 0.225011], [206.105164, 0.030404], [207.103958, 0.104113], [207.116196, 0.0314], [208.111755, 0.237304], [208.120972, 0.03315], [209.120117, 0.061994], [210.126541, 0.072371], [217.088531, 0.056595], [218.096024, 0.182648], [219.103897, 0.168323], [219.113846, 0.027974], [220.111664, 0.257341], [220.12236, 0.036847], [221.119431, 0.089825], [222.127136, 0.196921], [223.122757, 0.033296], [224.142761, 0.037616], [231.103592, 0.04043], [232.111649, 0.119677], [233.119522, 0.046328], [234.12738, 0.277663], [234.137115, 0.072415], [237.077911, 0.02929], [237.137436, 0.053058], [238.085388, 0.086687], [239.093781, 0.115335], [247.123489, 0.04846], [248.142914, 0.079112], [249.138504, 0.050508], [250.08577, 0.118698], [250.15863, 0.040746], [251.094086, 0.136743], [251.103851, 0.028687], [252.101395, 0.17285], [252.112671, 0.02964], [253.10939, 0.107332], [264.101654, 0.513551], [264.111969, 0.086265], [265.109344, 0.382966], [265.120148, 0.064981], [266.117157, 0.325223], [266.129211, 0.056436], [267.124969, 0.159708], [267.135925, 0.034404], [268.133179, 0.07418], [276.101532, 0.041631], [277.169708, 0.041452], [278.11731, 0.293436], [278.128143, 0.052834], [279.125183, 0.234069], [279.135437, 0.046821], [280.132996, 0.459146], [280.143219, 0.081966], [290.116577, 0.116949], [292.132935, 0.22825], [292.144257, 0.037601], [294.148376, 0.228418], [294.161713, 0.031996], [307.143524, 0.138275], [308.163635, 0.058275]], "ms2_explained_intensity": 0.9923}, {"metadata": {"COMPOUND_NAME": "Vincanidine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "309.160000", "EXACTMASS": "308.152", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C([C@@H](C(C=O)=C1N2)C[C@@H]34)/CN4CC[C@@]31C5=C2C(O)=CC=C5", "INCHI": "InChI=1S/C19H20N2O2/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21/h2-5,10,12,16,20,23H,6-9H2,1H3/b11-2-/t12-,16-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474957", "EXTRACTSCAN": "398", "SCANS": "398", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "398", "FORMULA": "C19H20N2O2", "INCHIAUX": "JDOFCMASVRMYJU-JYTRXFNOSA-N", "SELFIES": "[C][/C][=C][Branch1][=N][C@@H1][Branch1][Branch2][C][Branch1][Ring1][C][=O][=C][N][C][C@H1][/C][N][Ring1][Ring1][C][C][C@@][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#Branch2][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0feb-0950000000-f70679c64ad6aa71c03b"}, "peaks": [[103.053749, 0.099379], [104.048683, 0.035608], [105.056465, 0.043492], [105.069298, 0.116707], [106.064919, 0.056274], [108.08049, 0.027037], [115.053909, 0.190372], [115.060883, 0.039718], [116.048683, 0.064705], [117.056709, 0.134785], [117.06945, 0.059637], [118.064445, 0.150666], [118.071541, 0.030412], [119.072876, 0.032908], [127.053322, 0.144712], [127.061111, 0.025906], [128.04892, 0.067502], [128.061249, 0.089113], [129.069748, 0.108375], [130.064743, 0.16385], [130.072586, 0.030188], [131.04837, 0.070844], [131.072693, 0.071697], [132.080017, 0.076736], [133.05191, 0.134608], [133.059906, 0.030533], [133.063965, 0.031736], [134.059692, 0.039056], [139.053802, 0.110211], [140.049133, 0.055192], [141.055923, 0.02694], [141.06958, 0.053842], [142.064743, 0.158906], [142.072449, 0.028125], [143.072052, 0.048656], [144.043655, 0.029455], [144.08049, 0.060963], [145.051239, 0.026736], [145.064026, 0.035555], [146.05954, 0.559706], [146.067032, 0.108798], [146.077545, 0.03058], [146.086472, 0.025074], [146.095306, 0.025559], [147.067337, 0.120301], [147.075653, 0.035342], [151.052704, 0.053088], [152.048523, 0.034924], [152.060867, 0.061913], [153.069092, 0.061699], [154.064545, 0.410545], [154.072968, 0.088927], [155.072144, 0.115429], [155.078964, 0.030975], [156.066422, 0.026422], [156.080246, 0.117683], [157.075089, 0.034404], [157.086838, 0.031706], [158.059402, 0.066], [159.055573, 0.028848], [159.067093, 0.255866], [159.076141, 0.041511], [160.074982, 0.304721], [160.084244, 0.056903], [165.069458, 0.115039], [165.075775, 0.029653], [166.064682, 0.524213], [166.073669, 0.11538], [166.085556, 0.034818], [167.072021, 0.278346], [167.081741, 0.072249], [168.080231, 0.2332], [168.088394, 0.051779], [169.075394, 0.057545], [169.087341, 0.042954], [170.059479, 0.310637], [170.068359, 0.057245], [170.082596, 0.056251], [170.090271, 0.031007], [171.054565, 0.076832], [171.067017, 0.157747], [171.074615, 0.037212], [172.062485, 0.176272], [172.07428, 0.139374], [172.082596, 0.033327], [173.082733, 0.03433], [174.090637, 0.093913], [177.068878, 0.024699], [178.064423, 0.089007], [178.076584, 0.08333], [179.072144, 0.058876], [179.084274, 0.055632], [180.080231, 0.358826], [180.088837, 0.065477], [181.064102, 0.034239], [181.087769, 0.07289], [182.059875, 0.104044], [182.09549, 0.05587], [183.067322, 0.614689], [183.075729, 0.137777], [183.090729, 0.051309], [183.099823, 0.042723], [184.07518, 0.503156], [184.084015, 0.106424], [184.097, 0.032238], [184.106522, 0.03038], [185.069977, 0.242559], [185.079361, 0.075857], [186.054214, 0.063261], [186.090378, 0.026063], [187.086288, 0.099528], [189.069641, 0.046019], [190.064209, 0.064297], [190.075806, 0.031597], [191.072189, 0.166388], [191.082474, 0.056877], [192.080414, 0.28297], [192.090012, 0.049297], [193.087631, 0.104782], [193.098022, 0.030861], [194.059357, 0.034548], [194.070709, 0.025458], [194.095474, 0.370138], [194.105637, 0.033789], [195.066559, 0.030355], [195.103409, 0.041496], [196.075073, 1.0], [196.107819, 0.028118], [197.082947, 0.288171], [197.091263, 0.068054], [198.089874, 0.084162], [199.061966, 0.155655], [199.072525, 0.030244], [199.085541, 0.062995], [199.095505, 0.029955], [202.076584, 0.031189], [203.072189, 0.060102], [203.083786, 0.027526], [204.080002, 0.53401], [204.091156, 0.086061], [205.087906, 0.142537], [205.097809, 0.031607], [206.095795, 0.157408], [207.067429, 0.154556], [207.07724, 0.034477], [207.089828, 0.042933], [207.101837, 0.036288], [208.074921, 0.30486], [208.084778, 0.060744], [208.111023, 0.049427], [209.082703, 0.294024], [209.092987, 0.078722], [209.106339, 0.036899], [210.090256, 0.38926], [210.099808, 0.072237], [211.085571, 0.113179], [212.069504, 0.034527], [212.106339, 0.062044], [215.079773, 0.02515], [216.0802, 0.090827], [217.087585, 0.146805], [217.097672, 0.036217], [218.09584, 0.124768], [218.105286, 0.028125], [219.090378, 0.040565], [219.103134, 0.048306], [220.074799, 0.625834], [220.084564, 0.106967], [220.098251, 0.036027], [220.11084, 0.057987], [221.082779, 0.265013], [221.093445, 0.066723], [221.108292, 0.026212], [222.090408, 0.519336], [222.100067, 0.112883], [222.113174, 0.032803], [222.125809, 0.026685], [223.085846, 0.156873], [223.098404, 0.353781], [223.107925, 0.061652], [223.121674, 0.028928], [224.070602, 0.041095], [224.105682, 0.103199], [225.078186, 0.024618], [228.079636, 0.026111], [230.095276, 0.070018], [231.102829, 0.024934], [232.0737, 0.036217], [233.083099, 0.297313], [233.105652, 0.036441], [234.090561, 0.312087], [234.099731, 0.066567], [235.086166, 0.123767], [235.097763, 0.087461], [236.069702, 0.100353], [236.093872, 0.063379], [236.106125, 0.193181], [236.116074, 0.045483], [237.077347, 0.036096], [237.101456, 0.122363], [237.112183, 0.054613], [238.085251, 0.037774], [238.121094, 0.038547], [246.090866, 0.171874], [247.098145, 0.084849], [248.105911, 0.155571], [248.118317, 0.024599], [249.101562, 0.103976], [250.085938, 0.065783], [250.121323, 0.030191], [251.117004, 0.105467], [251.127045, 0.033693], [258.090515, 0.029128], [260.106934, 0.031446], [261.102264, 0.070831], [262.12146, 0.035572], [263.117157, 0.033125], [265.132843, 0.044629], [275.116852, 0.048748]], "ms2_explained_intensity": 0.9069}, {"metadata": {"COMPOUND_NAME": "Vincine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "385.212000", "EXACTMASS": "384.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@@]12CCCN3[C@]1([H])C4=C(C5=C(C=C(OC)C=C5)N4[C@](C(OC)=O)(O)C2)CC3", "INCHI": "InChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3/t19-,21+,22+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474958", "EXTRACTSCAN": "399", "SCANS": "399", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "399", "FORMULA": "C22H28N2O4", "INCHIAUX": "QMSXPSURJTUZMP-HJNYFJLDSA-N", "SELFIES": "[C][C][C@@][C][C][C][N][C@][Ring1][=Branch1][Branch1][C][H][C][=C][Branch2][Ring2][C][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][O][C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-0089-0491000000-d47a0a6d96155c9a3557"}, "peaks": [[105.069939, 0.068855], [107.085449, 0.053991], [108.080696, 0.050029], [110.09639, 0.143047], [112.112129, 0.045433], [115.053963, 0.02534], [117.069946, 0.049457], [121.064812, 0.074123], [122.060043, 0.054631], [122.096672, 0.047984], [123.080482, 0.046203], [124.075676, 0.035775], [124.112198, 0.101393], [130.06514, 0.048641], [131.073013, 0.207375], [132.080551, 0.040805], [133.06456, 0.037664], [134.096512, 0.10927], [135.080444, 0.038687], [136.075775, 0.058913], [142.065094, 0.032373], [143.072952, 0.134246], [144.080841, 0.030527], [146.060242, 0.052303], [146.096375, 0.034713], [147.06778, 0.026594], [147.080292, 0.026051], [148.075607, 0.031055], [150.091339, 0.024939], [152.107101, 0.162619], [159.067993, 0.306803], [159.077637, 0.042077], [160.075699, 0.094014], [160.111954, 0.044188], [161.083649, 0.080326], [162.091324, 0.056276], [172.075531, 0.068266], [173.083603, 0.069373], [174.091476, 0.888234], [174.100098, 0.083281], [174.122162, 0.026563], [181.088364, 0.024713], [184.075684, 0.038477], [185.083511, 0.035739], [186.09137, 0.103395], [187.099258, 0.105969], [188.106873, 0.056793], [194.096695, 0.027133], [195.104462, 0.036295], [196.075867, 0.059378], [197.083405, 0.053573], [198.091385, 0.080235], [199.099152, 0.036229], [200.070511, 0.026332], [200.107086, 0.06849], [202.122589, 0.0571], [206.09613, 0.030914], [207.104095, 0.038403], [208.112045, 0.028013], [209.083389, 0.03756], [209.119812, 0.040273], [210.091339, 0.114114], [211.099167, 0.101176], [211.110764, 0.036151], [212.106995, 0.074066], [213.114899, 0.02684], [214.086411, 0.039334], [214.12265, 0.024908], [220.076355, 0.033048], [221.083801, 0.036971], [221.119797, 0.030214], [222.091049, 0.058818], [223.099197, 0.098654], [223.110657, 0.025641], [224.106964, 0.16039], [224.11702, 0.024914], [225.114868, 0.060724], [226.122498, 0.064962], [227.094208, 0.025925], [228.138306, 0.043777], [234.091339, 0.078799], [235.099136, 0.096842], [236.107071, 0.162355], [237.114761, 0.093682], [237.12561, 0.025391], [238.086227, 0.026251], [238.122726, 0.357408], [238.133179, 0.036738], [239.094147, 0.026225], [239.118011, 0.059733], [240.102097, 0.029435], [240.138443, 0.08751], [247.098831, 0.026675], [248.106842, 0.070724], [249.1147, 0.082182], [250.122543, 0.1745], [251.129913, 0.060021], [252.102112, 0.066148], [252.138412, 0.16402], [253.109589, 0.035485], [254.081345, 0.176552], [254.153915, 0.095786], [262.12262, 0.055396], [263.118011, 0.036999], [263.129974, 0.032367], [264.138184, 0.16247], [266.081146, 0.048571], [266.117676, 0.075807], [266.153992, 0.034485], [267.088959, 0.098918], [267.125458, 0.136371], [267.149384, 0.02836], [268.096954, 0.273232], [269.104614, 0.113727], [277.13324, 0.057204], [278.117432, 0.046712], [278.141174, 0.027392], [278.153931, 0.047293], [279.125397, 0.025971], [279.149414, 0.042344], [280.096954, 0.61207], [280.107086, 0.063576], [280.133148, 0.036472], [280.16983, 0.029675], [281.1409, 0.029524], [282.11264, 1.0], [282.123291, 0.086833], [282.151367, 0.03307], [292.132935, 0.034852], [294.112701, 0.750425], [294.123566, 0.08174], [294.151306, 0.034613], [295.12027, 0.428386], [295.132172, 0.043879], [296.128082, 0.256207], [296.139557, 0.037226], [297.135712, 0.154064], [297.147003, 0.028051], [298.143951, 0.112494], [306.112427, 0.096757], [308.128235, 0.281463], [308.139496, 0.035615], [309.135742, 0.170662], [309.147858, 0.029155], [310.143951, 0.411085], [310.155426, 0.056721], [320.128174, 0.033332], [322.143738, 0.113229], [323.139282, 0.201373], [323.150238, 0.061946], [324.159454, 0.126555], [337.154633, 0.075103], [338.162811, 0.057542], [338.174377, 0.040232]], "ms2_explained_intensity": 0.9982}, {"metadata": {"COMPOUND_NAME": "Vincorine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.216000", "EXACTMASS": "368.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C([C@@H]([C@H]1C(OC)=O)CC[C@@]23N4C)/C[N@@]3CC[C@@]21C5=C4C=CC(OC)=C5", "INCHI": "InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-/t16-,19-,21-,22-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474959", "EXTRACTSCAN": "400", "SCANS": "400", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "400", "FORMULA": "C22H28N2O3", "INCHIAUX": "LEWDAIUYDSBFND-FEPZMWHTSA-N", "SELFIES": "[C][/C][=C][Branch1][S][C@@H1][Branch1][Branch2][C@H1][C][Branch1][Ring1][O][C][=O][C][C][C@][N][C][/C][N@@][Ring1][Branch1][C][C][C@@][Ring1][Branch2][Ring1][#C][C][=C][Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2]", "SPLASH": "splash10-0r00-0490000000-c641ce8cfc3c844825c7"}, "peaks": [[108.080322, 0.396016], [117.056023, 0.403927], [155.062851, 0.323882], [156.079132, 0.504356], [156.088745, 0.306546], [168.079514, 0.310881], [173.080734, 0.342486], [184.075195, 0.519919], [189.07756, 0.343393], [194.094788, 0.354953], [209.08197, 1.0], [209.09169, 0.377778], [210.091156, 0.604709], [212.072372, 0.352836], [212.110443, 0.320207], [214.048248, 0.452676], [214.057114, 0.285092], [214.088181, 0.328138], [224.110245, 0.478394], [227.076782, 0.390786], [234.128906, 0.431537], [237.115372, 0.495565], [240.139236, 0.347426], [252.10144, 0.922082], [263.091278, 0.282363], [264.099884, 0.341182], [265.145813, 0.499733], [646.730408, 0.442221]], "ms2_explained_intensity": 0.7311}, {"metadata": {"COMPOUND_NAME": "Vincosamide", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "499.207000", "EXACTMASS": "498.2", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12C[C@]3([C@H]([C@@H](OC=C3C(N1CCC4=C2NC5=CC=CC=C45)=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C)[H]", "INCHI": "InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474960", "EXTRACTSCAN": "401", "SCANS": "401", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "401", "FORMULA": "C26H30N2O8", "INCHIAUX": "LBRPLJCNRZUXLS-AZVRXDBZSA-N", "SELFIES": "[H][C@][C][C@][Branch2][Branch1][=N][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Ring1][#C][O][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][H]", "SPLASH": "splash10-00di-0910000000-5a0ab1de766910a43e39"}, "peaks": [[103.058121, 424.104095], [105.040833, 99.510338], [105.07193, 68.424347], [107.054825, 170.246094], [115.058311, 255.388306], [117.073036, 532.059082], [118.070267, 1331.5], [121.069824, 779.495728], [125.063156, 60.99926], [127.059753, 267.687408], [128.05899, 525.721008], [129.076706, 71.132118], [130.070679, 494.931305], [135.050018, 64.742409], [142.073563, 66.911057], [143.081833, 665.772827], [144.087463, 12201.650391], [144.194504, 356.510101], [144.229019, 137.478302], [144.296951, 61.768688], [145.0905, 302.834503], [149.067307, 410.655914], [151.0466, 70.393921], [153.060333, 107.8806], [154.07309, 3289.634033], [154.18129, 84.945679], [155.079422, 353.717804], [156.08049, 545.482727], [158.103149, 125.582397], [167.082443, 183.893005], [168.084656, 360.250793], [169.085464, 367.343811], [170.103836, 2358.650879], [171.099915, 59782.96875], [171.21521, 614.492188], [171.255157, 63.141529], [172.10318, 2110.794922], [172.180374, 70.166122], [176.077332, 223.485596], [180.082535, 63.711578], [182.098236, 75.43969], [184.107941, 61.304668], [185.115005, 500.345886], [194.099243, 103.183998], [196.082733, 83.833183], [197.109818, 85.114693], [199.093719, 117.777397], [206.099945, 70.689873], [207.097961, 60.758369], [213.111755, 85.164711], [225.113724, 60.449348], [235.097794, 71.181953], [237.115341, 340.292389], [238.111893, 91.569641], [239.126129, 129.277405], [251.122543, 105.938103], [263.097046, 303.422302], [265.108276, 1054.911011], [266.116791, 85.157913], [267.125549, 13005.419922], [267.268188, 356.307007], [267.315308, 77.419731], [268.129089, 758.345703], [291.166687, 109.086403], [301.148376, 93.968361], [309.178345, 105.0485], [319.158936, 544.841309], [337.170502, 7316.961914], [337.328949, 175.901703], [337.385101, 108.952301], [338.173218, 398.489105]], "ms2_explained_intensity": 0.7969}, {"metadata": {"COMPOUND_NAME": "Vindoline", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "457.233000", "EXACTMASS": "456.226", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@]12C=CCN3[C@H]1[C@]4(C(N(C)C5=C4C=CC(OC)=C5)[C@@](C(OC)=O)(O)[C@H]2OC(C)=O)CC3", "INCHI": "InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20?,21+,23+,24+,25-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474961", "EXTRACTSCAN": "402", "SCANS": "402", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "402", "FORMULA": "C25H32N2O6", "INCHIAUX": "CXBGOBGJHGGWIE-QTCOBXPJSA-N", "SELFIES": "[C][C][C@][C][=C][C][N][C@H1][Ring1][=Branch1][C@][Branch2][Ring2][=N][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C@@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][Branch1][C][C][=O][C][C][Ring2][Ring1][O]", "SPLASH": "splash10-000i-0900000000-02a0eb46d250aa4722c2"}, "peaks": [[103.048592, 54.702961], [103.054802, 98.467033], [104.052139, 102.275902], [105.069916, 128.038895], [106.062302, 117.848602], [107.066658, 45.748081], [108.080505, 246.098907], [115.042915, 92.629677], [116.058777, 56.793579], [117.072899, 103.906898], [118.064819, 75.898148], [119.035919, 1888.348022], [119.079399, 80.564659], [119.136169, 68.571426], [119.164665, 52.066669], [120.07872, 54.898548], [121.063438, 170.412003], [121.088066, 45.375], [122.096336, 654.714172], [122.102203, 184.441803], [122.197121, 39.336418], [127.05265, 63.001808], [128.046799, 80.360359], [130.06601, 146.737305], [131.073624, 116.705299], [132.056274, 100.298599], [132.065659, 38.833328], [133.059677, 649.902527], [134.059525, 511.051697], [134.087341, 279.173798], [136.108871, 124.442596], [137.078018, 39.7752], [137.115768, 58.148811], [142.070404, 63.364578], [144.079788, 616.19458], [145.088913, 1141.05603], [145.173584, 50.745098], [146.05928, 194.294601], [147.077515, 834.614014], [148.091705, 52.751511], [148.106598, 76.232018], [150.093445, 105.900902], [152.104584, 76.134407], [155.074066, 47.0994], [156.080978, 289.588715], [157.087906, 1368.95105], [157.184418, 42.185181], [158.061264, 614.181885], [158.09285, 371.911499], [161.084427, 628.959106], [162.089996, 692.734802], [164.104462, 54.741669], [167.070511, 84.434143], [171.083679, 76.459831], [172.078445, 336.848999], [173.083221, 5725.455078], [173.180832, 74.940971], [173.195206, 158.386902], [173.245239, 106.371002], [173.293045, 41.44643], [173.334991, 57.054211], [174.091492, 1510.473999], [174.210693, 42.880322], [174.248688, 44.824081], [176.111771, 53.03347], [179.057526, 623.714111], [185.082016, 59.23344], [187.100311, 183.642502], [188.106964, 40654.769531], [188.230011, 493.503113], [188.269302, 197.912796], [188.30188, 119.773399], [188.33577, 105.103401], [188.393036, 93.804863], [188.459839, 86.341743], [188.543747, 52.055561], [188.637695, 98.728073], [188.710724, 132.343796], [188.88031, 63.73164], [188.961197, 55.017132], [189.183701, 63.25885], [190.09259, 67.649117], [190.239059, 56.474319], [192.070557, 46.123489], [193.077087, 400.002502], [194.080597, 158.117599], [197.081909, 86.783501], [198.087921, 125.757599], [199.08847, 39.26136], [200.105179, 237.434494], [202.108749, 234.190506], [207.090363, 145.642899], [208.110077, 50.173611], [212.103287, 131.836197], [213.083527, 96.757584], [213.106522, 50.115391], [214.086761, 210.142502], [215.114624, 86.529266], [216.100754, 158.043106], [218.078262, 66.560539], [222.107162, 414.888306], [226.078125, 92.819267], [227.099869, 67.000664], [228.099609, 423.109009], [230.118225, 130.477005], [232.098022, 237.533295], [240.090302, 61.894501], [248.124969, 41.000599], [249.121704, 51.179729], [250.105255, 55.978119], [251.120361, 72.960564], [252.104279, 54.898079], [253.136505, 255.465195], [254.137238, 116.872398], [256.099487, 226.161407], [257.135162, 44.377449], [258.116882, 206.276505], [263.163757, 53.915211], [264.137024, 57.81366], [265.132965, 128.639694], [266.136993, 91.419128], [267.144409, 84.315277], [274.113403, 49.219452], [280.137482, 44.299511], [281.15918, 70.494179], [282.170227, 67.104698], [283.184418, 54.891621], [284.179993, 64.112534], [288.125305, 76.828407], [289.138214, 84.985931], [290.139526, 62.83765], [291.153564, 346.082306], [295.175079, 180.018799], [306.138245, 50.969028], [307.157013, 119.584503], [309.191681, 82.872307], [317.125793, 45.91013], [319.181549, 119.497498], [335.129791, 91.492126], [335.177277, 51.802471], [337.193115, 216.120102], [347.178253, 63.541672], [355.203766, 199.692596], [365.180573, 72.815102], [367.148102, 40.650002], [379.202148, 151.668304], [397.20636, 216.601303]], "ms2_explained_intensity": 0.9159}, {"metadata": {"COMPOUND_NAME": "Vindolinine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "337.191000", "EXACTMASS": "336.184", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@]12[C@@]34[C@@H](C)[C@]5(C(C(OC)=O)C4)NC6=CC=CC=C6[C@@]51CCN2CC=C3", "INCHI": "InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474962", "EXTRACTSCAN": "403", "SCANS": "403", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "403", "FORMULA": "C21H24N2O2", "INCHIAUX": "JSLDLCGKZDUQSH-SBDPWIONSA-N", "SELFIES": "[H][C@][C@][C@@H1][Branch1][C][C][C@][Branch1][=N][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C][N][Ring2][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2]", "SPLASH": "splash10-01b9-0952000000-01a982f43b74474c71ea"}, "peaks": [[102.045792, 0.026164], [103.054611, 0.118804], [104.058189, 0.034227], [105.070045, 0.211001], [106.070251, 0.043206], [115.054398, 0.873576], [115.150444, 0.026502], [116.058472, 0.206693], [117.069435, 1.0], [118.072472, 0.204002], [119.084839, 0.150761], [120.083778, 0.058246], [121.068375, 0.027374], [127.0541, 0.119345], [128.05838, 0.107923], [129.067169, 0.056875], [130.065582, 0.187731], [131.072342, 0.042929], [132.080917, 0.073593], [140.049728, 0.028099], [142.065872, 0.092723], [143.073135, 0.16926], [144.080765, 0.834146], [144.188095, 0.025855], [145.077164, 0.215718], [149.095642, 0.035627], [154.066742, 0.049926], [156.080399, 0.057819], [157.08577, 0.040998], [158.085999, 0.039387], [159.091476, 0.093352], [167.072815, 0.093065], [168.078979, 0.07259], [169.078461, 0.080013], [170.083603, 0.028303], [177.090607, 0.100443], [178.070602, 0.024826], [180.080154, 0.092932], [181.084625, 0.043088], [182.08815, 0.036933], [183.091629, 0.043765], [191.075012, 0.045499], [192.079422, 0.039458], [193.087326, 0.033531], [194.095795, 0.05827], [202.074646, 0.032575], [203.079193, 0.034795], [204.081512, 0.169958], [205.086731, 0.09738], [206.094208, 0.083706], [207.09436, 0.041188], [208.099686, 0.032725], [216.081039, 0.046779], [217.088394, 0.175252], [218.09523, 0.179204], [219.099442, 0.117843], [220.096802, 0.02868], [220.110107, 0.107116], [221.105225, 0.051161], [223.121002, 0.024956], [228.081741, 0.045125], [229.088196, 0.039547], [230.095963, 0.21049], [231.102173, 0.147702], [232.10556, 0.100543], [233.107925, 0.052808], [234.096039, 0.054419], [242.09642, 0.036755], [243.102097, 0.045923], [244.110321, 0.161802], [245.115234, 0.130383], [246.109268, 0.057437], [246.123169, 0.043705], [247.118942, 0.053412], [248.139481, 0.025997], [249.140152, 0.055981], [258.109894, 0.035649], [260.143036, 0.493001], [261.146423, 0.196006], [262.137604, 0.041788], [272.108673, 0.034921], [273.113098, 0.028922], [276.138092, 0.135285], [277.150513, 0.045029], [288.138245, 0.072388], [289.143219, 0.030206], [305.163635, 0.069696], [306.168701, 0.029745], [320.165192, 0.800256], [321.168304, 0.317322], [322.170746, 0.045632], [337.191559, 0.115387], [338.193848, 0.041843], [339.20639, 0.045619]], "ms2_explained_intensity": 0.7746}, {"metadata": {"COMPOUND_NAME": "Voacalgine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.186000", "EXACTMASS": "474.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@H]1N2[C@@]3(OC(C4=C(O)C(O)=CC=C45)=O)[C@@]5(CCN(C/6)[C@@]3([H])C[C@@]1([H])C6=C/C)C7=C2C=CC=C7", "INCHI": "InChI=1S/C27H26N2O6/c1-3-14-13-28-11-10-26-16-6-4-5-7-18(16)29-22(25(33)34-2)15(14)12-20(28)27(26,29)35-24(32)21-17(26)8-9-19(30)23(21)31/h3-9,15,20,22,30-31H,10-13H2,1-2H3/b14-3-/t15-,20-,22-,26-,27-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474963", "EXTRACTSCAN": "404", "SCANS": "404", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "404", "FORMULA": "C27H26N2O6", "INCHIAUX": "AQFWYTNPVDQLGS-VBCBCQGPSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@H1][N][C@@][Branch2][Ring1][Ring2][O][C][Branch1][#C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][=O][C@@][Ring1][Ring1][Branch2][Ring1][O][C][C][N][Branch1][C][C][C@@][Ring2][Ring1][C][Branch1][C][H][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][H][C][/-Ring1][#Branch1][=C][/C][C][=C][Ring2][Ring1][N][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-0fb9-0495100000-8dfee405f97f621b9197"}, "peaks": [[103.053673, 0.146195], [104.050682, 0.042195], [105.068497, 0.220402], [106.065399, 0.361208], [107.072021, 0.085548], [107.076302, 0.060395], [108.080048, 0.224579], [111.079674, 0.025668], [115.053581, 0.103328], [117.057846, 0.274424], [118.063759, 0.14132], [119.07222, 0.12099], [120.042549, 0.02812], [120.080086, 0.360051], [121.086258, 0.177402], [122.058167, 0.037383], [122.0951, 0.216096], [127.053497, 0.037443], [128.052704, 0.043153], [129.066345, 0.029035], [130.064163, 0.140573], [131.070755, 0.052775], [132.079742, 0.372094], [133.085251, 0.098404], [134.057617, 0.026105], [134.095215, 0.481542], [135.100082, 0.061373], [137.02417, 0.043473], [139.053497, 0.078913], [140.051651, 0.032344], [141.068039, 0.029123], [142.065536, 0.027927], [143.073166, 0.049933], [144.079056, 0.083363], [146.057373, 0.03552], [146.09433, 0.056759], [147.006699, 0.065178], [148.073776, 0.040865], [148.10997, 0.044404], [150.090302, 0.122291], [151.05304, 0.081062], [152.059143, 0.050661], [153.066559, 0.040345], [154.064529, 0.056963], [156.077301, 0.034291], [158.094116, 0.083125], [160.077332, 0.028182], [163.051743, 0.049848], [164.055344, 0.044535], [164.103058, 0.028021], [165.067841, 0.107832], [166.066986, 0.083767], [166.084518, 0.039328], [167.073273, 0.13326], [168.078049, 0.060199], [176.058182, 0.078102], [177.064438, 0.083305], [178.068802, 0.145231], [179.072357, 0.100312], [180.079514, 0.186031], [180.096115, 0.035844], [181.082062, 0.069015], [182.094666, 0.026012], [189.068207, 0.120807], [190.064178, 0.263289], [191.07164, 0.388574], [192.078232, 0.249129], [192.094727, 0.036209], [193.085739, 0.155859], [194.092331, 0.127793], [201.059967, 0.036986], [202.064758, 0.08955], [203.071716, 0.189058], [204.0793, 0.718461], [205.082062, 0.177539], [206.075684, 0.094348], [206.089905, 0.101864], [207.075684, 0.109986], [208.084503, 0.093868], [208.102448, 0.024862], [214.063095, 0.079127], [215.073013, 0.099155], [216.078796, 0.212462], [217.087021, 0.216149], [218.090195, 0.192366], [219.076309, 0.090579], [219.098053, 0.035281], [220.075577, 0.37654], [221.086288, 0.141752], [222.056305, 0.101118], [222.08725, 0.076765], [223.066238, 0.036449], [225.072815, 0.025287], [226.072662, 0.034828], [227.072357, 0.058374], [228.0802, 0.178401], [229.082306, 0.094262], [230.089569, 0.117406], [231.08345, 0.057231], [231.093781, 0.055683], [232.080872, 0.182603], [232.090958, 0.058696], [233.090347, 0.131984], [234.086411, 0.145545], [234.093292, 0.119963], [235.062057, 0.066728], [235.069962, 0.086163], [235.113327, 0.034137], [236.069504, 0.289222], [237.073196, 0.051538], [238.066986, 0.03925], [239.069321, 0.057452], [240.080948, 0.09976], [241.085892, 0.191984], [242.090942, 0.139436], [243.084564, 0.115291], [244.076248, 0.275544], [245.096436, 0.068828], [246.09816, 0.092721], [247.09494, 0.024787], [247.114548, 0.046755], [248.070709, 0.270727], [249.077133, 0.24086], [249.133698, 0.143477], [250.082581, 0.222595], [251.065277, 0.128337], [252.074188, 0.047331], [252.081467, 0.073565], [253.08551, 0.088748], [254.093826, 0.217578], [255.097778, 0.116655], [256.085449, 0.098751], [256.095825, 0.029069], [257.089325, 0.07528], [258.089569, 0.115078], [259.084564, 0.096036], [260.070801, 0.308942], [261.070801, 0.043486], [261.081787, 0.02844], [261.128265, 0.045957], [261.13562, 0.052969], [262.085083, 0.266323], [263.081085, 0.058005], [263.147278, 0.030228], [264.067474, 0.483967], [265.078491, 0.346188], [266.08548, 0.224247], [267.097992, 0.116952], [268.104523, 0.147489], [269.090088, 0.033188], [269.101105, 0.070804], [270.088959, 0.170992], [271.086517, 0.109515], [272.0737, 0.345573], [273.078613, 0.128406], [274.083893, 0.096562], [275.083862, 0.090836], [276.070557, 0.101278], [277.076874, 0.14356], [277.08609, 0.02701], [278.085114, 0.467504], [279.082764, 0.026424], [279.095947, 0.154567], [280.098541, 0.17093], [281.095154, 0.12579], [282.093964, 0.180038], [283.098633, 0.128797], [284.085785, 0.037125], [284.102051, 0.068274], [285.091919, 0.084899], [286.085968, 0.232935], [287.087555, 0.118851], [288.063232, 0.036676], [288.076996, 0.055369], [288.088379, 0.027565], [289.088074, 0.127393], [290.081848, 0.212779], [291.089752, 0.078884], [292.09726, 0.139101], [293.090759, 0.167721], [294.093536, 0.220258], [295.101135, 0.105691], [296.102325, 0.172545], [297.103119, 0.108631], [298.106232, 0.156174], [299.097382, 0.117339], [300.093109, 0.132443], [301.074951, 0.258789], [302.082031, 0.118828], [303.080811, 0.061687], [304.084564, 0.04364], [304.096344, 0.03343], [305.094391, 0.133241], [306.091278, 0.076785], [306.100677, 0.037107], [307.098419, 0.138993], [308.103363, 0.253088], [309.100098, 0.136415], [310.089508, 0.257571], [310.09787, 0.059519], [311.091736, 0.051544], [311.099976, 0.111295], [312.10318, 0.190132], [313.109222, 0.086863], [314.086609, 0.170843], [315.091736, 0.115599], [316.081573, 0.031094], [316.089111, 0.146954], [317.087463, 0.095025], [318.096954, 0.059058], [319.106293, 0.047125], [320.100647, 0.063603], [321.100708, 0.067922], [321.149109, 0.037074], [322.103119, 0.174014], [323.111145, 0.095231], [324.103302, 0.246095], [325.107208, 0.186601], [326.113586, 0.443413], [327.113678, 0.134783], [328.105194, 0.168489], [329.102997, 0.120745], [330.101044, 0.067796], [332.094452, 0.049682], [334.096619, 0.029967], [335.100403, 0.067594], [336.099365, 0.233133], [337.109528, 0.098816], [338.090088, 0.101629], [338.103516, 0.072893], [339.0961, 0.089169], [339.108521, 0.080441], [340.102417, 0.03617], [340.119141, 0.182024], [341.115234, 0.135233], [342.114929, 0.155787], [343.116364, 0.106703], [344.117279, 0.078], [346.103119, 0.031026], [349.105438, 0.027711], [350.112305, 0.132406], [351.12735, 0.063348], [352.0961, 0.031303], [352.110748, 0.122399], [353.107361, 0.223808], [354.110626, 0.626248], [355.119019, 0.229517], [356.117249, 0.123026], [357.108948, 0.039911], [358.128754, 0.024608], [364.116516, 0.030233], [365.104767, 0.034789], [366.104218, 0.028472], [367.11795, 0.066199], [368.124573, 0.2921], [369.144836, 0.238269], [370.132294, 0.126645], [371.141449, 0.083229], [372.124054, 0.097964], [379.140747, 0.075181], [380.130127, 0.04981], [381.12381, 0.048615], [382.121185, 0.043032], [383.135712, 0.099287], [384.135315, 0.040617], [385.127136, 0.045646], [386.135254, 0.129921], [387.134033, 0.048759], [388.142609, 0.026911], [396.124237, 0.033409], [397.151794, 0.415887], [398.154022, 0.099487], [400.149109, 0.075764], [401.164154, 0.039217], [414.13205, 0.057328], [415.162567, 0.448865], [416.164154, 0.07089], [425.148041, 0.047924], [428.14859, 0.08223], [429.162628, 0.211103], [430.151367, 0.024982], [457.173309, 0.386708], [458.176361, 0.046277], [475.183807, 1.0], [476.188141, 0.100948]], "ms2_explained_intensity": 0.8728}, {"metadata": {"COMPOUND_NAME": "Voacamine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "705.401000", "EXACTMASS": "704.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(OC)[C@@H]1[C@@H](CC2=C3NC4=C2C=CC=C4)N(C)C/C(C1CC3C5=CC(NC6=C7CC[N@@](C8)[C@]9([H])[C@@]6(C(OC)=O)C[C@H]8C[C@@H]9CC)=C7C=C5OC)=C/C", "INCHI": "InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24+,28?,31?,35-,37+,40+,43-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474964", "EXTRACTSCAN": "405", "SCANS": "405", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "405", "FORMULA": "C43H52N4O5", "INCHIAUX": "VCMIRXRRQJNZJT-QPFXSNFMSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C@@H1][C@@H1][Branch1][#C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][/C][Branch2][Branch1][O][C][Ring1][P][C][C][Ring1][#C][C][=C][C][Branch2][Ring2][Ring1][N][C][=C][C][C][N@@][Branch1][C][C][C@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@H1][Ring1][#Branch2][C][C@@H1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][O][C][=C][/C]", "SPLASH": "splash10-0089-0951000000-01167a7e97d50035fbe1"}, "peaks": [[103.051758, 0.030745], [106.065308, 0.066658], [107.074242, 0.039926], [107.080849, 0.049758], [108.081009, 0.066955], [110.094604, 0.036363], [117.058693, 0.034328], [118.062096, 0.03908], [119.084137, 0.079455], [120.079338, 0.131689], [121.08918, 0.117815], [122.095688, 0.6098], [124.111351, 0.057783], [128.059799, 0.044298], [129.068024, 0.1069], [130.064194, 0.689585], [131.071655, 0.074434], [134.094315, 0.058838], [135.103973, 0.10275], [136.110687, 0.354659], [143.072174, 0.072267], [144.080475, 0.165058], [146.094528, 0.040561], [148.111359, 0.07699], [150.090256, 0.154668], [150.12529, 0.046125], [154.066483, 0.070286], [155.072571, 0.03966], [156.078918, 0.120179], [156.08287, 0.152612], [157.085007, 0.047354], [158.094315, 0.128499], [159.094437, 0.028108], [160.075699, 0.039271], [160.109451, 0.046942], [162.088791, 0.026972], [165.07666, 0.144123], [166.068802, 0.149338], [167.071976, 0.287472], [168.081345, 0.195913], [169.087936, 0.029591], [170.094116, 0.044235], [172.073868, 0.039986], [173.081619, 0.068215], [174.089233, 0.074538], [176.10556, 0.056848], [178.083557, 0.1665], [180.10025, 1.0], [181.09169, 0.10122], [182.106216, 0.244371], [183.090088, 0.051307], [184.111694, 0.032102], [185.099594, 0.037977], [186.089874, 0.120766], [188.105728, 0.170101], [191.072159, 0.074546], [192.080704, 0.092803], [193.084732, 0.061353], [194.059982, 0.356853], [194.086105, 0.059323], [194.098114, 0.079163], [195.098495, 0.026103], [196.09726, 0.048195], [196.109802, 0.060819], [197.103012, 0.027948], [198.089523, 0.044716], [200.104538, 0.11071], [203.081696, 0.025262], [204.080902, 0.18568], [205.087097, 0.299006], [206.096695, 0.238682], [207.101181, 0.132444], [208.113922, 0.108461], [210.089767, 0.040638], [212.106903, 0.053289], [213.104141, 0.038101], [217.087616, 0.104696], [218.097687, 0.112825], [219.102631, 0.057774], [220.110458, 0.537255], [221.116608, 0.255483], [222.119446, 0.094459], [223.119141, 0.059091], [224.102127, 0.027801], [225.136398, 0.115357], [226.085861, 0.101017], [227.151566, 0.027256], [228.101547, 0.026723], [230.095459, 0.044414], [231.102066, 0.115666], [232.10907, 0.049715], [233.082565, 0.074993], [233.107315, 0.028751], [234.090805, 0.035278], [234.118378, 0.046999], [236.100006, 0.035867], [236.137283, 0.054636], [237.137985, 0.045041], [238.085678, 0.044926], [242.111969, 0.034465], [245.118866, 0.032919], [246.122055, 0.123319], [248.107056, 0.344928], [249.107513, 0.059556], [250.116486, 0.077778], [251.124557, 0.143258], [252.099747, 0.037638], [256.10672, 0.025856], [264.135712, 0.055201], [274.119904, 0.13077], [277.164185, 0.032843], [279.146973, 0.113487], [280.132019, 0.224539], [281.127441, 0.025481], [288.130188, 0.033588], [290.138916, 0.029309], [305.163757, 0.067687], [306.148041, 0.048577], [311.172791, 0.236386], [321.195435, 0.174633], [337.191345, 0.064018], [349.183899, 0.039021], [367.196381, 0.031256], [369.21109, 0.093253], [379.193207, 0.027009], [381.215729, 0.196817], [395.228973, 0.061415], [479.229248, 0.027083], [614.330688, 0.043072], [674.352356, 0.084125], [705.397705, 0.536773], [706.408813, 0.080587]], "ms2_explained_intensity": 0.8618}, {"metadata": {"COMPOUND_NAME": "Voacangine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "369.217000", "EXACTMASS": "368.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H]1C[C@@H]2C[C@@]([C@@]1([H])[N@](C2)CC3)(C(OC)=O)C4=C3C5=CC(OC)=CC=C5N4", "INCHI": "InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22?/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474965", "EXTRACTSCAN": "406", "SCANS": "406", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "406", "FORMULA": "C22H28N2O3", "INCHIAUX": "MMAYTCMMKJYIAM-HRAXFBLQSA-N", "SELFIES": "[C][C][C@H1][C][C@@H1][C][C@@][Branch1][#C][C@@][Ring1][=Branch1][Branch1][C][H][N@][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring1][O]", "SPLASH": "splash10-00xr-0923000000-47cbeec3945dc7e67355"}, "peaks": [[103.052986, 0.037264], [105.067192, 0.071141], [106.066986, 0.036251], [107.072174, 0.048325], [107.081902, 0.060423], [108.083641, 0.029692], [115.054192, 0.068498], [116.057198, 0.034678], [117.060699, 0.11866], [118.064644, 0.049532], [119.083977, 0.162821], [120.086746, 0.040159], [121.097168, 0.050098], [122.09655, 0.289301], [123.098541, 0.031896], [124.110992, 0.033907], [129.063858, 0.02513], [130.065704, 0.176843], [131.072693, 0.247782], [132.071091, 0.040119], [133.058914, 0.030824], [136.111755, 0.027219], [142.064728, 0.059817], [143.072449, 0.167757], [144.078003, 0.06779], [145.051941, 0.027788], [145.060532, 0.032068], [146.063828, 0.090489], [146.074661, 0.02947], [147.07135, 0.060333], [148.108444, 0.037439], [154.064804, 0.06586], [155.072601, 0.047781], [156.078003, 0.053754], [157.087219, 0.04756], [158.066101, 0.034335], [159.067581, 0.265534], [160.07457, 0.229893], [161.081207, 0.06776], [162.090469, 0.074315], [167.072937, 0.064743], [168.078888, 0.064073], [169.084106, 0.05352], [170.061859, 0.028291], [172.07753, 0.027664], [173.080002, 0.045362], [174.091202, 0.527282], [175.093506, 0.128432], [176.103531, 0.030437], [180.079208, 0.044051], [181.085709, 0.043513], [182.067535, 0.029244], [183.066238, 0.034016], [184.076035, 0.066374], [185.082504, 0.068429], [186.089874, 0.055268], [187.089844, 0.039534], [188.098709, 0.048938], [189.102661, 0.066438], [193.086182, 0.03608], [194.094742, 0.049178], [195.090759, 0.041991], [196.088837, 0.028134], [197.085281, 0.042659], [198.090347, 0.059823], [199.093643, 0.031297], [200.10556, 0.090919], [201.106247, 0.04056], [202.111435, 0.027884], [205.087463, 0.028993], [206.093735, 0.034429], [207.099503, 0.029179], [208.107544, 0.042362], [210.093094, 0.07444], [211.093796, 0.03136], [212.102829, 0.030139], [223.096237, 0.055419], [224.101074, 0.074822], [225.10228, 0.045432], [228.101288, 0.079814], [229.105682, 0.024817], [236.107025, 0.07126], [237.111908, 0.058386], [238.118912, 0.063806], [239.11734, 0.103834], [248.108353, 0.026183], [250.118942, 0.052014], [251.122925, 0.057999], [252.131912, 0.048074], [253.133865, 0.028178], [265.135712, 0.030743], [266.151367, 0.054828], [267.116516, 0.041395], [280.167175, 0.036986], [309.193451, 0.056728], [310.196167, 0.029849], [337.192261, 0.064912], [338.193787, 0.028889], [354.194092, 0.058233], [369.217926, 1.0], [370.220215, 0.495305], [371.225983, 0.092239]], "ms2_explained_intensity": 0.5533}, {"metadata": {"COMPOUND_NAME": "Voachalotine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "367.202000", "EXACTMASS": "366.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C(C1)\\[C@@H]2CC(N1[C@H](C2(C(OC)=O)CO)C3)C4=C3C5=C(N4C)C=CC=C5", "INCHI": "InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18?,19-,22?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474966", "EXTRACTSCAN": "407", "SCANS": "407", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "407", "FORMULA": "C22H26N2O3", "INCHIAUX": "IWEYXWIPVZEVPT-RAVRWMCNSA-N", "SELFIES": "[C][/C][=C][Branch1][C][C][\\C@@H1][C][C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C@H1][Branch1][=C][C][Ring1][=Branch1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][C][C][=C][Ring1][Ring1][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C][=C][C][=C][Ring1][Branch2]", "SPLASH": "splash10-00di-0900000000-867bc556488031be4c81"}, "peaks": [[103.054558, 0.025269], [106.065697, 0.128691], [107.072723, 0.058932], [108.080467, 0.038665], [115.054573, 0.085508], [116.057396, 0.026853], [117.061806, 0.067189], [118.065308, 0.034771], [120.08062, 0.024911], [127.054428, 0.072377], [128.06131, 0.198666], [129.069, 0.13034], [130.067032, 0.084807], [131.073364, 0.059072], [132.080521, 0.047942], [134.061523, 0.049893], [136.075882, 0.035019], [138.089996, 0.031721], [142.066574, 0.036288], [143.073959, 0.09802], [144.081024, 0.251312], [145.086929, 0.076852], [146.095474, 0.041783], [151.063232, 0.114984], [152.065979, 0.034672], [154.065948, 0.162656], [155.07283, 0.152774], [156.080154, 0.090807], [157.088715, 0.176657], [158.09642, 0.300735], [159.099945, 0.049842], [160.078384, 0.026034], [166.086273, 0.458237], [167.075623, 0.173779], [167.085876, 0.047988], [168.080688, 0.156159], [169.08783, 0.100066], [170.096634, 1.0], [170.213562, 0.056347], [171.102036, 0.315434], [172.111801, 0.303281], [173.115341, 0.048737], [180.082123, 0.036458], [181.088058, 0.04566], [182.096085, 0.113554], [183.09816, 0.05074], [184.112106, 0.103751], [193.088623, 0.025296], [194.096619, 0.051035], [195.100143, 0.034074], [196.102844, 0.039127], [204.081696, 0.026464], [205.088089, 0.031322], [206.09584, 0.040916], [207.102997, 0.028671], [208.111389, 0.033579], [217.088623, 0.026114], [218.095474, 0.044006], [219.1008, 0.028697], [220.110504, 0.057905], [221.11615, 0.03796], [231.103104, 0.040008], [232.109482, 0.032216], [233.111023, 0.035222], [236.140503, 0.025935], [246.123398, 0.030269], [247.125168, 0.026946], [261.138641, 0.026434], [305.165802, 0.04723], [367.203308, 0.048259]], "ms2_explained_intensity": 0.8794}, {"metadata": {"COMPOUND_NAME": "Voacorine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "721.396000", "EXACTMASS": "720.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C/C=C1CN(C)[C@@]2([H])CC3=C(NC4=CC=CC=C34)C(C5=C(OC)C=C6C7=C(NC6=C5)[C@]8(C(OC)=O)C[C@@]9([H])C[C@@]([C@@H](O)C)([H])[C@]8([H])N(CC7)C9)C[C@@]\\1([H])C2C(OC)=O", "INCHI": "InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7-", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474967", "EXTRACTSCAN": "408", "SCANS": "408", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "408", "FORMULA": "C43H52N4O6", "INCHIAUX": "UIEKMUULTFWIHX-VAPIAZESSA-N", "SELFIES": "[C][/C][=C][C][N][Branch1][C][C][C@@][Branch1][C][H][C][C][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch2][Branch1][#C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][Branch2][N][C][Ring1][Branch1][=C][Ring1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@@][Branch1][C][H][C][C@@][Branch1][=Branch1][C@@H1][Branch1][C][O][C][Branch1][C][H][C@][Ring1][#C][Branch1][C][H][N][Branch1][=Branch1][C][C][Ring2][Ring1][Branch2][C][Ring1][=C][C][C@@][-\\Ring2][Branch1][C][Branch1][C][H][C][Ring2][Ring2][S][C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-0fl0-0689004800-6ee5e8f17496a36ffeba"}, "peaks": [[122.095772, 0.445545], [136.111374, 0.381631], [180.101242, 0.751689], [182.117065, 0.278898], [194.059769, 0.175842], [220.111435, 0.256367], [226.087677, 0.135066], [236.142288, 0.196564], [246.129364, 0.137705], [248.106018, 0.376484], [277.173431, 0.207556], [279.147369, 0.255565], [279.151398, 0.159402], [280.13385, 0.595317], [280.144073, 0.148719], [311.174225, 0.446917], [319.17865, 0.353228], [319.188232, 0.14529], [333.192627, 0.13602], [337.18988, 0.317069], [367.198883, 0.199283], [367.209351, 0.157026], [379.199982, 0.25081], [379.207458, 0.182458], [392.209869, 0.143188], [393.214539, 0.295629], [612.32019, 0.147998], [640.311096, 0.139537], [643.361267, 0.233634], [671.362183, 0.296227], [672.344849, 0.475776], [703.384827, 0.971342], [703.403198, 0.30451], [721.39502, 1.0], [721.420959, 0.201864]], "ms2_explained_intensity": 0.8618}, {"metadata": {"COMPOUND_NAME": "Vobasine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "353.186000", "EXACTMASS": "352.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C(CC/1C2([H])C(OC)=O)C3=C(C[C@@]2([H])N(C)CC1=C\\C)C4=C(N3)C=CC=C4", "INCHI": "InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474970", "EXTRACTSCAN": "411", "SCANS": "411", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "411", "FORMULA": "C21H24N2O3", "INCHIAUX": "TYPMTMPLTVSOBU-BGUKETDVSA-N", "SELFIES": "[O][=C][Branch1][=N][C][C][C][Branch1][C][H][C][Branch1][Ring1][O][C][=O][C][=C][Branch2][Ring1][C][C][C@@][Ring1][#Branch2][Branch1][C][H][N][Branch1][C][C][C][C][/-Ring1][S][=C][\\C][C][=C][Branch1][Ring2][N][Ring1][=C][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0kur-0960000000-6fb84d7a4a97244123bf"}, "peaks": [[103.053375, 0.165882], [104.05542, 0.031326], [105.067909, 0.054989], [106.064987, 0.060472], [107.070152, 0.048609], [108.07901, 0.062866], [110.059273, 0.063466], [110.093857, 0.044952], [115.053146, 0.146172], [116.054764, 0.044666], [117.064194, 0.127542], [118.064865, 0.081968], [120.079674, 0.169073], [121.084694, 0.05344], [122.094467, 0.046647], [123.067299, 0.033683], [124.074532, 0.060476], [127.053001, 0.127005], [128.05365, 0.191508], [129.066452, 0.112156], [130.064209, 1.0], [131.067551, 0.167683], [132.075943, 0.032481], [136.074554, 0.125153], [137.078491, 0.026696], [138.09024, 0.526625], [139.052963, 0.06667], [139.093613, 0.076142], [140.052307, 0.039851], [142.065201, 0.02962], [143.072769, 0.069487], [144.078766, 0.139572], [145.067032, 0.078759], [148.074768, 0.044675], [150.089539, 0.027495], [151.057251, 0.04724], [152.060486, 0.076805], [153.063477, 0.051922], [154.063965, 0.38554], [155.069534, 0.132892], [156.078781, 0.123906], [157.083191, 0.030772], [158.092789, 0.026815], [162.089615, 0.02966], [164.068024, 0.055061], [165.074982, 0.191358], [166.06778, 0.171357], [166.082947, 0.06088], [167.071945, 0.4077], [168.078094, 0.220573], [169.083984, 0.058435], [172.077988, 0.026531], [176.105469, 0.053883], [177.066864, 0.034889], [178.0811, 0.239371], [179.080536, 0.109883], [180.083252, 0.308448], [180.099701, 0.347361], [181.085938, 0.101137], [181.098953, 0.068128], [182.059128, 0.052419], [182.093475, 0.083391], [183.070114, 0.077565], [184.074036, 0.071374], [190.067062, 0.038514], [191.072586, 0.232253], [192.079453, 0.175283], [193.08699, 0.12925], [194.072952, 0.082431], [194.090134, 0.09943], [202.07518, 0.055398], [203.075485, 0.067247], [204.079773, 0.908903], [205.086029, 0.636401], [206.093613, 0.36395], [207.099258, 0.112288], [208.096008, 0.06613], [210.060226, 0.03225], [216.080856, 0.054402], [217.087494, 0.246878], [218.094559, 0.400654], [219.101578, 0.318416], [220.109573, 0.448656], [221.1138, 0.146027], [222.115189, 0.052133], [228.080124, 0.061642], [229.085785, 0.053381], [230.094391, 0.107697], [231.100067, 0.059765], [232.100296, 0.047678], [233.08432, 0.152149], [234.124405, 0.348575], [235.127594, 0.107304], [236.076279, 0.050744], [236.129944, 0.031621], [238.087738, 0.025267], [242.094482, 0.035664], [243.101562, 0.041074], [244.110321, 0.14925], [245.114639, 0.07965], [246.091751, 0.066423], [246.114746, 0.032982], [247.09819, 0.165193], [248.105194, 0.280694], [249.10817, 0.079714], [262.121643, 0.318733], [263.124756, 0.105901], [272.105347, 0.046781], [280.133789, 0.047881], [290.116211, 0.090313], [291.119019, 0.031101], [294.149628, 0.048183], [322.14505, 0.028252]], "ms2_explained_intensity": 0.7401}, {"metadata": {"COMPOUND_NAME": "Vobatensine A", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "663.390000", "EXACTMASS": "662.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@H](C)[C@@]([C@@]12[H])([H])C[C@@H]3C[C@@]1([H])C4=C(C5=CC(OC)=C([C@H]6C[C@@H]([C@H]7C(OC)=O)/C(CN([C@@H]7CC8=C6NC9=CC=CC=C89)C)=C\\C)C=C5N4)CCN2C3", "INCHI": "InChI=1S/C41H50N4O4/c1-6-23-20-44(3)35-17-31-24-9-7-8-10-33(24)42-39(31)30(15-27(23)37(35)41(47)49-5)29-16-34-28(18-36(29)48-4)25-11-12-45-19-22-13-26(21(2)46)40(45)32(14-22)38(25)43-34/h6-10,16,18,21-22,26-27,30,32,35,37,40,42-43,46H,11-15,17,19-20H2,1-5H3/b23-6-/t21-,22-,26-,27-,30-,32+,35-,37-,40+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Le Pogam", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474971", "EXTRACTSCAN": "412", "SCANS": "412", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "412", "FORMULA": "C41H50N4O4", "INCHIAUX": "JMXUXQRQFVSOOZ-PSTYWJGTSA-N", "SELFIES": "[O][C@H1][Branch1][C][C][C@@][Branch1][Ring1][C@@][H][Branch1][C][H][C][C@@H1][C][C@@][Ring1][#Branch1][Branch1][C][H][C][=C][Branch2][Branch1][S][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][N][C@H1][C][C@@H1][Branch1][Branch2][C@H1][C][Branch1][Ring1][O][C][=O][/C][Branch2][Ring1][#Branch2][C][N][Branch2][Ring1][Ring2][C@@H1][Ring1][=Branch2][C][C][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][\\C][C][=C][Ring2][Ring1][P][N][Ring2][Ring2][Ring2][C][C][N][Ring2][Ring2][#C][C][Ring2][Ring2][N]", "SPLASH": "splash10-03di-0858009000-3d8617a5251ced5546d6"}, "peaks": [[122.09639, 0.20105], [122.103775, 0.027535], [130.065277, 0.136274], [134.096802, 0.066282], [135.104172, 0.030558], [136.112183, 0.144635], [144.080536, 0.036827], [148.111954, 0.03146], [150.090576, 0.034988], [156.080582, 0.083896], [168.08075, 0.026826], [180.101685, 0.483383], [180.110367, 0.071391], [182.117767, 0.161771], [182.127609, 0.028186], [183.093613, 0.024907], [194.059921, 0.087466], [194.096146, 0.030388], [194.117386, 0.028869], [220.111755, 0.120219], [221.120056, 0.046197], [222.127808, 0.031682], [225.139969, 0.058334], [226.086288, 0.08953], [226.122665, 0.026875], [236.108124, 0.030707], [236.145279, 0.029235], [246.127838, 0.08568], [248.108078, 0.167528], [251.154816, 0.025326], [274.121979, 0.049895], [277.170166, 0.062747], [279.149445, 0.087764], [279.163391, 0.027492], [280.132935, 0.169763], [280.144562, 0.038261], [305.164581, 0.065408], [306.147369, 0.037775], [308.188599, 0.0252], [309.196564, 0.192814], [309.207458, 0.037403], [311.17746, 0.316251], [321.197815, 0.500181], [327.209778, 0.07372], [334.204315, 0.026096], [335.212097, 0.155922], [337.192719, 0.144763], [353.223083, 0.074215], [399.243042, 0.056187], [483.267883, 0.038234], [554.31665, 0.03093], [582.311523, 0.043908], [614.337463, 0.222876], [614.356689, 0.040752], [645.379822, 0.529915], [663.390686, 1.0], [663.436707, 0.051399]], "ms2_explained_intensity": 0.8314}, {"metadata": {"COMPOUND_NAME": "Vobatensine B", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "665.404000", "EXACTMASS": "664.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(NC6=C5CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])[C@H](O)C)=C4)C[C@]2([H])[C@@](CC)([H])C1)NC9=CC=CC=C93", "INCHI": "InChI=1S/C41H52N4O4/c1-6-23-20-44(3)35-17-31-24-9-7-8-10-33(24)42-39(31)30(15-27(23)37(35)41(47)49-5)29-16-34-28(18-36(29)48-4)25-11-12-45-19-22-13-26(21(2)46)40(45)32(14-22)38(25)43-34/h7-10,16,18,21-23,26-27,30,32,35,37,40,42-43,46H,6,11-15,17,19-20H2,1-5H3/t21-,22+,23-,26-,27-,30-,32+,35+,37?,40+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474972", "EXTRACTSCAN": "413", "SCANS": "413", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "413", "FORMULA": "C41H52N4O4", "INCHIAUX": "OFBGMBJYHCBISP-HJNQHUIMSA-N", "SELFIES": "[C][N][C@@][Branch1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][H][Branch1][C][H][C][C][=C][Branch2][=Branch1][P][C@@][Branch1][C][H][Branch2][Branch1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][Ring1][Branch1][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][C][H][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][C@][Ring1][=Branch2][Branch1][C][H][C@H1][Branch1][C][O][C][=C][Ring2][Ring1][O][C][C@][Ring2][Ring2][=Branch2][Branch1][C][H][C@@][Branch1][Ring1][C][C][Branch1][C][H][C][Ring2][Ring2][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=C]", "SPLASH": "splash10-01c0-0605009000-232c605139c1c3c5ebe7"}, "peaks": [[122.096947, 0.1529], [128.071503, 0.055205], [130.065506, 0.037441], [136.112442, 0.084702], [168.08107, 0.040226], [182.117615, 0.61237], [182.126038, 0.112506], [182.148514, 0.029332], [196.132965, 0.025521], [254.117737, 0.036674], [281.165405, 0.046625], [307.181305, 0.148585], [307.192505, 0.034193], [309.19632, 0.088151], [321.196747, 0.375853], [321.212189, 0.043301], [327.206848, 0.074838], [327.218048, 0.027435], [335.213684, 0.049125], [339.206116, 0.07616], [562.3078, 0.036794], [615.372498, 0.030168], [616.354492, 0.029919], [633.380127, 0.026565], [647.394958, 0.399618], [665.406128, 1.0], [665.448669, 0.060899], [665.45636, 0.055172], [665.46637, 0.04542]], "ms2_explained_intensity": 0.6489}, {"metadata": {"COMPOUND_NAME": "Vobatensine C", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "665.406000", "EXACTMASS": "664.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(N[C@]6(CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)C5=O)=C4)C[C@]2([H])C(CC)C1)NC9=CC=CC=C93", "INCHI": "InChI=1S/C41H52N4O4/c1-6-23-14-22-15-31-38(23)45(20-22)13-12-41(31)39(46)30-19-35(48-4)27(17-33(30)43-41)28-16-26-24(7-2)21-44(3)34(36(26)40(47)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h8-11,17,19,22-24,26,28,31,34,36,38,42-43H,6-7,12-16,18,20-21H2,1-5H3/t22-,23-,24?,26+,28+,31+,34-,36?,38-,41-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474973", "EXTRACTSCAN": "414", "SCANS": "414", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "414", "FORMULA": "C41H52N4O4", "INCHIAUX": "WXEMIUUVXLHHMS-YIMNKZHESA-N", "SELFIES": "[C][N][C@@][Branch1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][H][Branch1][C][H][C][C][=C][Branch2][=Branch1][S][C@@][Branch1][C][H][Branch2][Branch1][Branch2][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring2][Branch2][N][C@][Branch2][Ring1][=C][C][C][N][C@][Branch1][C][H][C@@][Ring1][#Branch1][Branch1][C][H][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][C@][Ring1][=Branch2][Branch1][C][H][C][C][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][O][C][C@][Ring2][Ring2][=Branch2][Branch1][C][H][C][Branch1][Ring1][C][C][C][Ring2][Ring2][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=N]", "SPLASH": "splash10-014i-0100009000-76913a4efbc10b824281"}, "peaks": [[119.085213, 584.341492], [121.101212, 3021.085938], [122.096886, 2350.345947], [122.103462, 572.10083], [124.111557, 946.129028], [128.070297, 1931.968994], [130.064896, 2977.279053], [130.072784, 902.636719], [136.111298, 1173.264038], [136.114609, 645.5], [138.128952, 964.682617], [150.092773, 670.678711], [150.127518, 4049.970947], [150.136597, 1190.062988], [152.107468, 1887.307983], [152.11528, 569.246887], [152.142654, 1100.149048], [156.080994, 555.410522], [160.076965, 1081.467041], [167.074554, 707.361572], [168.081085, 876.490173], [176.143845, 1733.573975], [180.081055, 968.995728], [180.102142, 1033.694946], [182.117966, 15565.410156], [182.128098, 2681.934082], [182.140594, 781.822815], [182.149048, 727.125], [190.088257, 1037.280029], [194.061371, 1603.550049], [196.075394, 951.321777], [202.086288, 1174.235962], [204.137329, 705.928772], [214.086197, 626.842102], [222.130005, 576.335022], [226.086136, 1592.844971], [228.100616, 2131.049072], [250.123138, 712.200012], [254.117279, 696.516174], [281.164093, 2079.302002], [281.177277, 586.727295], [282.146057, 642.538391], [282.151154, 860.431824], [294.149933, 730.964417], [307.179871, 2458.8479], [307.191467, 561.173218], [310.202301, 778.523987], [325.19223, 2992.910889], [327.205353, 885.270691], [337.18866, 653.27417], [339.20697, 3778.633057], [339.215973, 1094.432007], [351.170502, 585.802795], [351.204926, 1176.012939], [353.223022, 5515.608887], [353.234436, 1183.188965], [365.220856, 634.86853], [407.268738, 2582.344971], [407.282074, 608.395874], [443.230835, 747.680115], [449.245636, 694.057983], [450.256104, 779.002625], [452.234314, 910.239075], [455.257172, 1646.469971], [466.248413, 1856.723022], [468.263672, 3461.489014], [468.277863, 636.865112], [469.27243, 661.413208], [480.266235, 723.662781], [481.270599, 560.20929], [492.264771, 3869.456055], [492.284546, 601.254211], [505.302338, 1040.661011], [520.294739, 1826.063965], [520.309387, 691.557678], [548.289734, 714.853882], [564.284058, 2040.416016], [579.309204, 1290.259033], [579.366516, 2752.73291], [579.37738, 1258.667969], [580.316528, 1331.375], [602.33844, 967.099182], [615.367554, 557.030396], [621.342957, 579.923584], [622.362915, 753.905273], [633.379456, 14071.629883], [633.411194, 791.879028], [633.436462, 576.0], [634.38147, 884.829285], [634.389099, 581.074585], [665.406372, 224676.59375], [665.463562, 15844.410156], [666.475525, 712.167786]], "ms2_explained_intensity": 0.359}, {"metadata": {"COMPOUND_NAME": "Vobatensine D", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "663.389000", "EXACTMASS": "662.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(N=C6[C@]5(O)CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)=C4)C[C@]2([H])/C(C1)=C\\C)NC9=CC=CC=C93", "INCHI": "InChI=1S/C41H50N4O4/c1-6-23-14-22-15-30-38(23)45(20-22)13-12-41(47)31-19-35(48-4)27(17-33(31)43-39(30)41)28-16-26-24(7-2)21-44(3)34(36(26)40(46)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h7-11,17,19,22-23,26,28,30,34,36,38,42,47H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,26+,28+,30+,34-,36?,38-,41-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474974", "EXTRACTSCAN": "415", "SCANS": "415", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "415", "FORMULA": "C41H50N4O4", "INCHIAUX": "SMHQTJHNCYLBKI-IPTWPCOASA-N", "SELFIES": "[C][N][C@@][Branch1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][H][Branch1][C][H][C][C][=C][Branch2][=Branch1][=C][C@@][Branch1][C][H][Branch2][Branch1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring2][=Branch1][N][=C][C@][Ring1][Branch1][Branch1][C][O][C][C][N][C@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][C][H][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][C@][Ring1][=Branch2][Branch1][C][H][C][C][=C][Ring2][Ring1][O][C][C@][Ring2][Ring2][=Branch2][Branch1][C][H][/C][Branch1][Branch1][C][Ring2][Ring2][=C][=C][\\C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=N]", "SPLASH": "splash10-03di-0432019000-47c7e32b426eb6231756"}, "peaks": [[122.096672, 0.076994], [130.064972, 0.043652], [136.112259, 0.077359], [144.08136, 0.033166], [150.128128, 0.033317], [180.102112, 0.266318], [180.111557, 0.052577], [182.117386, 0.178985], [182.127167, 0.024675], [202.086411, 0.033331], [220.113052, 0.117771], [225.138535, 0.02976], [226.087067, 0.031514], [238.1241, 0.02573], [248.106262, 0.068359], [277.16803, 0.030692], [277.172028, 0.028121], [279.150513, 0.025615], [280.128143, 0.036981], [280.133881, 0.068559], [307.178864, 0.027018], [309.157806, 0.029172], [311.174286, 0.071259], [321.197693, 0.063046], [325.189209, 0.026467], [335.211853, 0.032867], [337.191254, 0.06647], [339.203247, 0.032071], [353.222992, 0.103628], [389.25293, 0.026489], [528.263794, 0.025081], [529.248779, 0.084651], [560.291931, 0.062109], [577.352783, 0.050162], [614.33783, 0.083451], [614.346863, 0.047803], [632.345642, 0.060438], [632.35907, 0.025652], [645.378906, 0.111118], [645.389893, 0.039994], [663.389709, 1.0], [663.433105, 0.056985], [663.447693, 0.051204]], "ms2_explained_intensity": 0.6682}, {"metadata": {"COMPOUND_NAME": "Vobatensine E", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "647.394000", "EXACTMASS": "646.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C5C(NC6=C5CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)=CC=C4OC)C[C@]2([H])/C(C1)=C\\C)NC9=CC=CC=C93", "INCHI": "InChI=1S/C41H50N4O3/c1-6-23-16-22-17-30-38-26(14-15-45(20-22)40(23)30)35-32(43-38)12-13-34(47-4)37(35)29-18-27-24(7-2)21-44(3)33(36(27)41(46)48-5)19-28-25-10-8-9-11-31(25)42-39(28)29/h7-13,22-23,27,29-30,33,36,40,42-43H,6,14-21H2,1-5H3/b24-7-/t22-,23-,27+,29+,30-,33-,36?,40-/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474975", "EXTRACTSCAN": "416", "SCANS": "416", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "416", "FORMULA": "C41H50N4O3", "INCHIAUX": "VNXGLJITTYIMLS-HZCDAWBXSA-N", "SELFIES": "[C][N][C@@][Branch1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][H][Branch1][C][H][C][C][=C][Branch2][=Branch1][=Branch2][C@@][Branch1][C][H][Branch2][Ring2][P][C][=C][C][Branch2][Ring2][Ring1][N][C][=C][Ring1][Branch1][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][C][H][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][C@][Ring1][=Branch2][Branch1][C][H][C][C][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][C@][Ring2][Ring2][Branch2][Branch1][C][H][/C][Branch1][Branch1][C][Ring2][Ring2][=N][=C][\\C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][N]", "SPLASH": "splash10-001i-0932000000-c59059380718b06a9fc1"}, "peaks": [[122.096535, 0.230557], [122.102409, 0.05719], [124.113037, 0.043285], [130.065277, 0.067233], [135.104584, 0.033444], [136.111755, 0.134713], [136.120468, 0.032744], [138.125778, 0.025017], [150.090073, 0.036961], [156.080627, 0.030478], [158.095657, 0.025705], [180.101624, 1.0], [180.110992, 0.21148], [180.120895, 0.045216], [180.124756, 0.042335], [180.132248, 0.040131], [181.088303, 0.031158], [182.11821, 0.037631], [212.107635, 0.027375], [214.121185, 0.041912], [220.111664, 0.081589], [220.122955, 0.026963], [225.141159, 0.027685], [226.086395, 0.030705], [226.119141, 0.030717], [236.142075, 0.034217], [248.107559, 0.027842], [248.1474, 0.033153], [252.100632, 0.044093], [252.13942, 0.058953], [264.121246, 0.02517], [266.153381, 0.026499], [274.119446, 0.032274], [274.123413, 0.036123], [278.113281, 0.035483], [279.147095, 0.048583], [280.132172, 0.116809], [280.141632, 0.032223], [280.147308, 0.026816], [280.172485, 0.03331], [305.162506, 0.026268], [308.189941, 0.03218], [311.176086, 0.042713], [321.195618, 0.172327], [323.210938, 0.235366], [323.223145, 0.042812], [337.22699, 0.066913], [345.196472, 0.028635], [391.272308, 0.027584], [401.257874, 0.029447], [584.325867, 0.026499], [615.368042, 0.0271], [616.352295, 0.07859], [616.36145, 0.039508], [647.396057, 0.055878]], "ms2_explained_intensity": 0.8515}, {"metadata": {"COMPOUND_NAME": "Vobatensine F", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "663.389000", "EXACTMASS": "662.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[N+]1([O-])[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(NC6=C5CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)=C4)C[C@]2([H])/C(C1)=C\\C)NC9=CC=CC=C93", "INCHI": "InChI=1S/C41H50N4O4/c1-6-23-14-22-15-32-38-26(12-13-44(20-22)40(23)32)28-19-36(48-4)29(17-34(28)43-38)30-16-27-24(7-2)21-45(3,47)35(37(27)41(46)49-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,27+,30+,32-,35-,37?,40-,45?/m0/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474976", "EXTRACTSCAN": "417", "SCANS": "417", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "417", "FORMULA": "C41H50N4O4", "INCHIAUX": "NQFPQTKBMICJDR-LJVIFRILSA-N", "SELFIES": "[C][N+1][Branch1][C][O-1][C@@][Branch1][O][C@][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][H][Branch1][C][H][C][C][=C][Branch2][=Branch1][O][C@@][Branch1][C][H][Branch2][Branch1][Ring1][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring2][Ring1][N][C][=C][Ring1][Branch1][C][C][N][C@][Branch1][C][H][C@@][Ring1][Branch2][Branch1][C][H][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][C@][Ring1][=Branch2][Branch1][C][H][C][C][=C][Ring2][Ring1][#Branch2][C][C@][Ring2][Ring2][Branch2][Branch1][C][H][/C][Branch1][Branch1][C][Ring2][Ring2][=C][=C][\\C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][N]", "SPLASH": "splash10-0079-0779211000-a231ca8587b3f92987c6"}, "peaks": [[107.072578, 0.025995], [110.09716, 0.027896], [118.06514, 0.030879], [121.08905, 0.031175], [122.096375, 0.236292], [122.104752, 0.042764], [130.064728, 0.355266], [130.073929, 0.049152], [135.104202, 0.182036], [135.113586, 0.030011], [136.111938, 0.589571], [136.119583, 0.123369], [144.080856, 0.099241], [146.096375, 0.02811], [148.112717, 0.048327], [149.1203, 0.122417], [149.129227, 0.033051], [150.127594, 0.098415], [150.135773, 0.027953], [156.080765, 0.036138], [167.074585, 0.041098], [168.082657, 0.026297], [179.092514, 0.030903], [180.101089, 0.172956], [180.110031, 0.025133], [182.096558, 0.039871], [182.116943, 0.031524], [188.107101, 0.03335], [194.059738, 0.091657], [194.096649, 0.050908], [194.100357, 0.027079], [194.116699, 0.024736], [198.090729, 0.028991], [200.1073, 0.058466], [204.078812, 0.025074], [205.08876, 0.044443], [207.103195, 0.081174], [207.107315, 0.026532], [208.111984, 0.031612], [212.107651, 0.037832], [214.086319, 0.036844], [218.096176, 0.050429], [219.104935, 0.03255], [220.074722, 0.04239], [220.112045, 0.220302], [220.121414, 0.045884], [221.120743, 0.063569], [222.091034, 0.033345], [225.114578, 0.043632], [226.085892, 0.080133], [226.124359, 0.038884], [232.114868, 0.026953], [236.10643, 0.04811], [236.141113, 0.045808], [236.145996, 0.027363], [238.122665, 0.025003], [246.093475, 0.035159], [246.127426, 0.109993], [246.138611, 0.026526], [248.107101, 0.368276], [248.116913, 0.085695], [248.142487, 0.027973], [251.092728, 0.036972], [251.130157, 0.062321], [252.101151, 0.032689], [266.117004, 0.042659], [274.122467, 0.127335], [277.134491, 0.033352], [279.148193, 0.028497], [280.133209, 0.371143], [280.145233, 0.080872], [294.20816, 0.042168], [295.141815, 0.026379], [302.151459, 0.025543], [305.164948, 0.036912], [306.148773, 0.16419], [306.15683, 0.050585], [306.164429, 0.033999], [309.159607, 0.045137], [309.196594, 0.166899], [321.194611, 0.041418], [323.212036, 1.0], [323.241089, 0.054649], [323.253571, 0.048779], [330.150635, 0.025838], [335.21167, 0.109353], [335.227295, 0.028616], [337.226807, 0.922305], [337.23941, 0.206151], [337.257446, 0.052764], [337.268982, 0.036915], [361.22525, 0.025653], [363.24231, 0.031503], [365.260986, 0.025166], [368.1875, 0.056119], [389.25473, 0.025539], [401.269043, 0.029367], [405.290436, 0.035827], [419.233185, 0.028366], [436.236877, 0.02484], [438.25351, 0.117431], [452.26236, 0.061487], [452.272736, 0.060562], [453.277832, 0.054363], [464.265656, 0.033754], [464.272369, 0.026485], [466.284912, 0.034235], [467.267181, 0.028596], [473.273163, 0.025031], [476.270935, 0.047335], [479.234314, 0.04138], [485.283112, 0.064988], [490.285767, 0.034852], [499.292145, 0.073809], [499.299255, 0.036555], [502.250397, 0.051917], [556.331604, 0.04065], [558.346985, 0.066867], [558.357422, 0.029284], [584.326782, 0.126056], [586.302856, 0.030172], [586.343079, 0.088632], [588.325012, 0.037858], [592.315674, 0.026717], [602.336121, 0.056896], [602.346436, 0.029542], [616.352539, 0.313484], [616.371399, 0.072725], [618.367737, 0.058111], [631.362793, 0.037412], [645.37738, 0.047622], [663.391846, 0.033511]], "ms2_explained_intensity": 0.9671}, {"metadata": {"COMPOUND_NAME": "Vobtusine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "719.380000", "EXACTMASS": "718.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@]12[C@]3(CC4)C5=CC=CC(OC)=C5N1C[C@@]6(CN(CC7)C([C@@]7(C(C=CC=C8)=C8N9)C9=C(C(OC)=O)C%10)[C@]%11%10[C@H]6OCC%11)C[C@]2([H])C[C@@]%12%13[C@]3([H])N4CC[C@@H]%12OCC%13", "INCHI": "InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35?,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474977", "EXTRACTSCAN": "418", "SCANS": "418", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "418", "FORMULA": "C43H50N4O6", "INCHIAUX": "IIMPGJMHQMBXKL-ZOCGUWFCSA-N", "SELFIES": "[O][C@][C@][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring1][=N][C][C@@][Branch2][Branch1][Ring2][C][N][Branch1][Ring1][C][C][C][Branch2][Ring1][=C][C@@][Ring1][Ring1][Branch1][N][C][Branch1][Branch1][C][=C][C][=C][=C][Ring1][C][N][C][Ring1][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][C@@][Ring1][C][C@H1][Ring2][Ring1][#Branch1][O][C][C][Ring1][Branch1][C][C@][Ring2][Ring2][#Branch2][Branch1][C][H][C][C@@][C@][Ring2][Ring2][=N][Branch1][C][H][N][Ring2][Ring2][=N][C][C][C@@H1][Ring1][#Branch1][O][C][C][Ring1][#Branch2]", "SPLASH": "splash10-0uxr-0408005900-1ecc19f44cc57b41238c"}, "peaks": [[136.068329, 0.061214], [138.083466, 0.030566], [152.099594, 0.137353], [162.083878, 0.037806], [167.065384, 0.054514], [168.073471, 0.344307], [169.076889, 0.061881], [188.099152, 0.055882], [196.068481, 0.090949], [228.094269, 0.134255], [303.141235, 0.054533], [329.157654, 0.106022], [330.160187, 0.027712], [331.137085, 0.398752], [332.140167, 0.096472], [357.153015, 0.618815], [358.15564, 0.166072], [359.161224, 0.027333], [363.162933, 0.048202], [389.178955, 0.078632], [474.269073, 0.043416], [669.3396, 0.640987], [670.341797, 0.312907], [671.344299, 0.081977], [687.348145, 0.030773], [701.365051, 1.0], [702.368286, 0.506104], [703.372131, 0.136104], [719.381897, 0.040536]], "ms2_explained_intensity": 0.8146}, {"metadata": {"COMPOUND_NAME": "Vomicine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "381.181000", "EXACTMASS": "380.174", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O=C1C[C@@](OCC=C2CN(C)CC3)([H])[C@@]([C@@]2([H])CC4=O)([H])[C@@]5([H])[C@]43C6=CC=CC(O)=C6N51", "INCHI": "InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474978", "EXTRACTSCAN": "419", "SCANS": "419", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "419", "FORMULA": "C22H24N2O4", "INCHIAUX": "ZMTYENXGROJCEA-LNKPQSDASA-N", "SELFIES": "[O][=C][C][C@@][Branch1][N][O][C][C][=C][C][N][Branch1][C][C][C][C][Branch1][C][H][C@@][Branch1][#Branch2][C@@][Ring1][=Branch2][Branch1][C][H][C][C][=O][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][=Branch1][Ring1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Ring1][O][Ring2][Ring1][#C]", "SPLASH": "splash10-001i-0349000000-5e3488f03c291115de7c"}, "peaks": [[115.053268, 0.032266], [146.060287, 0.046913], [154.063248, 0.030137], [160.075455, 0.084626], [167.072449, 0.026373], [168.081345, 0.028407], [170.060593, 0.050321], [172.075119, 0.046144], [183.067657, 0.03434], [184.074783, 0.040779], [186.055984, 0.029147], [192.078918, 0.027199], [196.075256, 0.052577], [197.08017, 0.033905], [198.086624, 0.027088], [199.063583, 0.042418], [200.067902, 0.037335], [200.074402, 0.024665], [204.080673, 0.029396], [210.090164, 0.070507], [216.073868, 0.029685], [220.076843, 0.047939], [221.082947, 0.041265], [222.090439, 0.039359], [228.069397, 0.026526], [234.090424, 0.050449], [235.093552, 0.026287], [236.09552, 0.042654], [238.08519, 0.034418], [250.090485, 0.027105], [252.073425, 0.02553], [252.090439, 0.028613], [254.107727, 0.026946], [262.088501, 0.031076], [263.094055, 0.027098], [264.10083, 0.044654], [278.113342, 0.042869], [280.099182, 0.044871], [324.121277, 0.040649], [381.180908, 1.0], [382.183807, 0.491905], [382.354065, 0.024906], [383.185028, 0.034246]], "ms2_explained_intensity": 0.4075}, {"metadata": {"COMPOUND_NAME": "Wieland-Gumlich aldehyde", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "311.175000", "EXACTMASS": "310.168", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "O[C@H](OCC=C1C2)[C@@]([C@H]1C[C@@H]3N2CC4)([H])[C@@]5([H])[C@]34C6=CC=CC=C6N5", "INCHI": "InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16+,17-,18+,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474979", "EXTRACTSCAN": "420", "SCANS": "420", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "420", "FORMULA": "C19H22N2O2", "INCHIAUX": "UFUDXCDPABDFHK-SRCYXDNASA-N", "SELFIES": "[O][C@H1][Branch1][=Branch1][O][C][C][=C][C][C@@][Branch1][O][C@H1][Ring1][Ring2][C][C@@H1][N][Ring1][=Branch1][C][C][Branch1][C][H][C@@][Branch1][C][H][C@][Ring1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2]", "SPLASH": "splash10-03dl-0912000000-1d50bbbbe58581ed31a2"}, "peaks": [[103.053505, 0.038471], [106.064697, 0.493993], [106.156555, 0.026207], [107.069168, 0.082999], [108.079498, 0.032433], [115.053848, 0.138358], [116.057472, 0.032794], [117.062576, 0.156443], [118.064804, 0.261445], [119.068634, 0.031082], [122.060516, 0.032296], [124.075081, 0.204129], [125.062607, 0.060054], [127.053474, 0.060788], [128.056549, 0.070697], [129.066498, 0.047599], [130.064728, 0.289266], [131.069489, 0.047026], [132.08017, 0.074527], [134.060181, 0.039016], [142.065094, 0.047876], [143.072067, 0.15241], [144.080139, 0.677244], [144.186493, 0.024837], [145.083954, 0.089357], [148.075394, 0.038258], [154.065399, 0.028949], [156.079987, 0.081481], [158.091934, 0.030863], [160.075287, 0.094277], [167.072845, 0.146295], [168.080368, 0.161394], [169.082642, 0.038253], [170.094452, 0.028384], [180.080734, 0.12001], [181.085953, 0.046877], [182.095459, 0.037454], [191.073624, 0.029186], [192.080383, 0.046197], [193.087753, 0.053511], [194.096207, 0.12994], [195.09816, 0.032864], [204.080414, 0.078199], [205.087311, 0.060324], [206.094254, 0.044178], [207.101456, 0.026069], [210.092621, 0.031824], [217.08812, 0.037082], [218.09494, 0.061145], [219.098602, 0.032286], [220.110687, 0.067128], [221.112839, 0.025694], [222.097992, 0.038981], [240.101974, 0.036311], [265.133423, 0.10961], [266.13736, 0.027301], [311.175781, 1.0], [312.178772, 0.278804]], "ms2_explained_intensity": 0.64}, {"metadata": {"COMPOUND_NAME": "Yohimbine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "355.202000", "EXACTMASS": "354.194", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "[H][C@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=CC=C5", "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/t12-,15-,17-,18-,19+/m0/s1", "LIBRARYQUALITY": "3", "PI": "Mehdi Beniddir", "DATACOLLECTOR": "Alexander Fox Ramos", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474980", "EXTRACTSCAN": "421", "SCANS": "421", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "421", "FORMULA": "C21H26N2O3", "INCHIAUX": "BLGXFZZNTVWLAY-SCYLSFHTSA-N", "SELFIES": "[H][C@][Branch1][Ring2][N][C][C][Branch2][Ring1][P][C][C@@][Branch1][S][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][H][C@][Ring1][Ring1][Branch1][C][H][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1]", "SPLASH": "splash10-0006-0900000000-311ee216f235c4962a7d"}, "peaks": [[106.065598, 0.028048], [115.054268, 0.108238], [116.058136, 0.031117], [117.068192, 0.162805], [118.070335, 0.032762], [127.054031, 0.076229], [128.055542, 0.039294], [130.065063, 0.030751], [134.096008, 0.035164], [143.072754, 0.144995], [144.080505, 1.0], [145.084167, 0.166163], [212.127716, 0.108254], [355.200653, 0.031799]], "ms2_explained_intensity": 0.7831}, {"metadata": {"COMPOUND_NAME": "Yunnanensine", "IONSOURCE": "LC-ESI", "INSTRUMENT": "qTof", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "329.185000", "EXACTMASS": "328.179", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC([C@](C1=CC2=CC=CC=C2N1)([C@@]3([H])/C(CNCC3)=C\\C)CO)=O", "INCHI": "InChI=1S/C19H24N2O3/c1-3-13-11-20-9-8-15(13)19(12-22,18(23)24-2)17-10-14-6-4-5-7-16(14)21-17/h3-7,10,15,20-22H,8-9,11-12H2,1-2H3/b13-3-/t15-,19+/m1/s1", "LIBRARYQUALITY": "3", "PI": "Beniddir/Le Pogam", "DATACOLLECTOR": "Sarah Szwarc", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "MIADB", "SPECTRUMID": "CCMSLIB00012474981", "EXTRACTSCAN": "422", "SCANS": "422", "SOURCE_INSTRUMENT": "LC-ESI-qTof", "SOURCE_SCANS": "422", "FORMULA": "C19H24N2O3", "INCHIAUX": "JRTZMTILBXNYEF-DEISKKBLSA-N", "SELFIES": "[C][O][C][Branch2][Ring2][Ring2][C@][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Branch1][S][C@@][Branch1][C][H][/C][Branch1][#Branch1][C][N][C][C][Ring1][#Branch1][=C][\\C][C][O][=O]", "SPLASH": "splash10-0006-0900000000-0918328078ca1aadcee4"}, "peaks": [[108.080727, 0.140646], [110.096382, 0.578157], [110.103546, 0.094742], [115.05394, 0.347442], [115.060875, 0.048821], [118.06543, 0.06503], [130.065094, 0.166635], [130.072388, 0.026013], [141.057297, 0.026576], [142.065186, 1.0], [142.072647, 0.145772], [142.09259, 0.040161], [158.060257, 0.065845], [160.075439, 0.040535], [167.072739, 0.134354], [167.081573, 0.026879], [168.080978, 0.060162], [170.059631, 0.026396], [180.080475, 0.114607], [181.088837, 0.095021], [192.080597, 0.037306], [193.088181, 0.082473], [194.096451, 0.190623], [194.105667, 0.034079], [195.104065, 0.030251], [196.112503, 0.04147], [206.096069, 0.069353], [207.104218, 0.038741], [224.106216, 0.02853]], "ms2_explained_intensity": 0.9516}]